%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "2.28", %%% date = "08 November 2023", %%% time = "10:47:38 MST", %%% filename = "ijqc2000.bib", %%% address = "University of Utah %%% Department of Mathematics, 110 LCB %%% 155 S 1400 E RM 233 %%% Salt Lake City, UT 84112-0090 %%% USA", %%% telephone = "+1 801 581 5254", %%% FAX = "+1 801 581 4148", %%% URL = "https://www.math.utah.edu/~beebe", %%% checksum = "60155 91957 356310 3770192", %%% email = "beebe at math.utah.edu, beebe at acm.org, %%% beebe at computer.org (Internet)", %%% codetable = "ISO/ASCII", %%% keywords = "bibliography, BibTeX, International Journal %%% of Quantum Chemistry, IJQC", %%% license = "public domain", %%% supported = "no", %%% docstring = "This is a COMPLETE bibliography of %%% publications in the International Journal of %%% Quantum Chemistry (CODEN IJQCB2, ISSN %%% 0020-7608), published by John Wiley and Sons, %%% Inc, for the years 2000--2009. Companion %%% bibliographies, ijqc1970.bib ... %%% ijqc2010.bib, cover other decades. %%% %%% The publisher maintains a World-Wide Web site %%% for the journal at %%% %%% http://www.interscience.wiley.com/jpages/0020-7608/ %%% %%% but to follow the pointer to the %%% tables-of-contents requires an account with %%% the publisher. %%% %%% ############################################# %%% # This bibliography is dedicated to the # %%% # memory of Per-Olov Lowdin, 28 October # %%% # 1916 -- 6 October 2000. # %%% # # %%% # Per-Olov was an outstanding teacher and # %%% # researcher, founder of the Uppsala Summer # %%% # School and Florida Winter School in # %%% # Quantum Chemistry (attended by thousands # %%% # of scientists from scores of countries), # %%% # founder of the Sanibel Conferences in # %%% # Quantum Chemistry and Quantum Biology (he # %%% # attended the 40th in March 2000), founder # %%% # and Editor-in-Chief of the International # %%% # Journal of Quantum Chemistry, and founder # %%% # and Editor-in-Chief of the Academic Press # %%% # book series, Advances in Quantum # %%% # Chemistry, fondly known to many of us as # %%% # Adventures in .... :^) # %%% # # %%% # Per-Olov was an inspiring role model to a # %%% # great many people, and was also my thesis # %%% # co-advisor. We miss him, and we thank # %%% # him. # %%% ############################################# %%% %%% At version 2.28, the COMPLETE year coverage %%% looked like this: %%% %%% 1987 ( 2) 1996 ( 0) 2005 ( 495) %%% 1988 ( 0) 1997 ( 2) 2006 ( 361) %%% 1989 ( 0) 1998 ( 0) 2007 ( 345) %%% 1990 ( 0) 1999 ( 1) 2008 ( 326) %%% 1991 ( 0) 2000 ( 370) 2009 ( 398) %%% 1992 ( 0) 2001 ( 258) 2010 ( 3) %%% 1993 ( 0) 2002 ( 403) 2011 ( 2) %%% 1994 ( 0) 2003 ( 318) 2012 ( 1) %%% 1995 ( 0) 2004 ( 424) %%% %%% Article: 3708 %%% Book: 1 %%% %%% Total entries: 3709 %%% %%% In this bibliography, entries are sorted %%% first by ascending year, and within each %%% year, alphabetically by author or editor, %%% and then, if necessary, by the 3-letter %%% abbreviation at the end of the BibTeX %%% citation tag, using the bibsort -byyear %%% utility. Year order has been chosen to make %%% it easier to identify the most recent work. %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility.", %%% } %%% ==================================================================== @Preamble{"\input ijqc.sty" # "\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi" # "\ifx \undefined \ocirc \def \ocirc #1{{\accent'27#1}}\fi" # "\ifx \undefined \sech \def \sech{{\rm sech}} \fi" } %%% ==================================================================== %%% Acknowledgement abbreviations: @String{ack-nhfb = "Nelson H. F. Beebe, University of Utah, Department of Mathematics, 110 LCB, 155 S 1400 E RM 233, Salt Lake City, UT 84112-0090, USA, Tel: +1 801 581 5254, FAX: +1 801 581 4148, e-mail: \path|beebe@math.utah.edu|, \path|beebe@acm.org|, \path|beebe@computer.org| (Internet), URL: \path|https://www.math.utah.edu/~beebe/|"} %%% ==================================================================== %%% Journal abbreviations: @String{j-IJQC = "International Journal of Quantum Chemistry"} @String{j-J-MATH-PHYS = "Journal of Mathematical Physics"} %%% ==================================================================== %%% Publisher abbreviations: @String{pub-WILEY = "John Wiley"} @String{pub-WILEY:adr = "New York, NY, USA"} %%% ==================================================================== %%% Bibliography entries, sorted in publication order: @Article{Romera:1997:ASD, author = "E. Romera and J. S. Dehesa and Toshikatsu Koga", title = "Analytical {Schwartz} Density Applied to Heavy Two-Electron Ions", journal = j-IJQC, volume = "61", number = "3", pages = "525--531", day = "20", month = jan, year = "1997", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 07:11:06 2002", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Romera:2002:EAS}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=42422; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=42422&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", journalabr = "Int J Quant Chem", } @Article{Frolov:1997:EFS, author = "Alexei M. Frolov and Vedene H. {Smith, Jr.}", title = "Exact Finite Series for the Few-Body Auxiliary Functions", journal = j-IJQC, volume = "63", number = "1", pages = "269--278", day = "15", month = may, year = "1997", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/(SICI)1097-461X(1997)63:1<269::AID-QUA28>3.0.CO;2-5", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Oct 4 06:59:08 MDT 2011", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Frolov:2009:EEF}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=42572; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=42572&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", journalabr = "Int J Quant Chem", onlinedate = "6 Dec 1998", } @Article{Soscun:2000:IST, author = "Humberto Soscun and Javier Hern{\'a}ndez and Olga Castellano", title = "Ab initio study of the topology of the charge distribution of {H$_3$SiO(H)AlH$_3$} conformers", journal = j-IJQC, volume = "76", number = "1", pages = "1--9", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503201/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503201/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503201&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shalabi:2000:CVW, author = "A. S. Shalabi and E. M. Nour and W. S. Abdel Halim", title = "Characterization of {van der Waals} interaction potentials $ {D}_{4h} $ and $ {T}_d $ configurations of {He$_4$}", journal = j-IJQC, volume = "76", number = "1", pages = "10--22", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503192/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503192/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503192&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Feng:2000:TSS, author = "Jikang Feng and Aimin Ren and Weiquan Tian and Maofa Ge and Zhiru Li and Chiachung Sun and Xuehe Zheng and Michael C. Zerner", title = "Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives {C$_{60}$ O$_n$} $ (n = 2, 3)$", journal = j-IJQC, volume = "76", number = "1", pages = "23--43", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503193/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503193/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503193&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chong:2000:DFC, author = "Delano P. Chong and Germ{\'a}n Cavigliasso", title = "Density functional calculation of core-electron binding energies of isomers of {C$_3$ H$_6$ O$_2$} and {C$_3$ H$_5$ NO}", journal = j-IJQC, volume = "76", number = "1", pages = "44--50", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503194/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503194/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503194&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zheng:2000:TPL, author = "Neng-Wu Zheng and Yu-Jie Sun and Tao Wang and Dong-Xia Ma and Yi Zhang and Wei Su", title = "Transition probability of lithium atom and lithiumlike ions with weakest bound electron wave functions and coupled equations", journal = j-IJQC, volume = "76", number = "1", pages = "51--61", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503195/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503195/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503195&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pye:2000:IIL, author = "Cory C. Pye", title = "An ab initio investigation of lithium ion hydration. {II}. {Tetra}- versus hexacoordination and halide complexes", journal = j-IJQC, volume = "76", number = "1", pages = "62--76", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503196/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503196/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503196&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wang:2000:PLM, author = "Xuefeng Wang and Qi-Zong Qin", title = "Peroxide linkage {N$_2$ O$_4$} molecule: {Prediction} of new {ONOONO} isomers", journal = j-IJQC, volume = "76", number = "1", pages = "77--82", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503197/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503197/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503197&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Flocke:2000:IAH, author = "N. Flocke and T. G. Schmalz", title = "{IPM} approach to {Hubbard} model. {Applications} and limitations of restricted {CI} calculations to ground states of some$ \pi $ networks containing fused $5$- and $6$-membered rings", journal = j-IJQC, volume = "76", number = "1", pages = "83--98", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503198/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503198/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503198&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Das:2000:RAC, author = "A. K. Das and T. K. Ghosh and D. Ray and T. K. Mukherjee and P. K. Mukherjee", title = "Radial and angular correlations in doubly excited states: {A} time-dependent perturbation approach", journal = j-IJQC, volume = "76", number = "1", pages = "99--104", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503199/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503199/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503199&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Diez:2000:DFS, author = "Reinaldo Pis Diez", title = "Density functional study of small molybdenum clusters", journal = j-IJQC, volume = "76", number = "1", pages = "105--112", day = "5", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503200/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503200/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503200&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:KR, author = "Anonymous", title = "{Klaus R{\"u}denberg}", journal = j-IJQC, volume = "76", number = "2", pages = "113--113", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503180/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503180/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503180&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zerner:2000:IKR, author = "Michael C. Zerner", title = "Introduction: {Klaus R{\"u}denberg}", journal = j-IJQC, volume = "76", number = "2", pages = "115--130", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503165/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503165/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503165&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "76", number = "2", pages = "131--136", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503166/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503166/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503166&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kolczewski:2000:ICM, author = "Ch. Kolczewski and K. Fink and V. Staemmler", title = "Ab initio calculation of the magnetic exchange coupling in linear oxo-bridged heterobinuclear complexes of titanium {(III)}, vanadium {(III)}, and chromium {(III)}", journal = j-IJQC, volume = "76", number = "2", pages = "137--147", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503167/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503167/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503167&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Koch:2000:RIA, author = "Wolfhard Koch", title = "On {R{\"u}denberg}'s integral approximations and their unrestricted and combined use in molecular orbital theories of {Hartree--Fock} type", journal = j-IJQC, volume = "76", number = "2", pages = "148--160", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503168/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503168/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503168&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chaudhury:2000:SCR, author = "Pinaki Chaudhury and S. P. Bhattacharyya", title = "Stochastic construction of reaction paths: {A} genetic algorithm-based approach", journal = j-IJQC, volume = "76", number = "2", pages = "161--168", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503169/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503169/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503169&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lee:2000:EPA, author = "Michael S. Lee and Martin Head-Gordon", title = "Extracting polarized atomic orbitals from molecular orbital calculations", journal = j-IJQC, volume = "76", number = "2", pages = "169--184", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503170/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503170/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503170&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sychrovsky:2000:BAA, author = "Vladim{\'\i}r Sychrovsk{\'y} and Petr {\v{C}}{\'a}rsky and Hans Lischka", title = "{B$_k$} approximation applied to the multireference configuration interaction method", journal = j-IJQC, volume = "76", number = "2", pages = "185--196", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503171/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503171/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503171&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Skurski:2000:PBT, author = "Piotr Skurski and Maciej Gutowski and Jack Simons", title = "On the possibility of binding of two electrons to dipole potentials", journal = j-IJQC, volume = "76", number = "2", pages = "197--204", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503172/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503172/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503172&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{VanMourik:2000:GBS, author = "Tanja {Van Mourik} and Thom H. {Dunning, Jr.}", title = "{Gaussian} basis sets for use in correlated molecular calculations. {VIII}. {Standard} and augmented sextuple zeta correlation consistent basis sets for aluminum through argon", journal = j-IJQC, volume = "76", number = "2", pages = "205--221", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503173/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503173/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503173&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{VonSzentpaly:2000:MCD, author = "L{\'a}szl{\'o} {Von Szentp{\'a}ly}", title = "Modeling the charge dependence of total energy and its relevance to electrophilicity", journal = j-IJQC, volume = "76", number = "2", pages = "222--234", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503174/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503174/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503174&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kryachko:2000:DBM, author = "Eugene S. Kryachko and David R. Yarkony", title = "Diabatic bases and molecular properties", journal = j-IJQC, volume = "76", number = "2", pages = "235--243", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503175/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503175/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503175&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Steinborn:2000:MCF, author = "E. O. Steinborn and H. H. H. Homeier and I. Ema and R. Lopez and G. Ram{\'\i}rez", title = "Molecular calculations with {$B$} functions", journal = j-IJQC, volume = "76", number = "2", pages = "244--251", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503176/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503176/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503176&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nalewajski:2000:ICD, author = "Roman F. Nalewajski", title = "Integral constraint on the density functional for nonadditive kinetic energy in {Kohn--Sham} theory for subsystems", journal = j-IJQC, volume = "76", number = "2", pages = "252--258", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503177/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503177/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503177&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sorensen:2000:VSB, author = "Thomas E. Sorensen and Walter B. England", title = "Valence States of {BeO}: {Feynman}'s Way", journal = j-IJQC, volume = "76", number = "2", pages = "259--279", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503178/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503178/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503178&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Weniger:2000:ATT, author = "Ernst Joachim Weniger", title = "Addition theorems as three-dimensional {Taylor} expansions", journal = j-IJQC, volume = "76", number = "2", pages = "280--295", day = "15", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:27 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503179/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/69503179/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503179&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sendt:2000:QCS, author = "Karina Sendt and Timothy W. Schmidt and George B. Bacskay", title = "Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the $ \tilde {X}({}^1 {A}^\prime) $, $ \tilde {a}({}^3 {A}^{\prime \prime }) $ and $ \tilde {A}({}^1 {A}^{\prime \prime }) $ states of {CHCl} and {CFCl}", journal = j-IJQC, volume = "76", number = "3", pages = "297--305", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Jul 04 08:54:41 2008", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000290/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000290/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000290&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Forsberg:2000:CBM, author = "Bj{\"o}rn Forsberg and Zhi He and Yuan He and Dieter Cremer", title = "Convergence behavior of the {M{\o}ller--Plesset} perturbation series: {Use} of {Feenberg} scaling for the exclusion of backdoor intruder states", journal = j-IJQC, volume = "76", number = "3", pages = "306--330", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000276/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000276/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000276&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Krauss:2000:ISM, author = "Morris Krauss", title = "Ab initio structures of metalloenzyme active sites: {Application} to metalloglutathione transferase", journal = j-IJQC, volume = "76", number = "3", pages = "331--340", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000277/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000277/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000277&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Minikis:2000:TGT, author = "Ryan M. Minikis and Jan H. Jensen", title = "Toward a general theory of hydrogen bonding: {A} study of hydrogen bonds involving {H$_2$ O} and {HF}", journal = j-IJQC, volume = "76", number = "3", pages = "341--358", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000278/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000278/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000278&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dolg:2000:PRD, author = "M. Dolg and W. Liu and S. Kalvoda", title = "Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: {Gadolinium} diatomics {GdX} ({X} = {H}, {N}, {O}, {F}, {P}, {S}, {Cl}, {Gd})", journal = j-IJQC, volume = "76", number = "3", pages = "359--370", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000279/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000279/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000279&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pernpointner:2000:AEF, author = "Markus Pernpointner and Peter Schwerdtfeger and Bernd A. Hess", title = "Accurate electric field gradients for the coinage metal chlorides using the {PCNQM} method", journal = j-IJQC, volume = "76", number = "3", pages = "371--384", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000280/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000280/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000280&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fulde:2000:GSW, author = "Peter Fulde", title = "Ground-state wave functions and energies of solids", journal = j-IJQC, volume = "76", number = "3", pages = "385--395", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000281/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000281/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000281&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yanai:2000:NAE, author = "Takeshi Yanai and Kazuhiro Ishida and Haruyuki Nakano and Kimihiko Hirao", title = "New algorithm for electron repulsion integrals oriented to the general contraction scheme", journal = j-IJQC, volume = "76", number = "3", pages = "396--406", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000282/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000282/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000282&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gritsenko:2000:EPS, author = "O. V. Gritsenko and P. R. T. Schipper and E. J. Baerends", title = "Ensuring proper short-range and asymptotic behavior of the exchange-correlation {Kohn--Sham} potential by modeling with a statistical average of different orbital model potentials", journal = j-IJQC, volume = "76", number = "3", pages = "407--419", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000283/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000283/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000283&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Scheurer:2000:ELM, author = "P. Scheurer and W. H. E. Schwarz", title = "Externally localized molecular orbitals: {A} numerical investigation of localization degeneracy", journal = j-IJQC, volume = "76", number = "3", pages = "420--427", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000284/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000284/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000284&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Scheurer:2000:CDS, author = "P. Scheurer and W. H. E. Schwarz", title = "Continuous degeneracy of sets of localized orbitals", journal = j-IJQC, volume = "76", number = "3", pages = "428--433", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000285/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000285/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000285&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Schmidt:2000:CF, author = "Michael W. Schmidt and Mark S. Gordon and Jerry A. Boatz", title = "Cubic fuels?", journal = j-IJQC, volume = "76", number = "3", pages = "434--446", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000286/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000286/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000286&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bruna:2000:ESM, author = "Pablo J. Bruna and Friedrich Grein", title = "The electron-spin magnetic moments ($g$-factors) of {C$_2^-$}, {N$_2^-$}, {O$_2^-$}, and {F$_2^-$} and corresponding {M$^+$ X$_2^-$} radicals ({M} = alkali metal)", journal = j-IJQC, volume = "76", number = "3", pages = "447--457", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000287/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000287/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000287&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sanz:2000:DVC, author = "Javier Fdez. Sanz and Carmen J. Calzado and Antonio M{\'a}rquez", title = "{DFT} {\em versus\/} {CI} determination of the electron-transfer matrix element in some case examples", journal = j-IJQC, volume = "76", number = "3", pages = "458--463", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000288/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000288/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000288&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Barnett:2000:SCA, author = "Michael P. Barnett", title = "Symbolic calculation of auxiliary functions for molecular integrals over {Slater} orbitals", journal = j-IJQC, volume = "76", number = "3", pages = "464--472", day = "20", month = jan, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000289/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000289/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000289&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Andrae:2000:NES, author = "Dirk Andrae and Markus Reiher and Juergen Hinze", title = "Numerical electronic structure calculations for atoms. {II}. {Generalized} variable transformation and relativistic calculations", journal = j-IJQC, volume = "76", number = "4", pages = "473--499", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000687/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000687/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000687&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zheng:2000:RIM, author = "Yujun Zheng and Xizhang Yi and Daren Guan", title = "Rotationally inelastic molecule-surface scattering: dynamical lie algebraic method", journal = j-IJQC, volume = "76", number = "4", pages = "500--510", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000681/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000681/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000681&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kantorovich:2000:AGF, author = "L. N. Kantorovich", title = "Application of the group function theory to infinite systems", journal = j-IJQC, volume = "76", number = "4", pages = "511--534", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000682/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000682/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000682&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Belmiloud:2000:RVE, author = "D. Belmiloud and M. Jacon", title = "Rotation-vibration energy levels from recent potential energy surfaces for the ground electronic states of {NO$_2$} and {H$_2$ O}", journal = j-IJQC, volume = "76", number = "4", pages = "535--540", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000685/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000685/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000685&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2000:CIH, author = "Cheng Chen and Shuang-Fuh Shyu", title = "Conformers and intramolecular hydrogen bonding of the oxalic acid monomer and its anions", journal = j-IJQC, volume = "76", number = "4", pages = "541--551", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000686/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000686/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000686&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dehareng:2000:ISO, author = "Dominique Dehareng and Georges Dive and Alec Moradpour", title = "Ab initio study of organic mixed valency", journal = j-IJQC, volume = "76", number = "4", pages = "552--573", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000683/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000683/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000683&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tanaka:2000:ICH, author = "Kazuyoshi Tanaka and Mayumi Okada and Yuanhe Huang and Takao Yoshii and Akihiro Ito", title = "An instability condition for the {Hartree--Fock} solution of the infinite one-dimensional system with two-crossing bands. {I}. {Singlet}-instability check of metallic carbon nanotube", journal = j-IJQC, volume = "76", number = "4", pages = "574--582", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000684/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000684/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000684&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:IAQ, author = "Anonymous", title = "The {International Academy of Quantum Molecular Science} elected the following new members", journal = j-IJQC, volume = "76", number = "4", pages = "583--583", day = "5", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000688/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000688/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000688&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2000:ASP, author = "Jin-Quan Chen and Peng-Dong Fan and Josef Paldus", title = "Algebraic solutions for point groups: {Cubic} groups {$G$} in the group chain {$ G \supset T \supset D_2 \supset C_2$}", journal = j-IJQC, volume = "76", number = "5", pages = "585--599", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000589/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000589/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000589&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dardenne:2000:MIS, author = "L. E. Dardenne and N. Makiuchi and L. A. C. Malbouisson and J. D. M. Vianna", title = "Multiplicity, instability, and {SCF} convergence problems in {Hartree--Fock} solutions", journal = j-IJQC, volume = "76", number = "5", pages = "600--610", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000581/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000581/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000581&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gutman:2000:ADS, author = "Ivan Gutman and Sandi Klav{\v{z}}ar and Amal Rajapakse", title = "Average distances in square-cell configurations", journal = j-IJQC, volume = "76", number = "5", pages = "611--617", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000582/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000582/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000582&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yalcin:2000:ESS, author = "Zeynel Yal{\c{c}}{\i}n and Met{\i}n Akta{\c{s}} and Mehmet {\c{S}}{\i}m{\c{s}}ek", title = "Exact solutions of the {Schr{\"o}dinger} equation for $^{1, 3}$ {\em {S\/}} states of the atom with {Fues-Kratzer}-type potential", journal = j-IJQC, volume = "76", number = "5", pages = "618--625", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Nov 01 08:47:31 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000583/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000583/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000583&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Petrie:2000:DBS, author = "Simon Petrie", title = "Do branched structures exist for cyanide-containing magnesium compounds? {Computational} studies on a range of mixed-ligand compounds {XMg(CN)} ({X} = {F}, {Cl}, {OH}, {SH}, {NH$_2$}, {CH$_3$}, {CN})", journal = j-IJQC, volume = "76", number = "5", pages = "626--642", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000584/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000584/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000584&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Politzer:2000:PSF, author = "Peter Politzer and Jane S. Murray and Fakher Abu-Awwad", title = "Prediction of solvation free energies from computed properties of solute molecular surfaces", journal = j-IJQC, volume = "76", number = "5", pages = "643--647", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000585/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000585/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000585&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jayakumar:2000:SIS, author = "N. Jayakumar and P. Kolandaivel", title = "Studies of isomer stability using the maximum hardness principle {(MHP)}", journal = j-IJQC, volume = "76", number = "5", pages = "648--655", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000586/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000586/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000586&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wensheng:2000:EFS, author = "Deng Wensheng and Gou Bingcong and Han Lihong and Li Qianshu", title = "Energies, fine structures, and transition rates of the core-excited states in {BeII}", journal = j-IJQC, volume = "76", number = "5", pages = "656--661", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000587/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000587/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000587&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kolandaivel:2000:SCB, author = "P. Kolandaivel and N. Suba and K. Senthilkumar", title = "Study of chemical bonding in {H$_2$} and {HF} molecules: {Wave} function and density functional theory {(DFT)} parameters approach", journal = j-IJQC, volume = "76", number = "5", pages = "662--669", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000588/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000588/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000588&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alper:2000:MDS, author = "Howard E. Alper and Peter Politzer", title = "Molecular dynamics simulations of the temperature-dependent behavior of aluminum, copper, and platinum", journal = j-IJQC, volume = "76", number = "5", pages = "670--676", day = "15", month = feb, year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:28 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000580/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70000580/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000580&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kurita:2000:DFS, author = "Noriyuki Kurita and Masahiro Araki and Kenji Nakao and Kinya Kobayashi", title = "Density functional study for stacking energy of cytosine dimer: {Ab} initio {MO} calculations based on {Slater}-type basis set", journal = j-IJQC, volume = "76", number = "6", pages = "677--685", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001603/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001603/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001603&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Xue:2000:DFT, author = "Ying Xue and Daiqian Xie and Guosen Yan", title = "Density functional theory studies on molecular structure and {IR} spectra of $9$-methyladenine: {A} scaled quantum mechanical force field approach", journal = j-IJQC, volume = "76", number = "6", pages = "686--699", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001596/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001596/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001596&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kushwaha:2000:RHB, author = "P. S. Kushwaha and P. C. Mishra", title = "Relationship of hydrogen bonding energy with electrostatic and polarization energies and molecular electrostatic potentials for amino acids: {An} evaluation of the lock and key model", journal = j-IJQC, volume = "76", number = "6", pages = "700--713", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001597/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001597/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001597&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Himo:2000:SEO, author = "Fahmi Himo and Leif A. Eriksson and Margareta R. A. Blomberg and Per E. M. Siegbahn", title = "Substituent effects on {OH} bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins", journal = j-IJQC, volume = "76", number = "6", pages = "714--723", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001602/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001602/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001602&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Meyer:2000:ISF, author = "Michael Meyer", title = "Ab initio study of flavonoids", journal = j-IJQC, volume = "76", number = "6", pages = "724--732", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001598/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001598/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001598&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Vracko:2000:CTE, author = "Marjan Vra{\v{c}}ko and Marjana Novi{\v{c}} and Marko Perdih", title = "Chemometrical treatment of electronic structures of $ 28 $ flavonoid derivatives", journal = j-IJQC, volume = "76", number = "6", pages = "733--743", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001599/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001599/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001599&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Figueiredo:2000:CCH, author = "Luciana J. O. Figueiredo and O. A. C. Antunes", title = "Chemometric classification of {HIV}-$1$ protease inhibitors", journal = j-IJQC, volume = "76", number = "6", pages = "744--755", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001600/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001600/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001600&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mezey:2000:TSD, author = "Paul G. Mezey and Kenichi Fukui and Shigeru Arimoto", title = "Treatment of small deformations of polyhedral shapes of functional group distributions in biomolecules", journal = j-IJQC, volume = "76", number = "6", pages = "756--761", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 25 07:44:29 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001601/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70001601/FTSTART; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001601&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rosch:2000:IMC, author = "Notker R{\"o}sch and Yngve {\"O}hrn", title = "Introduction: {Michael C. Zerner}", journal = j-IJQC, volume = "77", number = "1", pages = "1--2", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<1::AID-QUA2>3.0.CO;2-R", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004261/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004261/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004261&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:BMC, author = "Anonymous", title = "Bibliography of {Michael C. Zerner}", journal = j-IJQC, volume = "77", number = "1", pages = "3--15", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<3::AID-QUA3>3.0.CO;2-I", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004272/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004272/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004272&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Stuchebrukhov:2000:ICL, author = "Alexei A. Stuchebrukhov", title = "Ab initio calculations of long-distance electron tunneling in organometallic systems of biological origin", journal = j-IJQC, volume = "77", number = "1", pages = "16--26", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004283/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004283/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004283&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{vanderVaart:2000:CTB, author = "Arjan van der Vaart and Kenneth M. {Merz, Jr.}", title = "Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods", journal = j-IJQC, volume = "77", number = "1", pages = "27--43", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004293/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004293/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004293&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Strajbl:2000:ILS, author = "Marek {\v{S}}trajbl and Jan Flori{\'a}n and Arieh Warshel", title = "Ab initio\slash {LD} studies of chemical reactions in solution: {Reference} free-energy surfaces for acylation reactions occurring in serine and cysteine proteases", journal = j-IJQC, volume = "77", number = "1", pages = "44--53", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004294/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004294/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004294&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Loew:2000:SSF, author = "Gilda Loew", title = "Structure, spectra, and function of heme sites", journal = j-IJQC, volume = "77", number = "1", pages = "54--70", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004295/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004295/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004295&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jug:2000:QSR, author = "Karl Jug and Heiko Gerwens", title = "{QCMEE} study of the reductive half-reaction of glucose oxidase", journal = j-IJQC, volume = "77", number = "1", pages = "71--81", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004296/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004296/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004296&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Daniels:2000:GOK, author = "Andrew D. Daniels and Gustavo E. Scuseria and {\"O}d{\"o}n Farkas and H. Bernhard Schlegel", title = "Geometry optimization of {Kringle} 1 of plasminogen using the {PM3} semiempirical method", journal = j-IJQC, volume = "77", number = "1", pages = "82--89", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004297/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004297/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004297&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lee:2000:HEB, author = "Jooyoung Lee and Adam Liwo and Daniel R. Ripoll and Jaroslaw Pillardy and Jeffrey A. Saunders and Kenneth D. Gibson and Harold A. Scheraga", title = "Hierarchical energy-based approach to protein-structure prediction: {Blind}-test evaluation with {CASP3} targets", journal = j-IJQC, volume = "77", number = "1", pages = "90--117", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004251/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004251/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004251&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{DelValle:2000:SCF, author = "Juan Carlos {Del Valle} and Michael Kasha and Javier Catal{\'a}n", title = "The singular coincidence of fluorescence spectra of the anionic and cationic species formed by the respective deprotonated and protonated pyrido-pyrrolo bases", journal = j-IJQC, volume = "77", number = "1", pages = "118--127", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004252/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004252/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004252&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rak:2000:ESP, author = "Janusz Rak and Alexander A. Voityuk and Notker R{\"o}sch", title = "Energetics of the splitting of pyrimidine photodimers induced by electron transfer to {rhodium(III)} complexes. {A} quantum chemical study", journal = j-IJQC, volume = "77", number = "1", pages = "128--138", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004253/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004253/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004253&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Damjanovic:2000:EET, author = "Ana Damjanovi{\'c} and Thorsten Ritz and Klaus Schulten", title = "Excitation energy trapping by the reaction center of {{\em Rhodobacter Sphaeroides}}", journal = j-IJQC, volume = "77", number = "1", pages = "139--151", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004254/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004254/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004254&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Low:2000:BCT, author = "Arthur A. Low and Michael B. Hall", title = "Benzene chromium tricarbonyl revisited: {Theoretical} study of the structure and dynamics of {($ \eta^6$-C$_6$H$_6$)Cr(CO)$_3$}", journal = j-IJQC, volume = "77", number = "1", pages = "152--160", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004255/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004255/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004255&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Vedernikova:2000:LAO, author = "I. Vedernikova and E. Proynov and D. Salahub and A. Haemers", title = "Local atomic and orbital reactivity indices from density functional calculations for hydrogen-bonded 1,2-dihydroxybenzene", journal = j-IJQC, volume = "77", number = "1", pages = "161--173", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004256/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004256/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004256&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sankararamakrishnan:2000:SSA, author = "R. Sankararamakrishnan and K. Konvicka and E. L. Mehler and H. Weinstein", title = "Solvation in simulated annealing and high-temperature molecular dynamics of proteins: {A} restrained water droplet model", journal = j-IJQC, volume = "77", number = "1", pages = "174--186", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004257/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004257/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004257&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{DelBene:2000:BPH, author = "Janet E. {Del Bene} and John D. Watts", title = "Base properties of {H$_2$CO} in the excited $^3 n \rightarrow \pi *$ state", journal = j-IJQC, volume = "77", number = "1", pages = "187--191", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004258/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004258/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004258&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Canuto:2000:HBB, author = "Sylvio Canuto and Kaline Coutinho", title = "From hydrogen bond to bulk: {Solvation} analysis of the $n$-$ \pi $ * transition of formaldehyde in water", journal = j-IJQC, volume = "77", number = "1", pages = "192--198", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004259/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004259/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004259&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Aida:2000:CAH, author = "M. Aida and H. Yamataka and M. Dupuis", title = "Critical assessment of the hybrid {QM\slash MM-pol-vib} approach: {Small} water clusters using polarizable flexible water potentials", journal = j-IJQC, volume = "77", number = "1", pages = "199--210", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004260/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004260/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004260&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Klimkans:2000:VME, author = "Agris Klimk{\=a}ns and Sven Larsson", title = "Vibrational model for electron transfer in the limit of small activation barriers", journal = j-IJQC, volume = "77", number = "1", pages = "211--220", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004262/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004262/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004262&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jorgensen:2000:PTR, author = "Solvejg J{\o}rgensen and Kurt V. Mikkelsen", title = "Proton transfer reactions in solution", journal = j-IJQC, volume = "77", number = "1", pages = "221--239", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004263/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004263/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004263&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shukla:2000:IES, author = "M. K. Shukla and J. Leszczynski", title = "Investigations of the excited-state properties of isocytosine: {An} ab initio approach", journal = j-IJQC, volume = "77", number = "1", pages = "240--254", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004264/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004264/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004264&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Newton:2000:MDA, author = "Marshall D. Newton", title = "Modeling donor\slash acceptor interactions: {Combined} roles of theory and computation", journal = j-IJQC, volume = "77", number = "1", pages = "255--263", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004265/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004265/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004265&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:TRT, author = "Jiabo Li and Christopher J. Cramer and Donald G. Truhlar", title = "Two-response-time model based on {CM2\slash INDO\slash S2} electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies", journal = j-IJQC, volume = "77", number = "1", pages = "264--280", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004266/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004266/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004266&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:ESC, author = "Xiangzhu Li and Josef Paldus", title = "Effect of spin contamination on the prediction of barrier heights by coupled-cluster theory: {F $+$ H$_2$ $ \rightarrow $ HF $+$ H} reaction", journal = j-IJQC, volume = "77", number = "1", pages = "281--290", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004267/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004267/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004267&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ghanty:2000:TIE, author = "Tapan K. Ghanty and Ernest R. Davidson", title = "Theoretical investigation of electronic structure and {ESR} hyperfine parameters for the {CuH$^+$} molecule", journal = j-IJQC, volume = "77", number = "1", pages = "291--300", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004268/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004268/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004268&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Coutinho-Neto:2000:SBB, author = "Mauricio Coutinho-Neto and Erik Deumens and Yngve {\"O}hrn", title = "Selective bond breaking in {H+HOD} reaction", journal = j-IJQC, volume = "77", number = "1", pages = "301--304", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004269/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004269/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004269&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gauss:2000:ESL, author = "J{\"u}rgen Gauss and John F. Stanton", title = "Equilibrium structure of {LiCCH}", journal = j-IJQC, volume = "77", number = "1", pages = "305--310", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004270/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004270/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004270&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gagliardi:2000:DRA, author = "Laura Gagliardi and Stefano Evangelisti and Anders Bernhardsson and Roland Lindh and Bj{\"o}rn O. Roos", title = "Dissociation reaction of {N$_8$} azapentalene to {4N$_2$}: {A} theoretical study", journal = j-IJQC, volume = "77", number = "1", pages = "311--315", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004271/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004271/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004271&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Staroverov:2000:EDR, author = "Viktor N. Staroverov and Ernest R. Davidson", title = "Electron distributions in radicals", journal = j-IJQC, volume = "77", number = "1", pages = "316--323", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004273/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004273/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004273&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bruna:2000:CES, author = "Pablo J. Bruna and Friedrich Grein", title = "Comparing electron-spin $g$-tensor results of first-row radicals with those of higher rows", journal = j-IJQC, volume = "77", number = "1", pages = "324--335", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004274/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004274/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004274&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Politzer:2000:KSS, author = "Peter Politzer and Pat Lane", title = "{Kohn--Sham} studies of oxygen systems", journal = j-IJQC, volume = "77", number = "1", pages = "336--340", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004275/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004275/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004275&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nakatsuji:2000:MMS, author = "Hiroshi Nakatsuji and Zhen-Ming Hu", title = "Mechanism of methanol synthesis on {Cu(100)} and {Zn\slash Cu(100)} surfaces: {Comparative} dipped adcluster model study", journal = j-IJQC, volume = "77", number = "1", pages = "341--349", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004276/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004276/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004276&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Head:2000:VAF, author = "John D. Head", title = "A vibrational analysis with {Fermi} resonances for methoxy adsorption on {Cu(111)} using ab initio cluster calculations", journal = j-IJQC, volume = "77", number = "1", pages = "350--357", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004277/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004277/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004277&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sabin:2000:MSC, author = "John R. Sabin and S. B. Trickey and S. Peter Apell and J. Oddershede", title = "Molecular shape, capacitance, and chemical hardness", journal = j-IJQC, volume = "77", number = "1", pages = "358--366", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004278/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004278/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004278&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Micha:2000:MPM, author = "David A. Micha and Zhigang Yi", title = "Molecular photoexcitation in a medium: {Density} operator approach", journal = j-IJQC, volume = "77", number = "1", pages = "367--375", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004279/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004279/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004279&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ho:2000:SEC, author = "Minhhuy H{\^o} and Hartmut L. Schmider and Donald F. Weaver and Vedene H. {Smith, Jr.} and Robin P. Sagar and Rodolfo O. Esquivel", title = "{Shannon} entropy of chemical changes: {$ {S_N}_2 $} displacement reactions", journal = j-IJQC, volume = "77", number = "1", pages = "376--382", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004280/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004280/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004280&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ruhoff:2000:ACF, author = "Peder Thusgaard Ruhoff and Mark A. Ratner", title = "Algorithms for computing {Franck--Condon} overlap integrals", journal = j-IJQC, volume = "77", number = "1", pages = "383--392", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004281/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004281/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004281&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shuford:2000:QCC, author = "Kevin L. Shuford and Jeffrey L. Krause", title = "Quantum control of charge carriers in quantum wells", journal = j-IJQC, volume = "77", number = "1", pages = "393--402", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004282/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004282/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004282&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cedillo:2000:AMP, author = "Andr{\'e}s Cedillo and Pratim K. Chattaraj and Robert G. Parr", title = "Atoms-in-molecules partitioning of a molecular density", journal = j-IJQC, volume = "77", number = "1", pages = "403--407", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004284/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004284/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004284&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Seo:2000:GPM, author = "Dong-Kyun Seo and Garegin Papoian and Roald Hoffmann", title = "Generalized perturbational molecular orbital {(PMO)} theory", journal = j-IJQC, volume = "77", number = "1", pages = "408--420", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004285/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004285/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004285&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cundari:2000:PTP, author = "Thomas R. Cundari and Jun Deng and Wentao Fu", title = "{PM3}(tm) parameterization using genetic algorithms", journal = j-IJQC, volume = "77", number = "1", pages = "421--432", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004286/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004286/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004286&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ishikawa:2000:RMM, author = "Yasuyuki Ishikawa and Marius Jonas Vilkas and Konrad Koc", title = "Relativistic multireference {M{\o}ller--Plesset} perturbation theory calculations for siliconlike ions", journal = j-IJQC, volume = "77", number = "1", pages = "433--445", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004287/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004287/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004287&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mahlmann:2000:ZFS, author = "J{\"u}rgen M{\"a}hlmann and Martin Klessinger", title = "Zero-field splitting calculations based on semiempirical {MR-CI} wave functions", journal = j-IJQC, volume = "77", number = "1", pages = "446--453", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004288/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004288/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004288&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Broo:2000:TCM, author = "Anders Broo", title = "Theoretical characterization of a multifunctional electrooptical molecular device: {Photochemical} ring-opening mechanism of indolinospirobenzopyran", journal = j-IJQC, volume = "77", number = "1", pages = "454--467", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004289/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004289/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004289&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Monkhorst:2000:WQC, author = "Hendrik J. Monkhorst", title = "On the wanderings of a quantum chemist in the world of fusion power and politics", journal = j-IJQC, volume = "77", number = "1", pages = "468--472", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004290/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004290/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004290&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Martin:2000:ANB, author = "Bodo Martin and Peter Gedeck and Timothy Clark", title = "Additive {NDDO}-based atomic polarizability model", journal = j-IJQC, volume = "77", number = "1", pages = "473--497", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004291/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004291/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004291&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "77", number = "1", pages = "498--507", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004292/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004292/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004292&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:MCZ, author = "Anonymous", title = "{Michael C. Zerner}", journal = j-IJQC, volume = "77", number = "1", pages = "ix--ix", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/(SICI)1097-461X(2000)77:13.0.CO;2-Z", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:27:58 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004298/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004298/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004298&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Corella-Madueno:2000:TEA, author = "A. Corella-Madue{\~n}o and R. A. Rosas and J. L. Mar{\'\i}n and R. Riera", title = "Two-electron atomic systems confined within spheroidal boxes", journal = j-IJQC, volume = "77", number = "2", pages = "509--515", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002218/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002218/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002218&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Blaudeau:2000:AOB, author = "J.-P. Blaudeau and S. R. Brozell and S. Matsika and Z. Zhang and R. M. Pitzer", title = "Atomic orbital basis sets for use with effective core potentials", journal = j-IJQC, volume = "77", number = "2", pages = "516--520", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002210/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002210/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002210&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nesbet:2000:ECE, author = "R. K. Nesbet", title = "Exchange and correlation energy in density functional theory", journal = j-IJQC, volume = "77", number = "2", pages = "521--525", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002211/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002211/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002211&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sjoqvist:2000:DEN, author = "Erik Sj{\"o}qvist", title = "Degree of electron-nuclear entanglement in molecular states", journal = j-IJQC, volume = "77", number = "2", pages = "526--533", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002212/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002212/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002212&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gineityte:2000:GDF, author = "V. Gineityte", title = "Generalization of the {Dewar} formula for total energies of molecules", journal = j-IJQC, volume = "77", number = "2", pages = "534--543", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002213/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002213/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002213&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ujaque:2000:CSD, author = "Gregori Ujaque and Feliu Maseras and Agust{\'\i} Lled{\'o}s", title = "A comparative study of {DFT} and traditional ab initio methodologies on the {OsO$_4$} molecule", journal = j-IJQC, volume = "77", number = "2", pages = "544--551", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002214/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002214/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002214&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fischer:2000:NSE, author = "Patrick Fischer", title = "Numerical solution of eigenvalue problems by means of a wavelet-based {Lanczos} decomposition", journal = j-IJQC, volume = "77", number = "2", pages = "552--562", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002215/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002215/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002215&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Korambath:2000:IMO, author = "Prakashan P. Korambath and ``Babu'' B. K. Singaraju and Shashi P. Karna", title = "Ab initio molecular orbital theory study of {GaAs} clusters: {The} geometry", journal = j-IJQC, volume = "77", number = "2", pages = "563--573", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002216/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002216/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002216&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mishra:2000:NOS, author = "Rama K. Mishra and Ying-Ting Lin and Shyi-Long Lee", title = "Nonlinear optical study of the five {IPR} isomers of {C$_{78}$} generated by capping {C$_{72}$} through {C$_6$}", journal = j-IJQC, volume = "77", number = "2", pages = "574--579", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002217/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002217/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002217&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Panin:2000:ESC, author = "A. I. Panin and A. V. Tulub", title = "Electronic structure of cations {X\bond OH$_2^+$ (X = C, N, O)}", journal = j-IJQC, volume = "77", number = "2", pages = "580--588", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002208/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002208/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002208&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Binning:2000:DFC, author = "R. C. {Binning, Jr.} and Meng-Sheng Liao and Carlos R. Cabrera and Yasuyuki Ishikawa and Hakim Iddir and Renxuan Liu and E. S. Smotkin and Antonio J. {Aldykiewicz, Jr.} and Deborah J. Myers", title = "Density functional calculations on {CO} attached to {Pt}$_n$ {Ru}$_{(10 - n)}$ ($ n = 6 {\rm - -}10$) clusters", journal = j-IJQC, volume = "77", number = "2", pages = "589--598", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:00 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002209/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70002209/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002209&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Varela:2000:SMP, author = "M. P. B{\'e}ccar Varela and M. C. Caputo and M. B. Ferraro and P. Lazzeretti and M. C. Mariani and D. Rial", title = "Some mathematical properties of gauge transformations with respect to the {Coulomb} gauge: {Variational} analysis of an energy functional", journal = j-IJQC, volume = "77", number = "3", pages = "599--606", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004063/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004063/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004063&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mukhopadhyay:2000:SCA, author = "Atri Mukhopadhyay", title = "On the structure of the {Clifford} algebra unitary group adapted states in the many-electron correlation problem", journal = j-IJQC, volume = "77", number = "3", pages = "607--614", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004056/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004056/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004056&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cao:2000:AIR, author = "Xiaoping Cao and Yan Wang", title = "Analytical irreducible representation bases of the single and double icosahedral groups and their applications", journal = j-IJQC, volume = "77", number = "3", pages = "615--624", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004057/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004057/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004057&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Deleuze:2000:CMR, author = "Michael S. Deleuze and Barry T. Pickup and David J. Wilton", title = "Calculation of molecular response properties with the second-order coupled perturbed electron propagator", journal = j-IJQC, volume = "77", number = "3", pages = "625--640", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004058/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004058/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004058&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Buck:2000:SRS, author = "Henk Buck", title = "Symmetry restrictions as starting point for the determination of geometric representations and the dynamics of cyclic$ \pi $ systems", journal = j-IJQC, volume = "77", number = "3", pages = "641--650", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004059/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004059/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004059&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Staroverov:2000:CDS, author = "Viktor N. Staroverov and Ernest R. Davidson", title = "Charge densities for singlet and triplet electron pairs", journal = j-IJQC, volume = "77", number = "3", pages = "651--660", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004060/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004060/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004060&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Palafox:2000:SFP, author = "Mauricio Alcolea Palafox", title = "Scaling factors for the prediction of vibrational spectra. {I}. {Benzene} molecule", journal = j-IJQC, volume = "77", number = "3", pages = "661--684", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004061/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004061/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004061&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Robert:2000:GTA, author = "David Robert and Ramon Carb{\'o}-Dorca", title = "General trends in atomic and nuclear quantum similarity measures", journal = j-IJQC, volume = "77", number = "3", pages = "685--692", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:01 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004062/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70004062/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004062&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Planelles:2000:RAA, author = "Josep Planelles and Guillermo Peris and Josef Paldus", title = "Reciprocal adjustment of approximate coupled cluster and configuration interaction approaches", journal = j-IJQC, volume = "77", number = "4", pages = "693--703", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500241/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500241/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500241&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Matamala-Vasquez:2000:AAA, author = "Adelio Matamala-V{\'a}squez and Josep Planelles", title = "Algebraic approach to the asymmetric rigid rotor", journal = j-IJQC, volume = "77", number = "4", pages = "704--709", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500245/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500245/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500245&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ponec:2000:MBO, author = "Robert Ponec and Alicia Torre and Luis Lain and Roberto C. Bochicchio", title = "Multicenter bonding in open-shell systems. {A} nonlinear population analysis approach", journal = j-IJQC, volume = "77", number = "4", pages = "710--715", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500246/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500246/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500246&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Amovilli:2000:FBD, author = "C. Amovilli and N. H. March and T. G{\'a}l and {\'A}. Nagy", title = "Force-balance and differential equation for the ground-state electron density in atoms and molecules", journal = j-IJQC, volume = "77", number = "4", pages = "716--720", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500247/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500247/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500247&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Matamala-Vasquez:2000:CPM, author = "Adelio Matamala-V{\'a}squez and Jacek Karwowski", title = "Commutator perturbation method in the study of vibrational-rotational spectra of diatomic molecules", journal = j-IJQC, volume = "77", number = "4", pages = "721--726", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500248/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500248/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500248&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Goller:2000:INC, author = "Andreas G{\"o}ller and Ulrich-Walter Grummt", title = "Implementation of an {NDDO\slash CI\slash SOS} approach for second-order hyperpolarizabilities", journal = j-IJQC, volume = "77", number = "4", pages = "727--760", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500249/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500249/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500249&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{El-Taher:2000:TSP, author = "S. El-Taher and Adel A. Mohamed", title = "Theoretical study on peroxyl radical additions to methyl-substituted ethenes", journal = j-IJQC, volume = "77", number = "4", pages = "761--771", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500250/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500250/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500250&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2000:TSM, author = "P. C. Chen and F. M. Chang", title = "Theoretical study on the molecular structures of toluene, para-fluorotoluene, para-chlorotoluene, and 4-methylpyridine and their sixfold internal rotational barriers", journal = j-IJQC, volume = "77", number = "4", pages = "772--778", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500251/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500251/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500251&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Marmorino:2000:LBP, author = "M. G. Marmorino and J. C. Schug and C. A. Beattie", title = "Lower bound problems and bounds to atomic ionization energies", journal = j-IJQC, volume = "77", number = "4", pages = "779--784", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500252/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500252/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500252&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rivas-Silva:2000:ICA, author = "J. F. Rivas-Silva and L. Rodr{\'\i}guez-Merino and M. Berrondo and A. Flores-Riveros", title = "Ab initio calculations for absorption and emission energies of alkali halide crystals doped with thallium", journal = j-IJQC, volume = "77", number = "4", pages = "785--790", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500242/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500242/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500242&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Okuno:2000:ESR, author = "Yoshishige Okuno", title = "Extension of solution-reaction-surface description to examination of nonequilibrium solvation effect for microsolvated reaction", journal = j-IJQC, volume = "77", number = "4", pages = "791--796", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500243/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500243/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500243&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Deumens:2000:BR, author = "Erik Deumens", title = "Book review", journal = j-IJQC, volume = "77", number = "4", pages = "797--797", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500244/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/70500244/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500244&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Svane:2000:SIC, author = "A. Svane and W. M. Temmerman and Z. Szotek and J. L{\ae}gsgaard and H. Winter", title = "Self-interaction-corrected local-spin-density calculations for rare earth materials", journal = j-IJQC, volume = "77", number = "5", pages = "799--813", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000343/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000343/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000343&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kurth:2000:REC, author = "Stefan Kurth and John P. Perdew", title = "Role of the exchange-correlation energy: {Nature}'s glue", journal = j-IJQC, volume = "77", number = "5", pages = "814--818", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000344/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000344/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000344&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ziesche:2000:HCS, author = "Paul Ziesche and Jianmin Tao and Michael Seidl and John P. Perdew", title = "How correlation suppresses density fluctuations in the uniform electron gas of one, two, or three dimensions", journal = j-IJQC, volume = "77", number = "5", pages = "819--830", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000345/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000345/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000345&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bowler:2000:PMI, author = "D. R. Bowler and I. J. Bush and M. J. Gillan", title = "Practical methods for ab initio calculations on thousands of atoms", journal = j-IJQC, volume = "77", number = "5", pages = "831--842", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000346/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000346/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000346&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Springborg:2000:ESP, author = "Michael Springborg", title = "Electronic and structural properties of extended-chain compounds and polymers", journal = j-IJQC, volume = "77", number = "5", pages = "843--858", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000347/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000347/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000347&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Starikov:2000:NAO, author = "E. B. Starikov", title = "Nucleic acids as objects of material science: {Importance} of quantum chemical and quantum mechanical studies", journal = j-IJQC, volume = "77", number = "5", pages = "859--870", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000348/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000348/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000348&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alfe:2000:RDI, author = "D. Alf{\`e} and G. A. de Wijs and G. Kresse and M. J. Gillan", title = "Recent developments in ab initio thermodynamics", journal = j-IJQC, volume = "77", number = "5", pages = "871--879", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000349/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000349/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000349&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Christensen:2000:ESM, author = "N. E. Christensen and D. L. Novikov", title = "Electronic structure of materials under pressure", journal = j-IJQC, volume = "77", number = "5", pages = "880--894", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000350/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000350/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000350&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Milman:2000:ESP, author = "V. Milman and B. Winkler and J. A. White and C. J. Pickard and M. C. Payne and E. V. Akhmatskaya and R. H. Nobes", title = "Electronic structure, properties, and phase stability of inorganic crystals: {A} pseudopotential plane-wave study", journal = j-IJQC, volume = "77", number = "5", pages = "895--910", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000341/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000341/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000341&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Matar:2000:LSD, author = "S. F. Matar", title = "Local spin density functional investigations of the chemical bonding and of the magnetism in some uranium ternary intermetallic systems: {How} physics and chemistry can meet in the solid state", journal = j-IJQC, volume = "77", number = "5", pages = "911--926", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000342/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000342/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000342&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Defranceschi:2000:I, author = "M. Defranceschi", title = "Introduction", journal = j-IJQC, volume = "77", number = "5", pages = "v--v", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:02 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000340/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000340/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000340&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Willaime:2000:ESC, author = "F. Willaime and A. Satta and M. Nastar and O. Le Bacq", title = "Electronic structure calculations of vacancy parameters in transition metals: {Impact} on the bcc self-diffusion anomaly", journal = j-IJQC, volume = "77", number = "6", pages = "927--939", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000984/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000984/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000984&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kleinman:2000:FPC, author = "Leonard Kleinman and D. M. Bylander", title = "Full potential calculations of the spiral spin density wave ground state of $ \gamma $-{Fe}", journal = j-IJQC, volume = "77", number = "6", pages = "940--950", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000976/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000976/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000976&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Reining:2000:FPC, author = "Lucia Reining and Olivia Pulci and Maurizia Palummo and Giovanni Onida", title = "First-principles calculations of electronic excitations in clusters", journal = j-IJQC, volume = "77", number = "6", pages = "951--960", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000977/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000977/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000977&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lopez-Moraza:2000:SSC, author = "Sara L{\'o}pez-Moraza and Luis Seijo and Zoila Barandiar{\'a}n", title = "Structure and spectroscopy of {Cr$^{3+}$} defects in {KMgF$_3$}, {KZnF$_3$}, and {CsCaF$_3$} crystals. {An} ab initio model potential embedded cluster study", journal = j-IJQC, volume = "77", number = "6", pages = "961--972", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000978/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000978/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000978&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bassani:2000:OIJ, author = "F. Bassani and G. C. {La Rocca} and V. M. Agranovich", title = "Organic-inorganic junctions and microcavities: {New} effects and applications", journal = j-IJQC, volume = "77", number = "6", pages = "973--981", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000979/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000979/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000979&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gupta:2000:ESH, author = "M. Gupta", title = "Electronic structure of hydrogen storage materials", journal = j-IJQC, volume = "77", number = "6", pages = "982--990", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000980/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000980/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000980&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Louis-Achille:2000:ESM, author = "Vanina Louis-Achille and Laurent {De Windt} and Mireille Defranceschi", title = "Electronic structure of minerals: {The} apatite group as a relevant example", journal = j-IJQC, volume = "77", number = "6", pages = "991--1006", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000981/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000981/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000981&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Eyert:2000:BNA, author = "Volker Eyert", title = "Basic notions and applications of the augmented spherical wave method", journal = j-IJQC, volume = "77", number = "6", pages = "1007--1031", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000982/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000982/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000982&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pisani:2000:CET, author = "C. Pisani and R. Dovesi and C. Roetti and M. Caus{\`a} and R. Orlando and S. Casassa and V. R. Saunders", title = "{{\sc Crystal}} and {{\sc Embed}}, two computational tools for the ab initio study of electronic properties of crystals", journal = j-IJQC, volume = "77", number = "6", pages = "1032--1048", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000983/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000983/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000983&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{March:2000:ETR, author = "N. H. March", title = "Electron theory related to mechanical properties of condensed phases", journal = j-IJQC, volume = "77", number = "6", pages = "1049--1059", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000975/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71000975/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000975&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Burrows:2000:BGF, author = "B. L. Burrows and S. G. Davison", title = "Binomial {Green} functions", journal = j-IJQC, volume = "78", number = "1", pages = "1--4", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001661/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001661/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001661&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Colpa:2000:SFP, author = "J. P. Colpa and F. P. Temme", title = "{Schur} functions over polyhedral lattice-point models: {Contrasts} in determinacy criteria for $ ((\lambda_1 \lambda_2) \vdash n) $ vs. $ ((\lambda_1 \lambda_2, \cdots, \lambda_{m \leq (n / 2)}) \vdash n) $ partite {SU($m$)} $ \times $ {\cal {S}}$_n$ group embeddings: {SU($m$)} $ \times $ {\cal {S}}$_8$ $ \downarrow $ {\cal {D}}$_4$ spin symmetry of {[H$^{11}$B]}", journal = j-IJQC, volume = "78", number = "1", pages = "5--14", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001653/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001653/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001653&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pinheiro:2000:IGC, author = "J. C. Pinheiro and F. E. Jorge and E. V. R. de Castro", title = "An improved generator coordinate {Hartree--Fock} method applied to the choice of contracted {Gaussian} basis sets for first-row diatomic molecules", journal = j-IJQC, volume = "78", number = "1", pages = "15--23", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001654/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001654/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001654&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Penotti:2000:ISF, author = "Fabio E. Penotti", title = "On the identification of symmetry-forbidden spin subspaces for configurations employing nonorthogonal orbitals", journal = j-IJQC, volume = "78", number = "1", pages = "24--31", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001655/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001655/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001655&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhang:2000:TSS, author = "Dongju Zhang and Bingyou Zhuang and Dacheng Feng and Chengbu Liu", title = "Theoretical study of self-exchange electron-transfer reactions for the {M(H$_2$O) (M = V, Cr, Mn, and Fe)} systems", journal = j-IJQC, volume = "78", number = "1", pages = "32--41", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001656/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001656/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001656&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rocha:2000:IRP, author = "Willian R. Rocha and Wagner B. {De Almeida}", title = "Insertion reaction of propene into {Rh\bond{}H} bond in {HRh(CO)(PH$_3$)$_2$ (C$_3$ H$_6$)} compound: {A} density functional study", journal = j-IJQC, volume = "78", number = "1", pages = "42--51", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001657/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001657/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001657&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Abu-Eittah:2000:ETS, author = "Rafie H. Abu-Eittah and Yahya M. Ibrahim", title = "Experimental and theoretical study of the electronic absorption spectra of some 1,2-benzoquinone diazides: {Closed}-open tautomerism", journal = j-IJQC, volume = "78", number = "1", pages = "52--62", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001658/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001658/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001658&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sutcliffe:2000:BR, author = "Brian T. Sutcliffe", title = "Book review", journal = j-IJQC, volume = "78", number = "1", pages = "63--64", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001659/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001659/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001659&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sullivan:2000:BRa, author = "Neil S. Sullivan", title = "Book review", journal = j-IJQC, volume = "78", number = "1", pages = "65--66", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001660/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001660/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001660&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sullivan:2000:BRb, author = "Neil S. Sullivan", title = "Book review", journal = j-IJQC, volume = "78", number = "1", pages = "67--68", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001651/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001651/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001651&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:E, author = "Anonymous", title = "Erratum", journal = j-IJQC, volume = "78", number = "1", pages = "69--69", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:03 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001652/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71001652/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001652&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Temme:2000:CCE, author = "F. P. Temme", title = "{Cayleyan} {\cal {S}}$_n$-encoded {SU(2)}$ \times ${\cal {S}}$_n$ $ \downarrow {\cal {G}}$ embeddings: {Nuclear} spin permutation symmetries via polyhedral lattice-point models, for modulo-$i$ {$ \chi ({\cal {C}}_i({\cal {S}}_n \downarrow {\cal G}))$} combinatorial invariance sets", journal = j-IJQC, volume = "78", number = "2", pages = "71--82", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:05 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005520/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71005520/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005520&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rico:2000:MFT, author = "J. Fern{\'a}ndez Rico and J. J. Fern{\'a}ndez and I. Ema and R. L{\'o}pez and G. Ram{\'\i}rez", title = "Master formulas for two- and three-center one-electron integrals involving {Cartesian GTO}, {STO}, and {BTO}", journal = j-IJQC, volume = "78", number = "2", pages = "83--93", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:05 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005515/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71005515/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005515&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:TSI, author = "Jinshan Li and Heming Xiao and Haishan Dong", title = "Theoretical study on intermolecular interaction of epoxyethane dimer", journal = j-IJQC, volume = "78", number = "2", pages = "94--98", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:05 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005516/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71005516/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005516&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mora:2000:ESC, author = "M. A. Mora and Laura Galicia and Humberto V{\'a}zquez", title = "Electronic structure and conformation of aniline and meta-chloroaniline dimers", journal = j-IJQC, volume = "78", number = "2", pages = "99--111", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:05 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005517/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71005517/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005517&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ye:2000:ESL, author = "Yuan-Jie Ye and Yan Jiang", title = "Electronic structures and long-range electron transfer through {DNA} molecules", journal = j-IJQC, volume = "78", number = "2", pages = "112--130", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:05 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005518/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71005518/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005518&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Reis:2000:DCS, author = "H. Reis and M. G. Papadopoulos and I. Boustani", title = "{DFT} calculations of static dipole polarizabilities and hyperpolarizabilities for the boron clusters {B$_n$} ($ n = 3 {\rm - -}8, 10$)", journal = j-IJQC, volume = "78", number = "2", pages = "131--135", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:05 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005519/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71005519/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005519&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rico:2000:MIG, author = "J. Fern{\'a}ndez Rico and J. J. Fern{\'a}ndez and R. L{\'o}pez and G. Ram{\'\i}rez", title = "Molecular integrals for {Gaussian} and exponential-type functions: {Shift} operators", journal = j-IJQC, volume = "78", number = "3", pages = "137--145", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007682/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007682/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007682&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guseinov:2000:CAM, author = "I. I. Guseinov and B. A. Mamedov", title = "On the calculation of arbitrary multielectron molecular integrals over {Slater}-type orbitals using recurrence relations for overlap integrals {I}. {Single}-center expansion method", journal = j-IJQC, volume = "78", number = "3", pages = "146--152", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007683/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007683/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007683&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:PCC, author = "Shuhua Li and Jing Ma and Yuansheng Jiang", title = "Pair-correlated configuration interaction method and its approximate version for solving the electron correlation problem in molecules", journal = j-IJQC, volume = "78", number = "3", pages = "153--167", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007684/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007684/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007684&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nalewajski:2000:CSE, author = "Roman F. Nalewajski", title = "Charge sensitivities of the externally interacting open reactants", journal = j-IJQC, volume = "78", number = "3", pages = "168--178", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007685/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007685/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007685&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Buck:2000:OMC, author = "Henk Buck", title = "Odd-membered {C}$_2 v$ $ \pi $-cyclic mono- and dications with internal cross-linking. {A H{\"u}ckel} approach for the description of antiaromaticity", journal = j-IJQC, volume = "78", number = "3", pages = "179--185", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007686/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007686/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007686&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhou:2000:SDF, author = "Zhengyu Zhou and Aiping Fu and Dongmei Du", title = "Studies on density functional theory for the electron-transfer reaction mechanism between {M-C$_6$H$_6$} and {M$^+$-C$_6$H$_6$} complexes in the gas phase", journal = j-IJQC, volume = "78", number = "3", pages = "186--194", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007687/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007687/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007687&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Braunheim:2000:QNN, author = "Benjamin B. Braunheim and Carey K. Bagdassarian and Vern L. Schramm and Steven D. Schwartz", title = "Quantum neural networks can predict binding free energies for enzymatic inhibitors", journal = j-IJQC, volume = "78", number = "3", pages = "195--204", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007688/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/71007688/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007688&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohrn:2000:MCZ, author = "Yngve {\"O}hrn and John R. Sabin", title = "{Michael Charles Zerner}", journal = j-IJQC, volume = "78", number = "4", pages = "205--205", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000082/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000082/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000082&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Negadi:2000:PPT, author = "Tidjani N{\'e}gadi", title = "On the planar periodic table", journal = j-IJQC, volume = "78", number = "4", pages = "206--211", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000074/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000074/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000074&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Obermayr:2000:MPL, author = "Werner Obermayr", title = "Method for performing {LCAO} band structure calculations in crystalline solids: {Application} to rubidium", journal = j-IJQC, volume = "78", number = "4", pages = "212--225", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000075/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000075/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000075&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dykstra:2000:ESO, author = "Clifford E. Dykstra and Ernest R. Davidson", title = "Enhanced second-order treatment of electron pair correlation", journal = j-IJQC, volume = "78", number = "4", pages = "226--236", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000076/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000076/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000076&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wu:2000:EMM, author = "Yue Wu and Hong Gang Zhao and Xiaoping Liu and Jiping Li and Kaihai Yang and Hong Bin He", title = "Evaluation of molecular moments by three methods", journal = j-IJQC, volume = "78", number = "4", pages = "237--244", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000077/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000077/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000077&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:QCSa, author = "Ming Li and Rugang Xie and Changwei Hu and Xin Wang and Anmin Tian", title = "Quantum chemical study on enantioselective reduction of aromatic ketones catalyzed by chiral cyclic sulfur-containing oxazaborolidines. {Part} 1. {Structures} and properties of catalysts", journal = j-IJQC, volume = "78", number = "4", pages = "245--251", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000078/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000078/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000078&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:QCSb, author = "Ming Li and Rugang Xie and Shuanghe Tian and Anmin Tian", title = "Quantum chemical study on enantioselective reduction of aromatic ketones catalyzed by chiral cyclic sulfur-containing oxazaborolidines. {Part} 2. {Structures} of catalyst-borane-ketone adducts", journal = j-IJQC, volume = "78", number = "4", pages = "252--260", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000079/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000079/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000079&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:QCSc, author = "Ming Li and Rugang Xie and Xairong Hu and Anmin Tian", title = "Quantum chemical study on enantioselective reduction of aromatic ketones catalyzed by chiral cyclic sulfur-containing oxazaborolidines. {Part} 3. {Structures} of catalyst-alkoxyborane adducts", journal = j-IJQC, volume = "78", number = "4", pages = "261--268", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000080/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000080/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000080&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lu:2000:PES, author = "Yuhui Lu and Daiqian Xie and Guosen Yan", title = "A potential energy surface for the electronic ground state of {CO$_2$}", journal = j-IJQC, volume = "78", number = "4", pages = "269--280", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000081/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000081/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000081&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhou:2000:ISI, author = "Yu-Fang Zhou and Cheng-Bu Liu", title = "Ab initio study of ice catalyzation of {HOCl} + {HCl} reaction", journal = j-IJQC, volume = "78", number = "4", pages = "281--284", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000072/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000072/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000072&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jiang:2000:TSO, author = "Hua Liang Jiang and Xiao Qin Huang and Suo Bao Rong and Xiao Min Luo and Jian Zhong Chen and Yun Tang and Kai Xian Chen and You Cheng Zhu and Wen Qiao Jin and Zhi Qiang Chi and Ru Yun Ji and Yang Cao", title = "Theoretical studies on opioid receptors and ligands. {I}. {Molecular} modeling and {QSAR} studies on the interaction mechanism of fentanyl analogs binding to$ \mu $-opioid receptor", journal = j-IJQC, volume = "78", number = "4", pages = "285--293", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:06 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000073/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72000073/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000073&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yang:2000:DLA, author = "Benhui Yang and Keli Han and Shiliang Ding", title = "Dynamical {Lie} algebraic approach to energy transfer of the scattering system {A} + {BC}", journal = j-IJQC, volume = "78", number = "5", pages = "295--302", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001897/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001897/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001897&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kryachko:2000:EEL, author = "Eugene S. Kryachko", title = "Explicit expression for the leaky aquifer function", journal = j-IJQC, volume = "78", number = "5", pages = "303--305", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001890/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001890/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001890&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kantorovich:2000:DAM, author = "L. N. Kantorovich", title = "Derivation of atomistic models for lattices consisting of weakly overlapping structural elements", journal = j-IJQC, volume = "78", number = "5", pages = "306--330", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001891/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001891/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001891&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liu:2000:TMW, author = "Shu-Chung Liu and Li-Da Tong and Yeong-Nan Yeh", title = "Trees with the minimum {Wiener} number", journal = j-IJQC, volume = "78", number = "5", pages = "331--340", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001892/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001892/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001892&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Qian:2000:TDD, author = "Zhixin Qian and Viraht Sahni", title = "Time-dependent differential virial theorems", journal = j-IJQC, volume = "78", number = "5", pages = "341--347", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001893/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001893/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001893&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bishop:2000:VEV, author = "David M. Bishop and Ahmed Bouferguene", title = "Visualization of electronic and vibrational polarizabilities and hyperpolarizabilities", journal = j-IJQC, volume = "78", number = "5", pages = "348--377", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001894/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001894/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001894&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Penotti:2000:ESL, author = "Fabio E. Penotti", title = "On the electronic structure of {Li$_2$ (X$^1$)} and its changes with internuclear distance", journal = j-IJQC, volume = "78", number = "5", pages = "378--397", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001895/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001895/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001895&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sonawane:2000:CFS, author = "Kailas Dasharath Sonawane and Uddhavesh Bhaskar Sonavane and Ravindra Tewari", title = "Conformational flipping of the {N(6)} substituent in diprotonated {N$_6$-(N-glycylcarbonyl)adenines}: {The} role of {N(6)H} in purine-ring-protonated ureido adenines", journal = j-IJQC, volume = "78", number = "5", pages = "398--405", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:07 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001896/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72001896/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001896&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Katriel:2000:MPD, author = "Jacob Katriel", title = "Many-particle {Dirac} identities for arbitrary elementary spins", journal = j-IJQC, volume = "78", number = "6", pages = "407--411", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502335/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502335/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502335&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dyall:2000:REM, author = "Kenneth G. Dyall", title = "Relativistic electric and magnetic property operators for two-component transformed {Hamiltonians}", journal = j-IJQC, volume = "78", number = "6", pages = "412--421", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502336/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502336/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502336&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ren:2000:TIH, author = "Aimin Ren and Jikang Feng and Xiuyun Sun and Wei Li and Weiquan Tian and Chiachung Sun and XueHe Zheng and Michael C. Zerner", title = "Theoretical investigation of the heterofullerenes {C$_{59}$ N} and {C$_{69}$ N} and their dimers", journal = j-IJQC, volume = "78", number = "6", pages = "422--436", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502337/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502337/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502337&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Salam:2000:RII, author = "A. Salam", title = "Retarded intermolecular interactions involving diamagnetic molecules", journal = j-IJQC, volume = "78", number = "6", pages = "437--442", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502338/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502338/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502338&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhou:2000:TPS, author = "Lixin Zhou and Chaoyong Mang and Yongfan Zhang and Shengchang Xiang and Zunxing Huang", title = "Theoretical predictions of the structure, gas-phase acidity, and aromaticity of tetrathiosquaric acid", journal = j-IJQC, volume = "78", number = "6", pages = "443--449", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502339/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502339/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502339&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ladik:2000:TCO, author = "Janos J. Ladik", title = "Theoretical considerations on oncogene activation by chemical carcinogens and antioncogene inactivation by ionizing radiations: possibilities of hindrance of the initiation of cancer in the cell", journal = j-IJQC, volume = "78", number = "6", pages = "450--458", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502340/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502340/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502340&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Han:2000:HSD, author = "Wen-Ge Han and Marcus Elstner and K. J. Jalkanen and Thomas Frauenheim and S{\'a}ndor Suhai", title = "Hybrid {SCC-DFTB}\slash molecular mechanical studies of {H}-bonded systems and of $ {N}$-acetyl-({L-Ala})$_n$ $ {N}^\prime $-methylamide helices in water solution", journal = j-IJQC, volume = "78", number = "6", pages = "459--479", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:08 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502341/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72502341/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502341&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Avery:2000:CIE, author = "John Avery and Rune Shim", title = "Core ionization energies of atoms and ions calculated using the generalized {Sturmian} method", journal = j-IJQC, volume = "79", number = "1", pages = "1--7", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504317/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72504317/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504317&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Montero:2000:MMH, author = "Luis A. Montero and Jos{\'e} Molina and J{\"u}rgen Fabian", title = "Multiple minima hypersurfaces of water clusters for calculations of association energy", journal = j-IJQC, volume = "79", number = "1", pages = "8--16", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504316/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72504316/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504316&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wu:2000:ISL, author = "Tao Wu and Xian-Yang Chen and Jian-Bo Peng and Chang-Sheng Shen and Guan-Zhi Ju and Quan Ju", title = "Isomers of {SiCl$_3$ Li}", journal = j-IJQC, volume = "79", number = "1", pages = "17--24", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504404/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72504404/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504404&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gong:2000:TSC, author = "Xue Dong Gong and Ya Lin Lu and He Ming Xiao and Kong Chang Chen and He Tian", title = "Theoretical studies on the conformations and properties of phenylazonaphthalenes", journal = j-IJQC, volume = "79", number = "1", pages = "25--33", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504319/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72504319/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504319&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Quintanar:2000:DFE, author = "Carlos Quintanar and Marco Garcia and Mayra Martinez and Miguel Castro and J. L. Boldu and Eduardo Mu{\~n}oz and Peter R. Taylor", title = "Density functional embedding approach to the {Mn} impurities in {NaBr} crystals", journal = j-IJQC, volume = "79", number = "1", pages = "34--46", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504318/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72504318/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504318&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wu:2000:ESP, author = "B. R. Wu and S.-L. Lee", title = "Effect of spin polarization for hydrogen adsorbed on {Si(111)(1$ \times $1)} surface: {First}-principles calculations", journal = j-IJQC, volume = "79", number = "1", pages = "47--55", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504315/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72504315/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504315&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Olszewski:2000:EDCa, author = "S. Olszewski and M. Baszczak and T. Kwiatkowski", title = "Effect of dimensionality of a crystal lattice on the properties of a localized impurity", journal = j-IJQC, volume = "79", number = "2", pages = "57--74", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508334/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508334/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508334&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{AriasdeSaavedra:2000:TBD, author = "F. {Arias de Saavedra} and E. Buend{\'\i}a and F. J. G{\'a}lvez and A. Sarsa", title = "Two-body densities and effective potentials", journal = j-IJQC, volume = "79", number = "2", pages = "75--81", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508331/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508331/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508331&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cances:2000:CWO, author = "Eric Canc{\`e}s and Claude {Le Bris}", title = "Can we outperform the {DIIS} approach for electronic structure calculations?", journal = j-IJQC, volume = "79", number = "2", pages = "82--90", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508329/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508329/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508329&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Magnasco:2000:NTM, author = "Valerio Magnasco and Arnaldo Rapallo", title = "New translation method for {STOs} and its application to calculation of two-center two-electron integrals", journal = j-IJQC, volume = "79", number = "2", pages = "91--100", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508335/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508335/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508335&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ishikawa:2000:MOAa, author = "Youichi Ishikawa and Kiyoshi Kishi", title = "Molecular orbital approach to odor molecules: {Normal} fatty acids and cyclamenaldehydes", journal = j-IJQC, volume = "79", number = "2", pages = "101--108", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508333/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508333/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508333&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ishikawa:2000:MOAb, author = "Youichi Ishikawa and Kiyoshi Kishi", title = "Molecular orbital approach to possible discrimination of musk odor intensity", journal = j-IJQC, volume = "79", number = "2", pages = "109--119", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508332/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508332/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508332&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Herz:2000:BGP, author = "Thomas Herz and Peter Otto and Timothy Clark", title = "On the band gap in peptide $ \alpha $-helices", journal = j-IJQC, volume = "79", number = "2", pages = "120--124", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:09 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508330/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508330/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508330&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bohm:2000:QSA, author = "Michael C. B{\"o}hm and Christoph Saal", title = "Quantum statistical analysis of superconductivity, fractional quantum {Hall} effect, and aromaticity", journal = j-IJQC, volume = "79", number = "3", pages = "125--162", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508371/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508371/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508371&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Carbo-Dorca:2000:STQ, author = "Ramon Carb{\'o}-Dorca", title = "Stochastic transformation of quantum similarity matrices and their use in quantum {QSAR (QQSAR)} models", journal = j-IJQC, volume = "79", number = "3", pages = "163--177", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508370/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508370/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508370&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mondal:2000:PDC, author = "Chandan Kumar Mondal and S. P. Bhattacharyya", title = "Photodetachment dynamics of closed-shell anions: {Effects} of perturbation by a strong neighboring dipole", journal = j-IJQC, volume = "79", number = "3", pages = "178--189", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508369/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508369/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508369&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Takayanagi:2000:ICC, author = "Toshiyuki Takayanagi and Yuzuru Kurosaki and Keiichi Yokoyama", title = "Ab initio calculations for the {N($^2$D)} $+$ {CH$_4$} reaction: {Does} the {N($^2$D)} atom really insert into {CH} bonds of alkane molecules?", journal = j-IJQC, volume = "79", number = "3", pages = "190--197", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508373/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508373/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508373&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rivas-Silva:2000:TEQ, author = "J. F. Rivas-Silva and S. Durand-Niconoff and T. M. Schmidt and M. Berrondo", title = "Theoretical explanation of the quenching of luminescence in cerium-doped ytterbium oxyorthosilicate", journal = j-IJQC, volume = "79", number = "3", pages = "198--203", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508372/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72508372/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508372&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Qian:2000:PFK, author = "Zhixin Qian and Viraht Sahni", title = "Proof of finiteness of {Kohn--Sham} theory electron interaction potential at the nucleus of atoms", journal = j-IJQC, volume = "79", number = "4", pages = "205--208", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512062/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512062/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512062&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hu:2000:AEP, author = "Anguang Hu and Markus Staufer and Uwe Birkenheuer and Valentin Igoshine and Notker R{\"o}sch", title = "Analytical evaluation of pseudopotential matrix elements with {Gaussian}-type solid harmonics of arbitrary angular momentum", journal = j-IJQC, volume = "79", number = "4", pages = "209--221", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512059/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512059/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512059&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Iyengar:2000:BEC, author = "Srinivasan S. Iyengar and Gustavo E. Scuseria and Andreas Savin", title = "Bounding the extrapolated correlation energy using {Pad{\'e}} approximants", journal = j-IJQC, volume = "79", number = "4", pages = "222--234", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512058/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512058/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512058&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Znojil:2000:NPM, author = "Miloslav Znojil", title = "New perturbation method with the matching of wave functions", journal = j-IJQC, volume = "79", number = "4", pages = "235--242", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512063/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512063/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512063&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Strasburger:2000:WHT, author = "K. Strasburger", title = "Why {Hylleraas}-type functions failed to predict the existence of {PsLi$^+$} and $^{2, 3}$ {PsHe$^+$ ?}", journal = j-IJQC, volume = "79", number = "4", pages = "243--252", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512061/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512061/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512061&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zerner:2000:NOP, author = "Michael C. Zerner and Walter M. F. Fabian and Renate Dworczak and Dietmar W. Kieslinger and Gert Kroner and Hans Junek and Max E. Lippitsch", title = "Nonlinear optical properties of dicyanomethylene-derived heteroaromatic dyes: {Semiempirical} molecular orbital calculations and experimental investigations", journal = j-IJQC, volume = "79", number = "4", pages = "253--266", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512060/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512060/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512060&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sinha:2000:SFC, author = "Anjana Sinha", title = "{SWKB} formalism for confined quantum systems", journal = j-IJQC, volume = "79", number = "5", pages = "267--273", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512626/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512626/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512626&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Akpinar:2000:QWP, author = "Sinan Akpinar and Fahrettin Gogtas and Niyazi Bulut and Abdulkadir Yildiz", title = "A quantum wave packet study of {He-H$_2$} inelastic scattering", journal = j-IJQC, volume = "79", number = "5", pages = "274--279", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512625/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512625/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512625&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bochicchio:2000:SEF, author = "Roberto C. Bochicchio and Horacio Grinberg", title = "Self-energy fields solutions to the generalized reduced {Liouville} equation in the perturbative approach", journal = j-IJQC, volume = "79", number = "5", pages = "280--290", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512623/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512623/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512623&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tian:2000:TSS, author = "WeiQuan Tian and AiMin Ren and JiKang Feng and JingFu Guo and ChiaChung Sun", title = "Theoretical study on the structures and electronic spectra of {C$_{120}$O$_n$} ($ n = 1, 2$)", journal = j-IJQC, volume = "79", number = "5", pages = "291--307", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512628/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512628/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512628&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Datta:2000:HSB, author = "Sambhu N. Datta and Anirban Misra and R. Vinodhkumar", title = "High-spin behavior of molecular crystals and extended$ \pi $ systems", journal = j-IJQC, volume = "79", number = "5", pages = "308--324", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512627/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512627/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512627&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Enkvist:2000:DFS, author = "Christer Enkvist and Yingkai Zhang and Weitao Yang", title = "Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: {The} importance of the exchange functional", journal = j-IJQC, volume = "79", number = "5", pages = "325--329", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:10 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512624/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72512624/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512624&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Daul:2000:FCQ, author = "S. Daul and I. Ciofini and C. Daul and Steven R. White", title = "Full-{CI} quantum chemistry using the density matrix renormalization group", journal = j-IJQC, volume = "79", number = "6", pages = "331--342", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:11 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515274/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515274/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515274&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liu:2000:NSO, author = "Xue-Shen Liu and Xiao-Yan Liu and Zhong-Yuan Zhou and Pei-Zhu Ding and Shou-Fu Pan", title = "Numerical solution of one-dimensional time-independent {Schr{\"o}dinger} equation by using symplectic schemes", journal = j-IJQC, volume = "79", number = "6", pages = "343--349", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:11 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515272/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515272/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515272&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2000:ISA, author = "Zhao-Xu Chen and Heming Xiao", title = "Impact sensitivity and activation energy of pyrolysis for tetrazole compounds", journal = j-IJQC, volume = "79", number = "6", pages = "350--357", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:11 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515271/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515271/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515271&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Stashans:2000:HPP, author = "Arvids Stashans and Henry Pinto", title = "Hole polarons in pure {BaTiO$_3$} studied by computer modeling", journal = j-IJQC, volume = "79", number = "6", pages = "358--366", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:11 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515276/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515276/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515276&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mohamed:2000:CRB, author = "Adel A. Mohamed", title = "Conformations and rotational barriers of 2,2$ \prime $-bithiazole and 4,4$ \prime $-dimethyl-2,2$ \prime $-bithiazole semiemperical, ab initio, and density functional theory calculations", journal = j-IJQC, volume = "79", number = "6", pages = "367--377", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:11 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515275/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515275/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515275&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:BR, author = "Anonymous", title = "Books received", journal = j-IJQC, volume = "79", number = "6", pages = "378--378", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:11 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515273/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515273/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515273&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ghosh:2000:QCS, author = "Dulal C. Ghosh and Jibanananda Jana and Raka Biswas", title = "Quantum chemical study of the umbrella inversion of the ammonia molecule", journal = j-IJQC, volume = "80", number = "1", pages = "1--26", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515501/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515501/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515501&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2000:TSS, author = "Cheng Chen", title = "Theoretical study of synthetic reaction of tetrazole and tetrazolate anion", journal = j-IJQC, volume = "80", number = "1", pages = "27--37", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515499/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515499/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515499&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhao:2000:IPS, author = "Yongfang Zhao and Xiaogong Jing and Mingyu Zhang", title = "Ab initio pseudopotential study of {M$_2$ As$^-$} and {M$_2$ Br$^+$ (M = Cu, Ag, Au)}", journal = j-IJQC, volume = "80", number = "1", pages = "38--43", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515497/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515497/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515497&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Duan:2000:DMI, author = "Guilin Duan and Vedene H. {Smith, Jr.} and Donald F. Weaver", title = "A data mining and ab initio study of the interaction between the aromatic and backbone amide groups in proteins", journal = j-IJQC, volume = "80", number = "1", pages = "44--60", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515502/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515502/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515502&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Olszewski:2000:EDCb, author = "S. Olszewski and M. Baszczak and T. Kwiatkowski", title = "Effect of dimensionality of a crystal lattice on the properties of a localized impurity", journal = j-IJQC, volume = "80", number = "1", pages = "61--78", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515500/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/72515500/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515500&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Castro:2000:I, author = "Miguel Castro and Janos Ladik", title = "Introduction", journal = j-IJQC, volume = "80", number = "2", pages = "79--79", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001282/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001282/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001282&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Castro:2000:PDS, author = "Miguel Castro", title = "Panel discussion: on {``The status of the theory of chemical reactions,'' Third CISTCP, Mexico City, November 8--13, 1999}", journal = j-IJQC, volume = "80", number = "2", pages = "80--84", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001276/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001276/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001276&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "80", number = "2", pages = "85--95", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001272/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001272/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001272&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rosta:2000:ICB, author = "E. Rosta and P. R. Surj{\'a}n", title = "Interaction of chemical bonds. {V}. {Perturbative} corrections to geminal-type wave functions", journal = j-IJQC, volume = "80", number = "2", pages = "96--104", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001286/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001286/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001286&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mineva:2000:OEA, author = "Tzonka Mineva and Nino Russo and Marirosa Toscano", title = "Odd-even alternation of global hardnesses in the {Na}$_n$ ($ n = 2 {\rm - -}9$) clusters", journal = j-IJQC, volume = "80", number = "2", pages = "105--109", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001280/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001280/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001280&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lefebvre:2000:RTP, author = "R. Lefebvre", title = "Resonant tunneling in the presence of two electric fields: {One} static and the other oscillating", journal = j-IJQC, volume = "80", number = "2", pages = "110--116", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001277/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001277/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001277&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nagaoka:2000:ITC, author = "Masataka Nagaoka and Takuya Okamoto and Yutaka Maruyama", title = "Internal temperature concept for fast-transient dynamics of chemical species in solution", journal = j-IJQC, volume = "80", number = "2", pages = "117--124", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001273/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001273/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001273&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zaragoza:2000:DSI, author = "I. P. Zaragoza and J. M. Mart{\'\i}nez-Magad{\'a}n and R. Santamaria and D. Dixon and M. Castro", title = "{DFT} study of the interaction of the {HZSM-5} zeolite with the benzene molecule", journal = j-IJQC, volume = "80", number = "2", pages = "125--132", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001287/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001287/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001287&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yarzhemsky:2000:SGA, author = "V. G. Yarzhemsky", title = "Space-group approach to the nodal structure of superconducting order parameter in ferromagnetic and antiferromagnetic materials", journal = j-IJQC, volume = "80", number = "2", pages = "133--140", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001281/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001281/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001281&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Orgaz:2000:CBF, author = "Emilio Orgaz and Mich{\`e}le Gupta", title = "Chemical bonding features of the ternary alkali metal platinum and palladium hydrides", journal = j-IJQC, volume = "80", number = "2", pages = "141--152", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001283/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001283/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001283&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Forner:2000:SCS, author = "Wolfgang F{\"o}rner", title = "Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in {\em trans\/}-polyacetylene", journal = j-IJQC, volume = "80", number = "2", pages = "153--183", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001289/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001289/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001289&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Politzer:2000:DFS, author = "Peter Politzer and Monica C. Concha and Jane S. Murray", title = "Density functional study of dimers of dimethylnitramine", journal = j-IJQC, volume = "80", number = "2", pages = "184--192", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001274/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001274/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001274&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{March:2000:BSE, author = "N. H. March", title = "Bond stretching and electronic correlation in relation to mechanical and tribological properties of solids", journal = j-IJQC, volume = "80", number = "2", pages = "193--200", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001278/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001278/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001278&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hong:2000:SRD, author = "Gongyi Hong and Michael Dolg and Lemin Li", title = "Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent $d$ and $f$ metal bis-$ \eta^6$-benzene sandwich complexes {M(C$_6$ H$_6$)$_2$ (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)}", journal = j-IJQC, volume = "80", number = "2", pages = "201--209", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001285/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001285/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001285&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Saalfrank:2000:QDL, author = "Peter Saalfrank", title = "Quantum dynamics of laser- and field-induced desorption of molecules from metal surfaces", journal = j-IJQC, volume = "80", number = "2", pages = "210--219", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001291/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001291/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001291&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tenorio:2000:SRC, author = "Francisco J. Tenorio and Juvencio Robles", title = "On the stability and reactivity of {C-Si} heterofullerenes", journal = j-IJQC, volume = "80", number = "2", pages = "220--226", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001275/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001275/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001275&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Geerlings:2000:HPA, author = "P. Geerlings and F. {De Proft}", title = "{HSAB} principle: {Applications} of its global and local forms in organic chemistry", journal = j-IJQC, volume = "80", number = "2", pages = "227--235", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001279/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001279/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001279&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Safouhi:2000:NMR, author = "H. Safouhi and P. E. Hoggan", title = "New method of rapid and accurate evaluation for multicenter bielectronic integrals over {B} functions", journal = j-IJQC, volume = "80", number = "2", pages = "236--248", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001284/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001284/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001284&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Molina:2000:ESG, author = "B. Molina and L. E. Sansores", title = "Electronic structure of {Ge$_3$ N$_4$} possible structures", journal = j-IJQC, volume = "80", number = "2", pages = "249--257", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001290/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001290/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001290&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mireles:2000:TDA, author = "N. Mireles and R. Salcedo and L. E. Sansores and A. Mart{\'\i}nez", title = "Theoretical description of aromaticity in superphane cages", journal = j-IJQC, volume = "80", number = "2", pages = "258--263", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:12 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001288/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73001288/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001288&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Robert:2000:QSQ, author = "David Robert and Llu{\'\i}s Amat and Ramon Carb{\'o}-Dorca", title = "Quantum similarity {QSAR}: {Study} of inhibitors binding to thrombin, trypsin, and factor {Xa}, including a comparison with {CoMFA} and {CoMSIA} methods", journal = j-IJQC, volume = "80", number = "3", pages = "265--282", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501016/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501016/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501016&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Grant:2000:ART, author = "Ian P. Grant and Harry M. Quiney", title = "Application of relativistic theories and quantum electrodynamics to chemical problems", journal = j-IJQC, volume = "80", number = "3", pages = "283--297", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501012/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501012/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501012&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cruz:2000:TSP, author = "A. Cruz and V. Bertin and M. Castro", title = "A theoretical study for the {Pt$_3$}-ethylene molecule interaction", journal = j-IJQC, volume = "80", number = "3", pages = "298--306", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501008/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501008/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501008&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Garcia-Sosa:2000:DFS, author = "Alfonso T. Garc{\'\i}a-Sosa and Miguel Castro", title = "Density functional study of {FeO$_2$}, {FeO}, and {FeO}", journal = j-IJQC, volume = "80", number = "3", pages = "307--319", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501022/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501022/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501022&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kaplan:2000:CZD, author = "I. G. Kaplan and J. Soullard", title = "Calculation of {Zn}-doped {Y} ceramics by the electron-correlated embedded-cluster method", journal = j-IJQC, volume = "80", number = "3", pages = "320--326", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501017/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501017/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501017&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zaider:2000:TSS, author = "Marco Zaider and Albert Y. C. Fung and Jingdong Li and J. Ladik", title = "From track structure to stochastic chemistry and {DNA} damage: {Microdosimetric} perspective", journal = j-IJQC, volume = "80", number = "3", pages = "327--340", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501013/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501013/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501013&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Collins:2000:QDM, author = "T. C. Collins and D. F. Scofield", title = "Quantum dynamical manifolds. 4. {High}-temperature superconductors", journal = j-IJQC, volume = "80", number = "3", pages = "341--368", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501009/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501009/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501009&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Scofield:2000:QDM, author = "D. F. Scofield", title = "Quantum dynamical manifolds 5. {Hydrogen} mass-spacetime", journal = j-IJQC, volume = "80", number = "3", pages = "369--393", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501023/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501023/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501023&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Micha:2000:DMT, author = "David A. Micha", title = "Density matrix theory and computational aspects of quantum dynamics in active medium", journal = j-IJQC, volume = "80", number = "3", pages = "394--405", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501018/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501018/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501018&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gomez-Balderas:2000:PEC, author = "R. G{\'o}mez-Balderas and J. M. Mart{\'\i}nez-Magad{\'a}n and R. Santamaria and C. Amador", title = "Promotional effect of {Co} or {Ni} impurity in the catalytic activity of {MoS$_2$}: {An} electronic structure study", journal = j-IJQC, volume = "80", number = "3", pages = "406--415", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501019/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501019/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501019&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Borstnik:2000:IST, author = "B. Bor{\v{s}}tnik", title = "From interactions to structures and thermodynamic properties", journal = j-IJQC, volume = "80", number = "3", pages = "416--424", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501024/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501024/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501024&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Peeters:2000:USM, author = "Anik Peeters and C. {Van Alsenoy} and M.-L. Zhang and V. E. {Van Doren}", title = "On the use of supermolecule model for calculation of {Young}'s modulus of crystalline polymers", journal = j-IJQC, volume = "80", number = "3", pages = "425--431", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501010/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501010/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501010&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Schulz:2000:ACC, author = "L. P. Schulz", title = "Algebraic criteria on chemical compound saturation and unsaturation", journal = j-IJQC, volume = "80", number = "3", pages = "432--438", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501014/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501014/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501014&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Denis:2000:DFI, author = "Pablo A. Denis and Oscar N. Ventura", title = "Density functional investigation of atmospheric sulfur chemistry. {I}. {Enthalpy} of formation of {HSO} and related molecules", journal = j-IJQC, volume = "80", number = "3", pages = "439--453", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501020/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501020/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501020&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Xu:2000:GPE, author = "Z. R. Xu and A. J. C. Varandas", title = "Geometric phase effect in isotopomers of {X$_3$} systems: {Use} of a split basis technique for the cone states of {HD$_2$}", journal = j-IJQC, volume = "80", number = "3", pages = "454--460", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501025/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501025/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501025&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bunge:2000:VIN, author = "Carlos F. Bunge and Eugenio Ley-Koo and Rocio J{\'a}uregui", title = "Variational incorporation of negative-energy orbitals in relativistic electronic structure calculations", journal = j-IJQC, volume = "80", number = "3", pages = "461--470", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501011/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501011/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501011&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Luis:2000:CSZ, author = "Josep M. Luis and Beno{\^\i}t Champagne and Bernard Kirtman", title = "Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates", journal = j-IJQC, volume = "80", number = "3", pages = "471--479", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501015/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501015/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501015&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jishi:2000:ESC, author = "R. A. Jishi and C. T. White and J. W. Mintmire", title = "Endohedral selenium chains in carbon, boron nitride, and {BC$_2$ N} nanotubes", journal = j-IJQC, volume = "80", number = "3", pages = "480--485", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501021/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501021/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501021&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zulicke:2000:IDC, author = "L. Z{\"u}licke and R. Neumann and Ch. Zuhrt and J. Schretter", title = "Intramolecular dynamics of cationic {van der Waals} complexes: {Case} study of {ArHCl$^+$}", journal = j-IJQC, volume = "80", number = "3", pages = "486--498", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501026/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501026/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501026&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{DeLaMora:2000:TSM, author = "Pablo {De La Mora} and Gustavo Taviz{\'o}n", title = "A theoretical study of the magnetic properties of the infinite-layer superconductor", journal = j-IJQC, volume = "80", number = "3", pages = "499--506", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:13 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501027/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73501027/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501027&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohrn:2000:Ia, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "80", number = "4--5", pages = "507--507", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505381/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505381/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505381&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:LPd, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "80", number = "4--5", pages = "508--533", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505375/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505375/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505375&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Petersilka:2000:EET, author = "M. Petersilka and E. K. U. Gross and Kieron Burke", title = "Excitation energies from time-dependent density functional theory using exact and approximate potentials", journal = j-IJQC, volume = "80", number = "4--5", pages = "534--554", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505399/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505399/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505399&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Qian:2000:APK, author = "Zhixin Qian and Viraht Sahni", title = "Analytical properties of the {Kohn--Sham} theory exchange and correlation energy and potential via quantal density functional theory", journal = j-IJQC, volume = "80", number = "4--5", pages = "555--566", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505410/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505410/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505410&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kruger:2000:PIC, author = "Sven Kr{\"u}ger and Thomas J. Seem{\"u}ller and Alexander W{\"o}rndle and Notker R{\"o}sch", title = "Properties of isomers of the cluster {Ni$_8$} from density functional studies", journal = j-IJQC, volume = "80", number = "4--5", pages = "567--574", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505382/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505382/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505382&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ladadwa:2000:CBE, author = "Imad Ladadwa and Sabre Kais", title = "Critical behavior of electron impact ionization of atoms", journal = j-IJQC, volume = "80", number = "4--5", pages = "575--581", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505423/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505423/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505423&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fournier:2000:MHD, author = "Ren{\'e} Fournier and Nan Jiang", title = "Model {Hamiltonians} derived from {Kohn--Sham} theory", journal = j-IJQC, volume = "80", number = "4--5", pages = "582--590", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505366/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505366/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505366&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wang:2000:DCE, author = "Jian Wang and Alexei A. Stuchebrukhov", title = "{DFT} calculation of electron tunneling currents: {Real}-space (grid) molecular orbitals vs. {Gaussian}-type molecular orbitals", journal = j-IJQC, volume = "80", number = "4--5", pages = "591--597", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505393/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505393/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505393&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Andreoni:2000:DFT, author = "Wanda Andreoni and Alessandro Curioni and Henrik Gr{\"o}nbeck", title = "Density functional theory approach to thiols and disulfides on gold: {Au(111)} surface and clusters", journal = j-IJQC, volume = "80", number = "4--5", pages = "598--608", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505383/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505383/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505383&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Perez-Marin:2000:DFS, author = "L. Perez-Mar{\'\i}n and M. Castro and E. Otazo-S{\'a}nchez and G. A. Cisneros", title = "Density functional study of molecular recognition and reactivity of thiourea derivatives used in sensors for heavy metal polluting cations", journal = j-IJQC, volume = "80", number = "4--5", pages = "609--622", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505384/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505384/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505384&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Seijo:2000:IMP, author = "Luis Seijo and Zoila Barandiar{\'a}n and Donald S. McClure", title = "Ab initio model potential embedded cluster calculation of the absorption spectrum of {Cs$_2$GeF$_6$:Mn$^{4+}$}. {Large} discrepancies between theory and experiment", journal = j-IJQC, volume = "80", number = "4--5", pages = "623--635", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505411/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505411/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505411&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gorelsky:2000:MSR, author = "Sergey I. Gorelsky and A. B. P. Lever", title = "Metastable states of ruthenium {(II)} nitrosyl complexes and comparison with {[Fe(CN)$_5$ NO]$^{2-}$}", journal = j-IJQC, volume = "80", number = "4--5", pages = "636--645", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505419/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505419/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505419&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Oda:2000:TSM, author = "Akifumi Oda and Hidemi Nagao and Yasutaka Kitagawa and Yasuteru Shigeta and Kizashi Yamaguchi", title = "Theoretical studies on magnetic behavior in clusters by the genetic algorithms", journal = j-IJQC, volume = "80", number = "4--5", pages = "646--656", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505376/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505376/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505376&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{delaPortilla:2000:TSI, author = "C. de la Portilla and A. Cruz and H. Luna-Garc{\'\i}a and E. Poulain and V. Bertin and S. Castillo", title = "Theoretical study of interaction of small clusters of {IrPt} with {H$_2$}", journal = j-IJQC, volume = "80", number = "4--5", pages = "657--663", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505385/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505385/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505385&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yamanaka:2000:GSD, author = "S. Yamanaka and D. Yamaki and Y. Shigeta and H. Nagao and Y. Yoshioka and N. Suzuki and K. Yamaguchi", title = "Generalized spin density functional theory for noncollinear molecular magnetism", journal = j-IJQC, volume = "80", number = "4--5", pages = "664--671", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505394/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505394/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505394&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kwasniewski:2000:OPT, author = "S. P. Kwasniewski and M. S. Deleuze and J. P. Fran{\c{c}}ois", title = "Optical properties of {\em trans\/}-stilbene using semiempirical and time-dependent density functional theory: {A} comparative study", journal = j-IJQC, volume = "80", number = "4--5", pages = "672--680", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505367/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505367/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505367&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Takano:2000:DFP, author = "Y. Takano and T. Onishi and Y. Kitagawa and T. Soda and Y. Yoshioka and K. Yamaguchi", title = "Density functional and post-{Hartree--Fock} studies on effective exchange interaction of $d$-$ \pi $-$d$ conjugated systems involving $m$-phenylene-type bridge", journal = j-IJQC, volume = "80", number = "4--5", pages = "681--691", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505428/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505428/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505428&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{March:2000:PTI, author = "N. H. March", title = "Phase transitions in insulating molecular fluids and in assemblies of charged particles", journal = j-IJQC, volume = "80", number = "4--5", pages = "692--700", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505387/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505387/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505387&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yamaki:2000:MTD, author = "D. Yamaki and Y. Shigeta and S. Yamanaka and H. Nagao and K. Yamaguchi", title = "{MP2}, {Tamm--Dancoff}, and {RPA} methods based on the generalized {HF} solution", journal = j-IJQC, volume = "80", number = "4--5", pages = "701--707", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505412/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505412/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505412&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhang:2000:ISG, author = "Q.-M. Zhang and Huimin Cai and Zhenyu Zhang", title = "Ab initio studies of {Ge} addimers on the {Si(100)} surface", journal = j-IJQC, volume = "80", number = "4--5", pages = "708--712", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505395/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505395/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505395&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Larsson:2000:LCS, author = "Sven Larsson and Agris Klimk{\=a}ns", title = "Localization, conductivity, and superconductivity", journal = j-IJQC, volume = "80", number = "4--5", pages = "713--720", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505388/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505388/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505388&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nagao:2000:TSS, author = "Hidemi Nagao and Masamichi Nishino and Yasuteru Shigeta and Yasunori Yoshioka and Kizashi Yamaguchi", title = "Theoretical studies on superconducting and other phases: {Triplet} superconductivity, ferromagnetism, and ferromagnetic metal", journal = j-IJQC, volume = "80", number = "4--5", pages = "721--732", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505377/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505377/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505377&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Keffer:2000:EPA, author = "D. J. Keffer and J. W. Mintmire", title = "Efficient parallel algorithms for molecular dynamics simulations using variable charge transfer electrostatic potentials", journal = j-IJQC, volume = "80", number = "4--5", pages = "733--742", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505420/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505420/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505420&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2000:TVR, author = "Xiangzhu Li and Josef Paldus", title = "Truncated version of the reduced multireference coupled-cluster method with perturbation selection of higher than pair clusters", journal = j-IJQC, volume = "80", number = "4--5", pages = "743--756", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505413/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505413/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505413&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kowalski:2000:CSS, author = "K. Kowalski and P. Piecuch", title = "Complete set of solutions of the generalized {Bloch} equation", journal = j-IJQC, volume = "80", number = "4--5", pages = "757--781", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505389/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505389/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505389&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Meissner:2000:DIS, author = "Holger Meissner and Josef Paldus", title = "Direct iterative solution of the generalized {Bloch} equation. {V}. {Application} to {N$_2$}", journal = j-IJQC, volume = "80", number = "4--5", pages = "782--798", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505401/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505401/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505401&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Brandell:2000:COA, author = "D. Brandell and M. Klintenberg and A. Aabloo and J. O. Thomas", title = "Calculation of the optical absorption spectrum of {ErCl$_3$} in poly(ethylene oxide) {(PEO)}", journal = j-IJQC, volume = "80", number = "4--5", pages = "799--806", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505368/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505368/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505368&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rohlfing:2000:ESM, author = "Michael Rohlfing", title = "Excited states of molecules from {Green}'s function perturbation techniques", journal = j-IJQC, volume = "80", number = "4--5", pages = "807--815", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505409/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505409/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505409&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mayer:2000:QMT, author = "Alexandre Mayer and Mark J. Hagmann and Jean-Pol Vigneron", title = "Quantum mechanical theory of electronic photon-stimulated field emission by transfer matrices and {Green}'s functions", journal = j-IJQC, volume = "80", number = "4--5", pages = "816--823", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505390/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505390/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505390&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Boettger:2000:AEL, author = "J. C. Boettger and A. K. Ray", title = "All-electron {LCGTO} calculations for uranium dioxide", journal = j-IJQC, volume = "80", number = "4--5", pages = "824--830", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505369/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505369/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505369&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dolgounitcheva:2000:EPC, author = "O. Dolgounitcheva and V. G. Zakrzewski and J. V. Ortiz", title = "Electron propagator calculations on uracil and adenine ionization energies", journal = j-IJQC, volume = "80", number = "4--5", pages = "831--835", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505424/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505424/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505424&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zakrzewski:2000:EEP, author = "V. G. Zakrzewski and O. Dolgounitcheva and J. V. Ortiz", title = "Efficient electron propagator algorithms for shakeup final states: {Anthracene} and acridine", journal = j-IJQC, volume = "80", number = "4--5", pages = "836--841", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505404/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505404/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505404&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jones:2000:EAP, author = "H. W. Jones and J. L. Jain", title = "Eigenvalues to arbitrary precision for one-dimensional {Schr{\"o}dinger} equations by the shooting method using integer arithmetic", journal = j-IJQC, volume = "80", number = "4--5", pages = "842--847", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505414/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505414/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505414&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Arteca:2000:RMG, author = "Gustavo A. Arteca and O. Tapia", title = "Relative measure of geometrical entanglement to study folding-unfolding transitions. {Application} to analysis of molecular dynamics trajectories of proteins {\em in vacuo}", journal = j-IJQC, volume = "80", number = "4--5", pages = "848--855", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505400/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505400/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505400&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fripiat:2000:CAP, author = "Joseph G. Fripiat and Isabelle Flamant and Frank E. Harris and Joseph Delhalle", title = "Computational aspects of polymer band structure calculations by the {Fourier} space restricted {Hartree--Fock} method", journal = j-IJQC, volume = "80", number = "4--5", pages = "856--862", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505378/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505378/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505378&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jacquemin:2000:OGS, author = "Denis Jacquemin and Beno{\^\i}t Champagne", title = "Optimizing the geometry of stereoregular polymers. {III}. {Polyyne} and the basis set quasi-linear dependence", journal = j-IJQC, volume = "80", number = "4--5", pages = "863--870", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505386/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505386/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505386&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Quinet:2000:HEU, author = "Olivier Quinet and Beno{\^\i}t Champagne", title = "Hybridization effect upon the vibrational second hyperpolarizability: {An} ab initio study of acetylene, ethylene, and ethane", journal = j-IJQC, volume = "80", number = "4--5", pages = "871--881", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505415/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505415/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505415&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shigeta:2000:TSD, author = "Y. Shigeta and H. Nagao and J. Toyoda and Y. Morita and K. Nakasuji and Y. Yoshioka and K. Yamaguchi", title = "Theoretical study on dependency of conductivity on structure of the proton- and electron-coupled system", journal = j-IJQC, volume = "80", number = "4--5", pages = "882--891", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505370/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505370/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505370&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lauenstein:2000:MDS, author = "Albert Lauenstein and Kersti Hermansson and Jan Lindgren and Michael Probst and Philippe A. Bopp", title = "Molecular dynamics simulation of an aqueous {aluminium(III)} chloride solution with three-body interactions", journal = j-IJQC, volume = "80", number = "4--5", pages = "892--906", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505425/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505425/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505425&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yoshimoto:2000:NMC, author = "T. Yoshimoto and A. Yoshinaga and A. Yamada and Y. Ohta and K. Nishikawa", title = "Nonadiabatic {Monte Carlo} simulation of {H} and {H$_3$}", journal = j-IJQC, volume = "80", number = "4--5", pages = "907--915", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505402/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505402/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505402&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Burcl:2000:BQB, author = "R. Burcl and P. Piecuch and V. {\v{S}}pirko and O. Bludsk{\'y}", title = "Bound and quasi-bound states of the {Li FH} {van der Waals} molecule", journal = j-IJQC, volume = "80", number = "4--5", pages = "916--933", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505371/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505371/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505371&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ritchie:2000:NST, author = "Burke Ritchie and Charles A. Weatherford", title = "Numerical solution of the time-dependent {Schr{\"o}dinger} equation for continuum states", journal = j-IJQC, volume = "80", number = "4--5", pages = "934--941", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505416/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505416/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505416&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Koppel:2000:FWD, author = "H. K{\"o}ppel and M. D{\"o}scher and S. Mahapatra", title = "Femtosecond wavepacket dynamics on strongly coupled potential energy surfaces", journal = j-IJQC, volume = "80", number = "4--5", pages = "942--949", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505405/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505405/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505405&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Malinovskaya:2000:RCT, author = "S. A. Malinovskaya and L. S. Cederbaum", title = "The role of coherence and time in the mechanism of dynamical symmetry breaking and localization", journal = j-IJQC, volume = "80", number = "4--5", pages = "950--957", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505379/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505379/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505379&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sadeghpour:2000:CIA, author = "H. R. Sadeghpour", title = "Channel interaction in alkali-halide photodissociation: {Interferometric} lineshapes and dynamic switching", journal = j-IJQC, volume = "80", number = "4--5", pages = "958--965", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505421/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505421/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505421&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hagelberg:2000:PTS, author = "F. Hagelberg", title = "Pseudoprecession of triatomic systems by electron nuclear dynamics theory", journal = j-IJQC, volume = "80", number = "4--5", pages = "966--988", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505396/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505396/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505396&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Paikeday:2000:PPA, author = "Joseph M. Paikeday", title = "Polarization potential for e-atom scattering by {DCS} minimization at intermediate energies", journal = j-IJQC, volume = "80", number = "4--5", pages = "989--998", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505406/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505406/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505406&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{FernandesdeOliveira:2000:MDS, author = "C{\'e}sar Augusto {Fernandes de Oliveira} and Cristiano Ruch Werneck Guimar{\~a}es and Ricardo Bicca de Alencastro", title = "Molecular dynamics study on liquid 1-octanol", journal = j-IJQC, volume = "80", number = "4--5", pages = "999--1006", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505426/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505426/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505426&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Valeyev:2000:ALR, author = "V. G. Valeyev and M. J. Hagmann", title = "{AC} linear response of a resonant tunneling system", journal = j-IJQC, volume = "80", number = "4--5", pages = "1007--1010", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505372/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505372/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505372&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Saha:2000:SCC, author = "Bidhan C. Saha and Anil Kumar", title = "State-changing collisions of low-{Rydberg Na} atoms with ground state {He} atoms: {A} low-energy study involving spherical and nonspherical initial target states", journal = j-IJQC, volume = "80", number = "4--5", pages = "1011--1023", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505391/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505391/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505391&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Skurski:2000:HCO, author = "Piotr Skurski and Maciej Gutowski and Jack Simons", title = "How to choose a one-electron basis set to reliably describe a dipole-bound anion", journal = j-IJQC, volume = "80", number = "4--5", pages = "1024--1038", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505397/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505397/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505397&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Das:2000:TME, author = "G. P. Das and A. T. Yeates and D. S. Dudis", title = "Theoretical model for excited-state absorption", journal = j-IJQC, volume = "80", number = "4--5", pages = "1039--1042", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505373/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505373/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505373&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hayashi:2000:ADM, author = "M. Hayashi and T.-S. Yang and C. H. Chang and K. K. Liang and R.-L. Chang and S. H. Lin", title = "Application of the density matrix method to spectroscopy and dynamics of photosynthetic reaction centers", journal = j-IJQC, volume = "80", number = "4--5", pages = "1043--1054", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505403/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505403/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505403&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Martin:2000:SEE, author = "Gra{\c{c}}a M. B. Martin and Maria Domingues Vargas and Carlos Jorge da Cunha and Joaquim Delphino {Da Motta Neto}", title = "Solvent effects on the electronic absorption spectrum and evaluation of nonlinear optical {(NLO)} properties of {[Co$_2 \mu $-$ \eta^2${-(C$_6$H$_5$)CC(C$_6$H$_4$NO$_2$)}(CO)$_6$]}", journal = j-IJQC, volume = "80", number = "4--5", pages = "1055--1061", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505407/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505407/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505407&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Urahata:2000:MCQ, author = "Sergio Urahata and Sylvio Canuto", title = "{Monte Carlo}-quantum mechanics study of the {UV}-visible spectrum of benzophenone in water", journal = j-IJQC, volume = "80", number = "4--5", pages = "1062--1067", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505398/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505398/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505398&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohta:2000:AAP, author = "Y. Ohta and T. Yoshimoto and T. Bando and H. Kizu and H. Nagao and K. Nishikawa", title = "Analysis of adiabatic population transfer in multilevel systems by {H{\"u}ckel} model", journal = j-IJQC, volume = "80", number = "4--5", pages = "1068--1075", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505422/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505422/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505422&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{DosSantos:2000:QMI, author = "H{\'e}lio F. {Dos Santos} and Luiz F. C. {De Oliveira} and S{\'o}crates O. Dantas and Paulo S. Santos and Wagner B. {De Almeida}", title = "Quantum mechanical investigation of the tautomerism in the azo dye {Sudan III}", journal = j-IJQC, volume = "80", number = "4--5", pages = "1076--1086", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505380/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505380/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505380&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dobrowolski:2000:CCH, author = "Jan Cz. Dobrowolski and Aleksander P. Mazurek", title = "{C}$_{60}$ {Cyclized} hook-and-ladder carbynes", journal = j-IJQC, volume = "80", number = "4--5", pages = "1087--1098", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505392/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505392/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505392&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sakai:2000:TAC, author = "Shogo Sakai", title = "Theoretical analysis of the {Cope} rearrangement of 1,5-hexadiene", journal = j-IJQC, volume = "80", number = "4--5", pages = "1099--1106", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505417/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505417/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505417&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gross:2000:SEP, author = "Kevin C. Gross and Paul G. Seybold", title = "Substituent effects on the physical properties and {pK}$_a$ of aniline", journal = j-IJQC, volume = "80", number = "4--5", pages = "1107--1115", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505418/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505418/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505418&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shishkin:2000:SNN, author = "Oleg V. Shishkin and Leonid Gorb and Pavel Hobza and Jerzy Leszczynski", title = "Structural nonrigidity of nucleic acid bases. {Post-Hartree--Fock} ab initio study", journal = j-IJQC, volume = "80", number = "4--5", pages = "1116--1124", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505408/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505408/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505408&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mohanty:2000:PRL, author = "D. Mohanty and R. Elber and D. Thirumalai", title = "Probing the role of local propensity in peptide turn formation", journal = j-IJQC, volume = "80", number = "4--5", pages = "1125--1128", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505427/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505427/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505427&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Recamier:2000:GEC, author = "J. R{\'e}camier and O. Casta{\~n}os and R. J{\'a}uregui and A. Frank", title = "Generation and evolution of collective atomic states", journal = j-IJQC, volume = "80", number = "4--5", pages = "1129--1135", month = "????", year = "2000", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Nov 7 07:28:14 MST 2000", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505374/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/73505374/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505374&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohrn:2000:Ib, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "80", number = "6", pages = "1137--1137", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1137::AID-QUA1>3.0.CO;2-C", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501738/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75501738/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501738&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2000:LPe, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "80", number = "6", pages = "1138--1163", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1138::AID-QUA2>3.0.CO;2-6", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502060/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502060/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502060&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{King:2000:MSI, author = "James W. King and Stephen P. Molnar", title = "Molecular structural index control in property-directed clustering and correlation", journal = j-IJQC, volume = "80", number = "6", pages = "1164--1171", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1164::AID-QUA3>3.0.CO;2-C", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502058/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502058/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502058&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rovira:2000:FPM, author = "Carme Rovira and Michele Parrinello", title = "First-principles molecular dynamics simulations of models for the myoglobin active center", journal = j-IJQC, volume = "80", number = "6", pages = "1172--1180", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1172::AID-QUA4>3.0.CO;2-E", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502059/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502059/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502059&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chun:2000:TMS, author = "Paul W. Chun", title = "Thermodynamic molecular switch in biological systems", journal = j-IJQC, volume = "80", number = "6", pages = "1181--1198", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1181::AID-QUA5>3.0.CO;2-D", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501735/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75501735/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501735&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Randic:2000:CPP, author = "Milan Randi{\'c} and Denise Mills and Subhash C. Basak", title = "On characterization of physical properties of amino acids", journal = j-IJQC, volume = "80", number = "6", pages = "1199--1209", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1199::AID-QUA6>3.0.CO;2-M", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501733/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75501733/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501733&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pecur:2000:CES, author = "S. Pe{\v{c}}ur and L. Klasinc and K. Stettmaier and W. Bors and S. P. McGlynn", title = "Calculations and electron spin resonance spectra of syringic and sinapinic acid", journal = j-IJQC, volume = "80", number = "6", pages = "1210--1215", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1210::AID-QUA7>3.0.CO;2-E", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501737/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75501737/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501737&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Murray:2000:CMS, author = "Jane S. Murray and Zenaida Peralta-Inga and Peter Politzer", title = "Computed molecular surface electrostatic potentials of the nonionic and zwitterionic forms of glycine, histidine, and tetracycline", journal = j-IJQC, volume = "80", number = "6", pages = "1216--1223", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1216::AID-QUA8>3.0.CO;2-U", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501736/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75501736/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501736&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Reimers:2000:NSP, author = "Jeffrey R. Reimers and Michael C. Hutter and Jason M. Hughes and Noel S. Hush", title = "Nature of the special-pair radical cation in bacterial photosynthesis", journal = j-IJQC, volume = "80", number = "6", pages = "1224--1243", month = "????", year = "2000", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1224::AID-QUA9>3.0.CO;2-W", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501734/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75501734/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501734&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Christov:2001:NCM, author = "S. G. Christov", title = "Nonlinear coupling model for reactions in dense media", journal = j-IJQC, volume = "81", number = "1", pages = "1--3", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<1::AID-QUA2>3.0.CO;2-6", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502156/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502156/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502156&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Senthilkumar:2001:SCH, author = "K. Senthilkumar and M. Ramaswamy and P. Kolandaivel", title = "Studies of chemical hardness and {Fukui} function using the exact solution of the density functional theory", journal = j-IJQC, volume = "81", number = "1", pages = "4--10", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<4::AID-QUA3>3.0.CO;2-V", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502155/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502155/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502155&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cassam-Chenai:2001:AFM, author = "P. Cassam-Chena{\"\i}", title = "Analytical formulas for the magnetic field produced by a spin or a paramagnetic current density in the case of {Gaussian} basis functions", journal = j-IJQC, volume = "81", number = "1", pages = "11--15", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<11::AID-QUA4>3.0.CO;2-S", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502169/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502169/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502169&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rico:2001:FCI, author = "J. Fern{\'a}ndez Rico and J. J. Fern{\'a}ndez and I. Ema and R. L{\'o}pez and G. Ram{\'\i}rez", title = "Four-center integrals for {Gaussian} and exponential functions", journal = j-IJQC, volume = "81", number = "1", pages = "16--28", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502161/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502161/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502161&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Palacios:2001:RDG, author = "Jos{\'e} Luis Palacios", title = "Resistance distance in graphs and random walks", journal = j-IJQC, volume = "81", number = "1", pages = "29--33", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<29::AID-QUA6>3.0.CO;2-Y", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502159/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502159/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502159&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shapley:2001:PPD, author = "Warwick A. Shapley and Delano P. Chong", title = "{PW86}-{PW91} density functional calculation of vertical ionization potentials: {Some} implications for present-day functionals", journal = j-IJQC, volume = "81", number = "1", pages = "34--52", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<34::AID-QUA7>3.0.CO;2-8", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502157/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502157/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502157&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lee:2001:BTM, author = "H. Y. Lee and S. P. Wang and T. C. Chang", title = "Bond types of molecular orbitals and the photoelectron spectrum", journal = j-IJQC, volume = "81", number = "1", pages = "53--65", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<53::AID-QUA8>3.0.CO;2-6", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502170/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502170/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502170&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Buck:2001:EAS, author = "Henk Buck", title = "Elementary addition-substitution reactions. {H{\"u}ckel} approach for the description of aromatic and antiaromatic arylmethyl cations", journal = j-IJQC, volume = "81", number = "1", pages = "66--75", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<66::AID-QUA9>3.0.CO;2-U", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502162/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502162/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502162&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Quintao:2001:VBS, author = "A. D. Quint{\~a}o and R. O. Vianna", title = "Valence bond study of the fragmentation of {C$_{2v}$ Li$_4^-$} cluster", journal = j-IJQC, volume = "81", number = "1", pages = "76--89", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<76::AID-QUA10>3.0.CO;2-0", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502168/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502168/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502168&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Upadhyay:2001:ISW, author = "D. M. Upadhyay and M. K. Shukla and P. C. Mishra", title = "An ab initio study of water clusters in gas phase and bulk aqueous media: {(H$_2$O)$_n$}, $ n = 1 {\rm - -}12$", journal = j-IJQC, volume = "81", number = "1", pages = "90--104", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<90::AID-QUA11>3.0.CO;2-Y", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502171/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502171/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502171&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mitnik:2001:LND, author = "Daniel Glossman Mitnik and Alfredo M{\'a}rquez Lucero", title = "Local and nonlocal density functional calculations of the molecular structure of isomeric thiadiazole monoxides", journal = j-IJQC, volume = "81", number = "1", pages = "105--115", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<105::AID-QUA12>3.0.CO;2-7", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502158/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502158/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502158&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohrn:2001:POL, author = "Yngve {\"O}hrn and John R. Sabin and Erkki Br{\"a}ndas", title = "{Per-Olov L{\"o}wdin} 1916--2000", journal = j-IJQC, volume = "81", number = "1", pages = "i--ii", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<1::AID-QUA1>3.0.CO;2-9", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502160/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/75502160/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502160&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guseinov:2001:CAM, author = "I. I. Guseinov and B. A. Mamedov", title = "On the calculation of arbitrary multielectron molecular integrals over {Slater}-type orbitals using recurrence relations for overlap integrals. {II}. {Two}-center expansion method", journal = j-IJQC, volume = "81", number = "2", pages = "117--125", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<117::AID-QUA1>3.0.CO;2-L", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500933/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500933/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500933&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guseinov:2001:EEC, author = "I. I. Guseinov", title = "Evaluation of expansion coefficients for translation of {Slater}-type orbitals using complete orthonormal sets of exponential-type functions", journal = j-IJQC, volume = "81", number = "2", pages = "126--129", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<126::AID-QUA2>3.0.CO;2-K", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500931/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500931/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500931&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Khait:2001:PUG, author = "Yuriy G. Khait and Mark R. Hoffmann", title = "Possible use of genealogical spin-adapted functions in the table-{CI} method", journal = j-IJQC, volume = "81", number = "2", pages = "130--134", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<130::AID-QUA3>3.0.CO;2-Y", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500929/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500929/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500929&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Palacios:2001:CFF, author = "Jos{\'e} Luis Palacios", title = "Closed-form formulas for {Kirchhoff} index", journal = j-IJQC, volume = "81", number = "2", pages = "135--140", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<135::AID-QUA4>3.0.CO;2-G", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500936/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500936/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500936&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Planelles:2001:LOB, author = "Josep Planelles", title = "Ladder operators and boundary conditions", journal = j-IJQC, volume = "81", number = "2", pages = "141--147", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<141::AID-QUA5>3.0.CO;2-O", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500934/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500934/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500934&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rico:2001:NPM, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and A. Aguado and I. Ema and G. Ram{\'\i}rez", title = "New program for molecular calculations with {Slater}-type orbitals", journal = j-IJQC, volume = "81", number = "2", pages = "148--153", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<148::AID-QUA6>3.0.CO;2-0", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500932/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500932/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500932&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Meng:2001:LAA, author = "Qingtian Meng and Yujun Zheng and Shiliang Ding", title = "{Lie} algebraic approach to {Fermi} resonance levels of {CS$_2$} and {CO$_2$}", journal = j-IJQC, volume = "81", number = "2", pages = "154--161", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<154::AID-QUA7>3.0.CO;2-8", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500930/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500930/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500930&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cao:2001:DFT, author = "Zexing Cao and Miquel Sol{\`a} and Hui Xian and Miquel Duran and Qianer Zhang", title = "Density functional theory study of the structures and stabilities of {CuO} and {CuO$_3$}", journal = j-IJQC, volume = "81", number = "2", pages = "162--168", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<162::AID-QUA8>3.0.CO;2-A", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500937/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500937/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500937&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Siegbahn:2001:TSM, author = "Per E. M. Siegbahn and Maria Wirstam and Marc Zimmer", title = "Theoretical study of the mechanism of peptide ring formation in green fluorescent protein", journal = j-IJQC, volume = "81", number = "2", pages = "169--186", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<169::AID-QUA9>3.0.CO;2-N", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:29 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500935/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76500935/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500935&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{DaMottaNeto:2001:NPS, author = "Joaquim Delphino {Da Motta Neto} and Michael C. Zerner", title = "New parametrization scheme for the resonance integrals ({H$_\mu $}) within the {INDO/1} approximation. {Main} group elements", journal = j-IJQC, volume = "81", number = "3", pages = "187--201", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<187::AID-QUA1>3.0.CO;2-B", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504665/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504665/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504665&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Goscinski:2001:CDE, author = "Osvaldo Goscinski", title = "Calculation of dispersion energy shifts in molecular electronic spectra using sum rules", journal = j-IJQC, volume = "81", number = "3", pages = "202--205", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<202::AID-QUA2>3.0.CO;2-S", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504670/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504670/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504670&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Na:2001:QTR, author = "Kyungsun Na and Robert E. Wyatt", title = "Quantum trajectories for resonant scattering", journal = j-IJQC, volume = "81", number = "3", pages = "206--213", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<206::AID-QUA3>3.0.CO;2-D", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504662/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504662/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504662&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yang:2001:DLA, author = "Benhui Yang and Hongming Yin and Keli Han and Shiliang Ding", title = "Dynamical {Lie} algebraic treatment for the {A+BC} scattering", journal = j-IJQC, volume = "81", number = "3", pages = "214--221", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<214::AID-QUA4>3.0.CO;2-F", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504661/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504661/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504661&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bu:2001:TIC, author = "Yuxiang Bu and Dezhan Chan and Xinyu Song", title = "Theoretical investigation of the cyclic {GaO$_2$} and {GaS$_2$} molecules at {DFT} and correlated wave function levels", journal = j-IJQC, volume = "81", number = "3", pages = "222--231", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<222::AID-QUA5>3.0.CO;2-H", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504666/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504666/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504666&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zheng:2001:TSR, author = "Neng Wu Zheng and Yujie Sun and Dongxia Ma and Ruyi Yang and Tao Zhou and Tao Wang", title = "Theoretical study on regularity of changes in quantum defects in {Rydberg} state series of many-valence electron atoms within {WBEPM} theory", journal = j-IJQC, volume = "81", number = "3", pages = "232--237", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<232::AID-QUA6>3.0.CO;2-D", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504671/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504671/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504671&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Machado:2001:ICX, author = "Francisco B. C. Machado and Tapan K. Ghanty and Subhas Chakravorty and Ernest R. Davidson", title = "Ab initio calculations on {XF$_n^q$ (X = I, Xe, Cs, and Ba; $ n = 1, 2, 4, {\rm and} 6$; $ q = - 1, 0, + 1, {\rm and} + 2$)} molecules", journal = j-IJQC, volume = "81", number = "3", pages = "238--245", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<238::AID-QUA7>3.0.CO;2-T", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:31 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504672/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76504672/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504672&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lundin:2001:NMS, author = "Urban Lundin and Olle Eriksson", title = "Novel method of self-interaction corrections in density functional calculations", journal = j-IJQC, volume = "81", number = "4", pages = "247--252", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<247::AID-QUA1>3.0.CO;2-9", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:32 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505741/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505741/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505741&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cheranovskii:2001:ESH, author = "V. O. Cheranovskii and E. V. Ezerskaya and M. V. Krikunov", title = "Excitation spectrum of {Hubbard} model with infinite electron repulsion on strip-type triangular lattices", journal = j-IJQC, volume = "81", number = "4", pages = "253--259", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<253::AID-QUA2>3.0.CO;2-H", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:32 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505740/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505740/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505740&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gupta:2001:ROI, author = "Ashish K. Gupta and Daniel Neuhauser", title = "{Rabi}-oscillations-induced multiharmonic emission in a {Maxwell--Schr{\"o}dinger} study of a dense sample of molecules", journal = j-IJQC, volume = "81", number = "4", pages = "260--267", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<260::AID-QUA3>3.0.CO;2-M", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 09:02:31 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505737/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505737/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505737&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fernandez:2001:FAM, author = "Francisco M. Fern{\'a}ndez", title = "Fast and accurate method for summation of divergent series", journal = j-IJQC, volume = "81", number = "4", pages = "268--279", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<268::AID-QUA4>3.0.CO;2-W", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:32 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505743/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505743/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505743&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wang:2001:TSS, author = "Su-Fan Wang and Ji-Kang Feng and Chia-Chung Sun and Peng Liu and Zhen Gao and Fan-Ao Kong", title = "Theoretical study of silicon-sulfur clusters {(SiS$_2$)}$_n^-$ ($ n = 1 {\rm - -}6$)", journal = j-IJQC, volume = "81", number = "4", pages = "280--290", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<280::AID-QUA5>3.0.CO;2-E", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:32 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505742/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505742/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505742&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2001:QCS, author = "Ming Li and Wenxu Zheng and Feng Yang and Anmin Tian", title = "Quantum chemical study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine. {Part} 1. {Structures} of catalyst-borane-keto oxime ether adducts", journal = j-IJQC, volume = "81", number = "4", pages = "291--304", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<291::AID-QUA6>3.0.CO;2-7", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:32 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505739/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505739/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505739&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:A, author = "Anonymous", title = "Announcement", journal = j-IJQC, volume = "81", number = "4", pages = "305--305", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<305::AID-QUA7>3.0.CO;2-Z", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:32 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505738/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76505738/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505738&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gadella:2001:GDE, author = "M. Gadella and R. Laura", title = "{Gamow} dyads and expectation values", journal = j-IJQC, volume = "81", number = "5", pages = "307--320", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<307::AID-QUA1000>3.0.CO;2-5", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76511022/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76511022/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76511022&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gineityte:2001:IEB, author = "V. Gineityt{\.e}", title = "Interpretation of energy bands of regular quasi-one-dimensional systems in terms of local structure", journal = j-IJQC, volume = "81", number = "5", pages = "321--331", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<321::AID-QUA1001>3.0.CO;2-2", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507291/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76507291/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507291&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Harris:2001:KFL, author = "Frank E. Harris", title = "On {Kryachko}'s formula for the leaky aquifer function", journal = j-IJQC, volume = "81", number = "5", pages = "332--334", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<332::AID-QUA1002>3.0.CO;2-W", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/elefunt.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507286/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76507286/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507286&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ryde:2001:SSR, author = "Ulf Ryde and Mats H. M. Olsson", title = "Structure, strain, and reorganization energy of blue copper models in the protein", journal = j-IJQC, volume = "81", number = "5", pages = "335--347", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<335::AID-QUA1003>3.0.CO;2-Q", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507288/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76507288/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507288&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kunitsyn:2001:ACV, author = "V. G. Kunitsyn and L. E. Panin and L. M. Polyakov", title = "Anomalous change of viscosity and conductivity in blood plasma lipoproteins in the physiological temperature range", journal = j-IJQC, volume = "81", number = "5", pages = "348--369", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<348::AID-QUA1004>3.0.CO;2-H", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507290/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76507290/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507290&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:BRa, author = "Anonymous", title = "Book review", journal = j-IJQC, volume = "81", number = "5", pages = "370--370", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<370::AID-QUA1005>3.0.CO;2-D", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507292/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76507292/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507292&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:BRb, author = "Anonymous", title = "Books received", journal = j-IJQC, volume = "81", number = "5", pages = "371--371", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<371::AID-QUA1006>3.0.CO;2-9", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:33 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507287/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76507287/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507287&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dunlap:2001:DQC, author = "Brett I. Dunlap", title = "Direct quantum chemical integral evaluation", journal = j-IJQC, volume = "81", number = "6", pages = "373--383", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<373::AID-QUA1007>3.0.CO;2-3", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:34 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509320/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76509320/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509320&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nesbet:2001:LPI, author = "R. K. Nesbet", title = "Local potentials in independent-electron models", journal = j-IJQC, volume = "81", number = "6", pages = "384--388", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<384::AID-QUA1008>3.0.CO;2-X", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:34 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509321/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76509321/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509321&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guiasu:2001:TWF, author = "Silviu Guiasu", title = "Trial wave functions for multielectron atoms", journal = j-IJQC, volume = "81", number = "6", pages = "389--408", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<389::AID-QUA1009>3.0.CO;2-P", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:34 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509322/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76509322/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509322&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Titov:2001:GMC, author = "A. V. Titov and N. S. Mosyagin and A. B. Alekseyev and R. J. Buenker", title = "{GRECP\slash MRD-CI} calculations of spin-orbit splitting in ground state of {Tl} and of spectroscopic properties of {TlH}", journal = j-IJQC, volume = "81", number = "6", pages = "409--421", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<409::AID-QUA1010>3.0.CO;2-0", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:34 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509319/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76509319/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509319&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pereiro:2001:MPD, author = "M. Pereiro and D. Baldomir and M. Iglesias and C. Rosales and M. Castro", title = "Model potential density functional study of small cobalt clusters, {Co$_n$}, $ n \leq 3$", journal = j-IJQC, volume = "81", number = "6", pages = "422--430", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<422::AID-QUA1011>3.0.CO;2-Z", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:34 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509304/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76509304/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509304&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Doll:2001:AHF, author = "K. Doll and V. R. Saunders and N. M. Harrison", title = "Analytical {Hartree--Fock} gradients for periodic systems", journal = j-IJQC, volume = "82", number = "1", pages = "1--13", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO;2-W", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:36 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510762/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76510762/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510762&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lai:2001:SVS, author = "Chin-Hung Lai and Ming-Der Su and San-Yan Chu", title = "Structures, vibrational spectra, and relative energies of {HXSiS (X = H, F, and Cl)} isomers", journal = j-IJQC, volume = "82", number = "1", pages = "14--25", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<14::AID-QUA1022>3.0.CO;2-9", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:36 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510763/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76510763/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510763&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Berthier:2001:SIR, author = "G. Berthier and M. Defranceschi and R. Montagnani and O. Salvetti", title = "Simulation of ab initio results for palladium and rhodium clusters by tight-binding calculations", journal = j-IJQC, volume = "82", number = "1", pages = "26--33", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<26::AID-QUA1018>3.0.CO;2-O", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:36 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510761/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76510761/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510761&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ren:2001:TSC, author = "Yi Ren and Xin Wang and Ning-Bew Wong and An-Min Tian and Fu-jiang Ding and Liangfu Zhang", title = "Theoretical study of the {N$_{10}$} clusters without double bonds", journal = j-IJQC, volume = "82", number = "1", pages = "34--43", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<34::AID-QUA1013>3.0.CO;2-1", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:36 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510764/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76510764/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510764&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Marino:2001:TET, author = "T. Marino and N. Russo and E. Sicilia and M. Toscano", title = "Tautomeric equilibria of 2- and 4-thiouracil in gas phase and in solvent: {A} density functional study", journal = j-IJQC, volume = "82", number = "1", pages = "44--52", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<44::AID-QUA1020>3.0.CO;2-6", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:36 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510760/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/76510760/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510760&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hamza:2001:ORLa, author = "A. Hamza and I. Mayer", title = "Overlap repulsion with {L{\"o}wdin}'s pairing theorem", journal = j-IJQC, volume = "82", number = "2", pages = "53--59", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<53::AID-QUA1029>3.0.CO;2-B", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:37 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502751/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77502751/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502751&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ye:2001:TSD, author = "Song Ye", title = "Theoretical study of the dehydrogenate reaction of {H$_2$S} by {Sc$^+$} {($^1$D)}", journal = j-IJQC, volume = "82", number = "2", pages = "60--64", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<60::AID-QUA1015>3.0.CO;2-O", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:37 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502748/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77502748/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502748&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yongjun:2001:ESF, author = "Liu Yongjun and Liu Ying and Zhao Xian and Liu Chengbu", title = "Electronic spectra and first-order hyperpolarizability of 4-(dicyanomethylene)-2,6-bis-(2$ \prime $-thiophene-vinyl)-pyran derivatives", journal = j-IJQC, volume = "82", number = "2", pages = "65--72", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<65::AID-QUA1021>3.0.CO;2-U", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:37 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502749/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77502749/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502749&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Molder:2001:QCC, author = "U. M{\"o}lder and P. Burk and I. A. Koppel", title = "Quantum chemical calculations of geometries and gas-phase deprotonation energies of linear polyyne chains", journal = j-IJQC, volume = "82", number = "2", pages = "73--85", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<73::AID-QUA1025>3.0.CO;2-H", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:37 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502750/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77502750/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502750&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Trylska:2001:PAV, author = "Joanna Trylska and Pawe{\l} Grochowski and Maciej Geller", title = "Parameterization of the approximate valence bond {(AVB)} method to describe potential energy surface in the reaction catalyzed by {HIV-1} protease", journal = j-IJQC, volume = "82", number = "2", pages = "86--103", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<86::AID-QUA1024>3.0.CO;2-E", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:37 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502747/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77502747/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502747&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hamza:2001:ORLb, author = "A. Hamza and I. Mayer", title = "Overlap repulsion with {L{\"o}wdin}'s pairing theorem {II}. {The} leading term", journal = j-IJQC, volume = "82", number = "3", pages = "105--112", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<105::AID-QUA1016>3.0.CO;2-S", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:38 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004286/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77004286/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004286&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mukhopadhyay:2001:WSQ, author = "S. Mukhopadhyay and K. Bhattacharyya and R. K. Pathak", title = "{Wilson--Sommerfeld} quantization rule revisited", journal = j-IJQC, volume = "82", number = "3", pages = "113--125", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<113::AID-QUA1019>3.0.CO;2-I", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:38 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004284/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77004284/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004284&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Centoducatte:2001:GBS, author = "R. Centoducatte and F. E. Jorge and E. V. R. de Castro", title = "{Gaussian} basis sets for first-, third-, and fourth-row positive and negative ions", journal = j-IJQC, volume = "82", number = "3", pages = "126--130", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<126::AID-QUA1023>3.0.CO;2-T", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:38 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004287/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77004287/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004287&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tel:2001:CHO, author = "L. M. Tel and E. P{\'e}rez-Romero and C. Valdemoro and F. J. Casquero", title = "Cancellation of high-order electron correlation effects corresponding to eigenstates", journal = j-IJQC, volume = "82", number = "3", pages = "131--137", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<131::AID-QUA1027>3.0.CO;2-J", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:38 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004289/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77004289/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004289&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nagy:2001:LTN, author = "{\'A}. Nagy and N. H. March", title = "{Legendre} transform of the noninteracting kinetic energy: {Especially} from {March-Murray} perturbation theory based on plane waves", journal = j-IJQC, volume = "82", number = "3", pages = "138--142", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<138::AID-QUA1028>3.0.CO;2-9", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:38 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004283/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77004283/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004283&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Soscun:2001:ABA, author = "Humberto Sosc{\'u}n and Olga Castellano and Javier Hern{\'a}ndez and Alan Hinchliffe", title = "Acidity of the {Br{\"o}nsted} acid sites of zeolites", journal = j-IJQC, volume = "82", number = "3", pages = "143--150", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<143::AID-QUA1014>3.0.CO;2-O", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:38 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004285/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/77004285/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004285&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cafiero:2001:AGS, author = "Mauricio Cafiero and Ludwik Adamowicz", title = "Analytical gradients for {Singer}'s multicenter $n$-electron explicitly correlated {Gaussians}", journal = j-IJQC, volume = "82", number = "4", pages = "151--159", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1034", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503195/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503195/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503195&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hussein:2001:CEP, author = "Wedad Hussein and Christopher G. Walker and Zenaida Peralta-Inga and Jane S. Murray", title = "Computed electrostatic potentials and average local ionization energies on the molecular surfaces of some tetracyclines", journal = j-IJQC, volume = "82", number = "4", pages = "160--169", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1031", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503193/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503193/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503193&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mendizabal:2001:PCB, author = "Fernando Mendizabal and Claudio Olea-Azar and Rodolfo Briones", title = "Phthalocyanoiron complex with bridged ligands. {Electronic} structure of monomers and polymers", journal = j-IJQC, volume = "82", number = "4", pages = "170--181", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1037", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503191/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503191/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503191&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Larin:2001:QCC, author = "A. V. Larin and D. P. Vercauteren", title = "Quadrupole coupling constants {C$_{QQ}$} for $^2${H}, $^{27}${Al}, and $^{17}${O} atoms calculated at the periodic {Hartree--Fock} level for understanding the geometry of {H}-form aluminosilicates", journal = j-IJQC, volume = "82", number = "4", pages = "182--192", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1038", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503196/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503196/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503196&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kryachko:2001:PDB, author = "Eugene S. Kryachko and Sergey N. Volkov", title = "Preopening of the {DNA} base pairs", journal = j-IJQC, volume = "82", number = "4", pages = "193--204", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1040", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503194/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503194/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503194&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Larsson:2001:BR, author = "Sven Larsson", title = "Book review", journal = j-IJQC, volume = "82", number = "4", pages = "205--206", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1032", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503192/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503192/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503192&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Karlsson:2001:BR, author = "Erik B. Karlsson", title = "Book review", journal = j-IJQC, volume = "82", number = "4", pages = "207--208", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1033", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 11:48:39 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503190/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/78503190/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503190&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Avery:2001:MSP, author = "John Avery and Rune Shim", title = "Molecular {Sturmians}. {Part} 1", journal = j-IJQC, volume = "83", number = "1", pages = "1--10", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1036", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:24 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502656/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/79502656/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502656&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mondal:2001:QHL, author = "Chandan Kumar Mondal and S. P. Bhattacharyya", title = "Quantum hysteresis loops in coupled two-dimensional microscopic systems: {Loop} area and energy dissipation", journal = j-IJQC, volume = "83", number = "1", pages = "11--21", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1046", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:24 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502658/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/79502658/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502658&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Okuno:2001:EKE, author = "Yoshishige Okuno", title = "Expressing kinetic-energy for vibration-rotation motions in general rotating systems of axes and introducing quasirectilinear vibrational coordinates to simplify {Hamiltonian} forms", journal = j-IJQC, volume = "83", number = "1", pages = "22--29", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1052", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:24 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502659/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/79502659/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502659&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shen:2001:QCS, author = "Ling-Ling Shen and Xiao-Dong Zhang and Qi-Yuan Zhang", title = "Quantum chemistry study of proteins in bacterial photosynthetic reaction center", journal = j-IJQC, volume = "83", number = "1", pages = "30--40", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1039", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:24 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502657/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/79502657/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502657&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2001:DCC, author = "Zhong-Zhou Chen and Bo Tan and Yan-Mei Li and Yu-Fen Zhao", title = "Differentiation of {$ \alpha $-COOH} from {$ \beta $-COOH} in aspartic acids by {N}-phosphorylation", journal = j-IJQC, volume = "83", number = "1", pages = "41--51", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1041", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:24 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502660/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/79502660/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502660&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Meng:2001:LGM, author = "Qingtian Meng and Xizhang Yi and Daren Guan and Shiliang Ding", title = "A {Lie} group method for molecular rovibrational spectra via the broken symmetry of {$ U^{(r)}(2) \otimes U^{(v)}(4) $}", journal = j-IJQC, volume = "83", number = "2", pages = "53--59", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1057", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002392/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002392/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002392&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2001:EMP, author = "Guangju Chen and Ruozhuang Liu and I. Silaghi-Dumitrescu and G. Espinosa-Perez and A. Zentella-Dehesa and F. Lara-Ochoa", title = "Electronic and magnetic properties of (tetrakis(2-pyridylmethyl)-ethylenediamine)iron({II}) perchlorate. {A} comparison of different computational methods", journal = j-IJQC, volume = "83", number = "2", pages = "60--69", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1058", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002390/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002390/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002390&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Larin:2001:CCA, author = "A. V. Larin and D. P. Vercauteren", title = "Cumulative coordinates for approximations of high-order atomic multipole moments in aluminosilicate and aluminophosphate sieves", journal = j-IJQC, volume = "83", number = "2", pages = "70--85", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1051", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002389/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002389/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002389&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bokes:2001:ECE, author = "P. Bokes and I. {\v{S}}tich and L. Mitas", title = "Electron correlation effects in ionic hydrogen clusters", journal = j-IJQC, volume = "83", number = "2", pages = "86--95", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1061", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002391/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002391/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002391&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Politzer:2001:I, author = "Peter Politzer and William L. Jorgensen and Jane S. Murray", title = "Introduction", journal = j-IJQC, volume = "83", number = "3-4", pages = "97--97", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1200", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002582/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002582/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002582&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "83", number = "3-4", pages = "98--103", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1201", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002585/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002585/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002585&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Neese:2001:CIC, author = "Frank Neese", title = "Configuration interaction calculation of electronic $g$ tensors in transition metal complexes", journal = j-IJQC, volume = "83", number = "3-4", pages = "104--114", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1202", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002590/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002590/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002590&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gonzalez:2001:CMS, author = "Oscar Galvez Gonzalez and Jane S. Murray and Zenaida Peralta-Inga and Peter Politzer", title = "Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: {Relationships} to anti-{HIV-1} activities", journal = j-IJQC, volume = "83", number = "3-4", pages = "115--121", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1203", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002594/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002594/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002594&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wade:2001:PIP, author = "R. C. Wade and R. R. Gabdoulline and F. {De Rienzo}", title = "Protein interaction property similarity analysis", journal = j-IJQC, volume = "83", number = "3-4", pages = "122--127", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1204", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002581/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002581/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002581&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alagona:2001:IMC, author = "Giuliano Alagona and Caterina Ghio and Susanna Monti", title = "Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution", journal = j-IJQC, volume = "83", number = "3-4", pages = "128--142", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1205", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002586/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002586/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002586&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bartolotti:2001:QMS, author = "L. J. Bartolotti and L. G. Pedersen and T. J. Meyer", title = "Quantum mechanical study of the oxidation pathway of the oxygen-evolving catalyst, [(bpy)$_2$ {(H$_2$O)Ru$^{III}$-O-Ru$^{III}$ (H$_2$O)(bpy)$_2$}]$^{+4}$", journal = j-IJQC, volume = "83", number = "3-4", pages = "143--149", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1206", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002591/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002591/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002591&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Deerfield:2001:MPZ, author = "David W. {Deerfield II} and Charles W. {Carter, Jr.} and Lee G. Pedersen", title = "Models for protein-zinc ion binding sites. {II}. {The} catalytic sites", journal = j-IJQC, volume = "83", number = "3-4", pages = "150--165", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1207", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002601/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002601/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002601&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tieleman:2001:MDS, author = "D. P. Tieleman and M. S. P. Sansom", title = "Molecular dynamics simulations of antimicrobial peptides: {From} membrane binding to trans-membrane channels", journal = j-IJQC, volume = "83", number = "3-4", pages = "166--179", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1208", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002583/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002583/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002583&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Grembecka:2001:EMI, author = "J. Grembecka and P. K{\k{e}}dzierski and W. A. Sokalski and J. Leszczy{\'n}ski", title = "Electrostatic models of inhibitory activity", journal = j-IJQC, volume = "83", number = "3-4", pages = "180--192", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1209", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002587/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002587/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002587&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hassan:2001:GSC, author = "Sergio A. Hassan and Ernest L. Mehler", title = "A general screened {Coulomb} potential based implicit solvent model: {Calculation} of secondary structure of small peptides", journal = j-IJQC, volume = "83", number = "3-4", pages = "193--202", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1210", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002595/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002595/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002595&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Podolyan:2001:IPH, author = "Yevgeniy Podolyan and Yury V. Rubin and Jerzy Leszczy{\'n}ski", title = "An ab initio post-{Hartree--Fock} study of vibrational infrared spectra of 5-azacytosine and cytosine", journal = j-IJQC, volume = "83", number = "3-4", pages = "203--212", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1211", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002592/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002592/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002592&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hill:2001:SPC, author = "Glake Hill and Robert W. Gora and Szczepan Roszak and Jerzy Leszczy{\'n}ski", title = "The structures and properties of {\em cis\/}- and {\em trans\/}-{MeCl}$_2$ ({NH}$_3$)$_2$, {Me} $=$ {Pd} and {Pt} complexes, in ground and excited states", journal = j-IJQC, volume = "83", number = "3-4", pages = "213--219", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1212", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002588/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002588/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002588&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wang:2001:BSF, author = "Yan-Ni Wang and Leif A. Eriksson", title = "{B3LYP} studies of the formation of neutral tyrosyl radical {Y$_z^\cdot $} and regeneration of neutral tyrosine {Y$_z$} in {PSII}", journal = j-IJQC, volume = "83", number = "3-4", pages = "220--229", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1213", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002584/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002584/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002584&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bredenberg:2001:MZS, author = "Johan Bredenberg and Lennart Nilsson", title = "Modeling zinc sulfhydryl bonds in zinc fingers", journal = j-IJQC, volume = "83", number = "3-4", pages = "230--244", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1214", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002596/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002596/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002596&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Murray:2001:CCN, author = "Jane S. Murray and Zenaida Peralta-Inga and Peter Politzer and Kaushalya Ekanayake and Pierre LeBreton", title = "Computational characterization of nucleotide bases: {Molecular} surface electrostatic potentials and local ionization energies, and local polarization energies", journal = j-IJQC, volume = "83", number = "3-4", pages = "245--254", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1215", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002593/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002593/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002593&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Boudreaux:2001:MOS, author = "Edward A. Boudreaux", title = "Molecular orbital studies relating to potential anticancer activity of {\em cis\/}-platinum ammines", journal = j-IJQC, volume = "83", number = "3-4", pages = "255--258", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1216", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:25 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002589/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/80002589/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002589&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fan:2001:ASP, author = "Peng-Dong Fan", title = "Algebraic solutions for point groups: {The} octahedral group for the group chain {$ O \supset T \supset C_3 $}", journal = j-IJQC, volume = "83", number = "5", pages = "259--270", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1079", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002391/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81002391/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002391&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Cruz:2001:CMI, author = "S. A. Cruz and J. Soullard", title = "Calculation of molecular integrals for systems confined by hard spherical walls: {Use} of the single-center expansion of floating spherical {Gaussians}", journal = j-IJQC, volume = "83", number = "5", pages = "271--278", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1053", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002392/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81002392/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002392&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Xu:2001:NDV, author = "Z. R. Xu and A. J. C. Varandas", title = "Nuclear dynamics in the vicinity of a crossing seam: {Vibrational} spectrum of {HD$_2$} revisited", journal = j-IJQC, volume = "83", number = "5", pages = "279--285", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1055", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002389/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81002389/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002389&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2001:SEA, author = "An Yong Li and Mu Zhen Liao", title = "Symmetrization of eigenfunctions of angular momentum in point groups", journal = j-IJQC, volume = "83", number = "5", pages = "286--302", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1059", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002390/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81002390/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002390&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liu:2001:NST, author = "Xue-Shen Liu and Li-Wei Su and Xiao-Yan Liu and Pei-Zhu Ding", title = "Numerical solution of a two-dimensional time-independent {Schr{\"o}dinger} equation by using symplectic schemes", journal = j-IJQC, volume = "83", number = "5", pages = "303--309", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1063", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002393/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81002393/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002393&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhuo:2001:RPE, author = "Shuping Zhuo and Jichong Wei and Changsheng Shen and Guanzhi Ju", title = "Rules on pair electron correlation in {MOH} ({M} $=$ {H}, {Li}, {Na})", journal = j-IJQC, volume = "83", number = "6", pages = "311--317", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1064", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81502111/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81502111/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81502111&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liao:2001:DFS, author = "Hsin-Yi Liao and Ming-Der Su and Wen-Sheng Chung and San-Yan Chu", title = "Density functional study of the relative reactivity in the concerted 1,3-dipolar cycloaddition of nitrile ylide to disubstituted ethylenes", journal = j-IJQC, volume = "83", number = "6", pages = "318--323", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1062", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501977/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81501977/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501977&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kohout:2001:ONA, author = "M. Kohout", title = "Occupation numbers for atomic shells in direct space bounded by the maxima of the one-electron potential", journal = j-IJQC, volume = "83", number = "6", pages = "324--331", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1071", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501978/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81501978/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501978&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2001:TSI, author = "P. C. Chen and S. C. Chen", title = "Theoretical study of the internal rotational barriers in nitrobenzene, 2-nitrotoluene, 2-nitrophenol, and 2-nitroaniline", journal = j-IJQC, volume = "83", number = "6", pages = "332--337", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1069", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81502112/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81502112/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81502112&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Arno:2001:UTD, author = "Manuel Arn{\'o} and Luis R. Domingo", title = "Using theozymes for designing transition-state analogs for the intramolecular aldol reaction of$ \delta $-diketones", journal = j-IJQC, volume = "83", number = "6", pages = "338--347", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1070", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501979/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81501979/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501979&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Linderberg:2001:BR, author = "Jan Linderberg", title = "Book review", journal = j-IJQC, volume = "83", number = "6", pages = "348--348", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1012", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501980/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/81501980/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501980&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:P, author = "Anonymous", title = "Preface", journal = j-IJQC, volume = "84", number = "1", pages = "1--1", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1300", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002435/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002435/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002435&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Janezic:2001:SMD, author = "Du{\v{s}}anka Jane{\v{z}}i{\v{c}} and Matej Praprotnik", title = "Symplectic molecular dynamics integration using normal mode analysis", journal = j-IJQC, volume = "84", number = "1", pages = "2--12", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1301", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002436/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002436/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002436&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Stambuk:2001:NCA, author = "Nikola {\v{S}}tambuk and Pa{\v{s}}ko Konjevoda", title = "New computational algorithm for the prediction of protein folding types", journal = j-IJQC, volume = "84", number = "1", pages = "13--22", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1302", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002437/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002437/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002437&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Trobec:2001:IEM, author = "R. Trobec and M. {\v{S}}terk and M. Praprotnik and D. Jane{\v{z}}i{\v{c}}", title = "Implementation and evaluation of {MPI}-based parallel {MD} program", journal = j-IJQC, volume = "84", number = "1", pages = "23--31", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1303", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002438/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002438/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002438&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Balint:2001:NAC, author = "Imre B{\'a}lint and Gergely Dezs and Iv{\'a}n Gy{\'e}m{\'a}nt", title = "A novel approach for calculating correlation energy based on the two-electron density matrix formalism", journal = j-IJQC, volume = "84", number = "1", pages = "32--38", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1304", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002439/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002439/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002439&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tokmachev:2001:PES, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff", title = "Potential energy surfaces in hybrid quantum mechanical\slash molecular mechanical methods", journal = j-IJQC, volume = "84", number = "1", pages = "39--47", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1305", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002440/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002440/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002440&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Boyukata:2001:DDN, author = "M. B{\"o}y{\"u}kata and Z. B. G{\"u}ven{\c{c}} and B. Jackson and J. Jellinek", title = "Dynamics of the {D$_2$} + {Ni(100)} collision system: {Analysis} of the reactive and inelastic channels", journal = j-IJQC, volume = "84", number = "1", pages = "48--57", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1306", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002441/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002441/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002441&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tielens:2001:HCP, author = "Frederik Tielens and Paul Geerlings", title = "{Henry} constants predicted using multipole expansion for the interaction energies", journal = j-IJQC, volume = "84", number = "1", pages = "58--69", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1307", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502270/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502270/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502270&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Velasco:2001:RET, author = "A. M. Velasco and E. Bustos and I. Mart{\'\i}n and C. Lav{\'\i}n", title = "{Rydberg} electron transitions of the atmospherically important molecule {N$_2$O}", journal = j-IJQC, volume = "84", number = "1", pages = "70--77", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1308", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002442/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002442/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002442&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Valdes:2001:HLI, author = "H. Vald{\'e}s and V. M. Ray{\'o}n and J. A. Sordo", title = "High-level ab initio predictions of {CO$_2$ N$_2$ O} structure", journal = j-IJQC, volume = "84", number = "1", pages = "78--85", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1309", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002443/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002443/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002443&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Goller:2001:MSR, author = "Andreas G{\"o}ller and E. Klemm and D. A. M. Egbe", title = "Model systems for rod-like polyheteroarylethynylenes", journal = j-IJQC, volume = "84", number = "1", pages = "86--98", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1310", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002444/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002444/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002444&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tokmachev:2001:EHA, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff and I. A. Misurkin", title = "Effective {Hamiltonian} approach to catalytic activity of transition metal complexes", journal = j-IJQC, volume = "84", number = "1", pages = "99--109", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1311", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002445/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002445/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002445&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Demuth:2001:AWM, author = "Th. Demuth and L. Benco and J. Hafner and H. Toulhoat", title = "Adsorption of water in mordenite --- {An} ab initio study", journal = j-IJQC, volume = "84", number = "1", pages = "110--116", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1312", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002446/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002446/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002446&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Koziol:2001:NNM, author = "J. Kozio{\l}", title = "Neural network modeling of physical properties of chemical compounds", journal = j-IJQC, volume = "84", number = "1", pages = "117--126", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1313", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002447/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002447/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002447&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Largo:2001:TSC, author = "Antonio Largo and Alvaro Cimas and Pilar Redondo and Carmen Barrientos", title = "Theoretical study of {C$_n$Cl}, {C$_n$Cl$^+$}, {C$_n$Cl$^-$} $ (n = 1 {\rm - -}7)$ clusters", journal = j-IJQC, volume = "84", number = "1", pages = "127--135", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1314", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002448/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002448/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002448&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Laszlo:2001:TSF, author = "Istv{\'a}n L{\'a}szl{\'o} and Andr{\'e} Rassat", title = "Toroidal and spherical fullerene-like molecules with only pentagonal and heptagonal faces", journal = j-IJQC, volume = "84", number = "1", pages = "136--139", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1315", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002449/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002449/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002449&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liebman:2001:DBP, author = "Joel F. Liebman and Ivan {\v{C}}ernu{\v{s}}{\'a}k and Andrea Mikov{\'a}", title = "Dicoordinate boron and phosphorus. {HBCN$^-$} and {HPCN$^-$} case study", journal = j-IJQC, volume = "84", number = "1", pages = "140--148", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1316", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:26 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002450/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002450/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002450&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Parusel:2001:IAC, author = "Andreas B. J. Parusel and Gottfried K{\"o}hler", title = "Influence of the alkyl chain length on the excited-state properties of 4-dialkyl-benzonitriles. {A} theoretical {DFT\slash MRCI} study", journal = j-IJQC, volume = "84", number = "2", pages = "149--156", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1317", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502327/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502327/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502327&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pelikan:2001:ESP, author = "P. Pelik{\'a}n and M. Ko{\v{s}}uth and S. Biskupi{\v{c}} and J. Noga and M. Straka and A. Zajac and P. Ba{\v{n}}ack{\'y}", title = "Electron structure of polysilanes. {Are} these polymers one-dimensional systems?", journal = j-IJQC, volume = "84", number = "2", pages = "157--168", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1318", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502332/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502332/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502332&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rodrigues:2001:MDP, author = "Pedro C. R. Rodrigues and Fernando M. S. Silva Fernandes", title = "Molecular dynamics of phase transitions in clusters of alkali halides", journal = j-IJQC, volume = "84", number = "2", pages = "169--180", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1319", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502338/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502338/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502338&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Serrano-Andres:2001:TSS, author = "Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Antonio Carlos Borin and Jonna St{\aa}lring", title = "Theoretical studies on the spectroscopy of the 7-azaindole monomer and dimer", journal = j-IJQC, volume = "84", number = "2", pages = "181--191", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1320", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502339/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502339/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502339&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Takahashi:2001:IFO, author = "Masae Takahashi and Tam{\'a}s Veszpr{\'e}mi and Mitsuo Kira", title = "Importance of frontier orbital interactions in addition reaction of water to disilene", journal = j-IJQC, volume = "84", number = "2", pages = "192--197", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1321", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502333/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502333/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502333&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Takahashi:2001:SEI, author = "Masae Takahashi and Kenkichi Sakamoto and Mitsuo Kira", title = "Substituent effects on inversion motion of 4-silatriafulvene derivatives: {An} ab initio {MO} study", journal = j-IJQC, volume = "84", number = "2", pages = "198--207", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1322", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502328/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502328/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502328&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Boyukata:2001:SRN, author = "M. B{\"o}y{\"u}kata and Z. B. G{\"u}ven{\c{c}} and S. {\"O}z{\c{c}}elik and P. Durmus and J. Jellinek", title = "Structure and reactivity of {Ni$_n$} $ (n = 7 {\rm - -}14, 19)$ clusters", journal = j-IJQC, volume = "84", number = "2", pages = "208--215", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1323", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502323/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502323/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502323&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lazar:2001:EHM, author = "Armand L{\'a}z{\'a}r and P{\'e}ter R. Surj{\'a}n and Magnus Paulsson and Sven Stafstr{\"o}m", title = "An effective hopping model for weakly interacting $ \pi $ systems: {Electronic} structure of stacked polyaromatic hydrocarbons", journal = j-IJQC, volume = "84", number = "2", pages = "216--225", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1324", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502340/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502340/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502340&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ford:2001:ICS, author = "Thomas A. Ford and Leslie Glasser", title = "Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and {van der Waals} dimers. {Part} 4. {The} acetonitrile dimer", journal = j-IJQC, volume = "84", number = "2", pages = "226--240", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1325", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502334/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502334/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502334&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Arenas:2001:NIT, author = "J. F. Arenas and J. I. Marcos and J. C. Otero and I. L. Toc{\'o}n and J. Soto", title = "Nitrenes as intermediates in the thermal decomposition of aliphatic azides", journal = j-IJQC, volume = "84", number = "2", pages = "241--248", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1326", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502329/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502329/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502329&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bohr:2001:QMP, author = "Jakob Bohr", title = "Quantum mode phonon forces between chain molecules", journal = j-IJQC, volume = "84", number = "2", pages = "249--252", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1327", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502324/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502324/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502324&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gondos:2001:CCE, author = "Gy. G{\"o}nd{\"o}s and I. P{\'a}link{\'o}", title = "Combined computational and experimental investigations on the diastereoselective hydrogenation of steroids by chiral oxazaborolidine", journal = j-IJQC, volume = "84", number = "2", pages = "253--258", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1328", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502341/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502341/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502341&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Janvier:2001:SSS, author = "P. Janvier and J.-Y. {Le Questel} and B. Illien and S. Suresh and E. Blart and J.-P. Quintard and F. Odobel", title = "Semiempirical and spectroscopic study of a novel porphyrin dyad", journal = j-IJQC, volume = "84", number = "2", pages = "259--263", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1329", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502335/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502335/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502335&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Marino:2001:GPA, author = "T. Marino and N. Russo and E. Tocci and M. Toscano", title = "Gas-phase acidity of proline from density functional computations", journal = j-IJQC, volume = "84", number = "2", pages = "264--268", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1330", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502325/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502325/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502325&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Palinko:2001:SMP, author = "I. P{\'a}link{\'o} and T. K{\"o}rtv{\'e}lyesi", title = "Structural motifs in $ \alpha $-pyridyl- and $ \alpha $-furylcinnamic acid assemblies --- {A} molecular modeling study", journal = j-IJQC, volume = "84", number = "2", pages = "269--275", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1331", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502330/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502330/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502330&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Varnai:2001:DFS, author = "P{\'e}ter V{\'a}rnai and W. Graham Richards", title = "A density functional study of the interconversion of carbonyls and alcohols in solution: {Comparison} of reaction mechanisms involving {NADPH}, histidine, and tyrosine", journal = j-IJQC, volume = "84", number = "2", pages = "276--281", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1332", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502336/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502336/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502336&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nowak:2001:CSR, author = "Gra{\.z}yna Nowak", title = "Common-sense reasoning cast over {D-U} model in simulation of chemical reactions", journal = j-IJQC, volume = "84", number = "2", pages = "282--289", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1333", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502342/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502342/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502342&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Schay:2001:PML, author = "Gusztav Schay and Rita Galantai and Monique Laberge and Judit Fidy", title = "Protein matrix local fluctuations and substrate binding in {HRPC}: {A} proposed dynamic electrostatic sampling method", journal = j-IJQC, volume = "84", number = "2", pages = "290--301", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1334", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502326/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502326/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502326&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Grembecka:2001:QCA, author = "J. Grembecka and W. A. Sokalski and P. Kafarski", title = "Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase", journal = j-IJQC, volume = "84", number = "2", pages = "302--310", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1335", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502331/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502331/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502331&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "84", number = "2", pages = "311--329", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1336", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:27 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502337/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502337/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502337&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Carbo-Dorca:2001:TCA, author = "R. Carb{\'o}-Dorca and J. Karwowski", title = "Theoretical and computational aspects of extended wave functions", journal = j-IJQC, volume = "84", number = "3", pages = "331--337", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1088", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002309/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83002309/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002309&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yamaguchi:2001:TDD, author = "Yoichi Yamaguchi and Yasunori Yokomichi and Shiyoshi Yokoyama and Shinro Mashiko", title = "Time-dependent density functional calculations of the {Q}-like bands of phenylene-linked free-base and zinc porphyrin dimers", journal = j-IJQC, volume = "84", number = "3", pages = "338--347", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1067", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502346/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502346/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502346&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohta:2001:CQE, author = "Y. Ohta and J. Maki and T. Yoshimoto and Y. Shigeta and H. Nagao and K. Nishikawa", title = "Calculation of quasiparticle energy of molecular systems by the {GW} method", journal = j-IJQC, volume = "84", number = "3", pages = "348--353", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1076", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002308/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83002308/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002308&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yoshimoto:2001:NBO, author = "T. Yoshimoto and Y. Ohta and J. Maki and Y. Shigeta and H. Nagao and K. Nishikawa", title = "Non-{Born--Oppenheimer} density functional theory for excited states by using {Green}'s function techniques", journal = j-IJQC, volume = "84", number = "3", pages = "354--362", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1078", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002311/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83002311/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002311&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yin:2001:PPT, author = "Hong-Ming Yin and Rui-Qin Zhang and Ben-Hui Yang and Ke-Li Han and Guo-Zhong He", title = "The properties and possible transformation path for {C$_{12}$B$_{24}$N$_{24}$}", journal = j-IJQC, volume = "84", number = "3", pages = "363--368", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1074", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502350/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502350/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502350&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yamanaka:2001:GSO, author = "S. Yamanaka and Y. Shigeta and Y. Ohta and D. Yamaki and H. Nagao and K. Yamaguchi", title = "Generalized spin orbital {GW} theory for spin-frustrated and spin-degenerate systems", journal = j-IJQC, volume = "84", number = "3", pages = "369--374", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1077", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002306/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83002306/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002306&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fartaria:2001:PBC, author = "Rui P. S. Fartaria and Fernando M. S. Silva Fernandes and Filomena F. M. Freitas and Pedro C. R. Rodrigues", title = "Phase behavior of {C$_{60}$} by computer simulation using ab-initio interaction potential", journal = j-IJQC, volume = "84", number = "3", pages = "375--387", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1081", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Jul 25 09:32:28 MDT 2001", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Fartaria:2002:EPB}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83502023/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83502023/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83502023&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Arimoto:2001:SAC, author = "Shigeru Arimoto and Mark Spivakovsky and Hiromu Ohno and Peter Zizler and Keith F. Taylor and Tokio Yamabe and Paul G. Mezey", title = "Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. {VI}", journal = j-IJQC, volume = "84", number = "4", pages = "389--400", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1075", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:34 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502938/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502938/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502938&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nagao:2001:TSQ, author = "Hidemi Nagao and Masayoshi Nakano and Kiyoshi Nishikawa and Kizashi Yamaguchi", title = "Theoretical study on quantum dynamics of {Bose} system interacting with photon field", journal = j-IJQC, volume = "84", number = "4", pages = "401--408", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1090", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:34 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004219/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004219/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004219&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Stefanov:2001:MPC, author = "V. E. Stefanov and A. A. Tulub", title = "Migration of protons in a chain of tyrosine residues", journal = j-IJQC, volume = "84", number = "4", pages = "409--415", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1072", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:34 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002307/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83002307/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002307&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{French:2001:QMD, author = "Alfred D. French and Glenn P. Johnson and Anne-Marie Kelterer and Michael K. Dowd and Christopher J. Cramer", title = "{QM\slash MM} distortion energies in di- and oligosaccharides complexed with proteins", journal = j-IJQC, volume = "84", number = "4", pages = "416--425", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1111", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 07:13:27 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{French:2002:EQM}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004547/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004547/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004547&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{El-Taher:2001:ISR, author = "S. El-Taher", title = "Ab initio study of reactions of hydroxyl radicals with chloro- and fluoro-substituted methanes", journal = j-IJQC, volume = "84", number = "4", pages = "426--440", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1082", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:34 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85005090/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85005090/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85005090&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rivail:2001:F, author = "Jean-Louis Rivail", title = "Foreword", journal = j-IJQC, volume = "84", number = "5", pages = "441--441", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1400", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008759/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008759/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008759&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "84", number = "5", pages = "442--466", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1401", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008760/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008760/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008760&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Billing:2001:RSW, author = "G. D. Billing", title = "Reactive scattering within a time-dependent discrete variable representation", journal = j-IJQC, volume = "84", number = "5", pages = "467--478", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1402", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003577/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003577/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003577&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gross:2001:PSMa, author = "A. Gross and K. V. Mikkelsen and W. R. Stockwell", title = "A phase-space method for arbitrary bimolecular gas-phase reactions: {Theoretical} description", journal = j-IJQC, volume = "84", number = "5", pages = "479--492", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1403", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83502021/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83502021/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83502021&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gross:2001:PSMb, author = "A. Gross and K. V. Mikkelsen and W. R. Stockwell", title = "A phase-space method for arbitrary bimolecular gas-phase reactions: {Application} to the {CH$_3$ CHO+HO} and {CH$_3$ OOH+HO} reactions", journal = j-IJQC, volume = "84", number = "5", pages = "493--512", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1404", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83502022/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83502022/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83502022&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jensen:2001:ACP, author = "Lasse Jensen and Per-Olof {\AA}strand and Kurt V. Mikkelsen", title = "An atomic capacitance-polarizability model for the calculation of molecular dipole moments and polarizabilities", journal = j-IJQC, volume = "84", number = "5", pages = "513--522", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1405", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003578/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003578/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003578&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nagy:2001:MAD, author = "Szilvia Nagy and J{\'a}nos Pipek", title = "Multiresolution analysis of density operators, electron density, and energy functionals", journal = j-IJQC, volume = "84", number = "5", pages = "523--529", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1406", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003579/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003579/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003579&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nakano:2001:QPI, author = "M. Nakano and K. Yamaguchi", title = "Quantum-phase and information-entropy dynamics of dimers interacting with a single-mode coherent field: {The} difference between one- and two-exciton models", journal = j-IJQC, volume = "84", number = "5", pages = "530--545", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1407", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84501973/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84501973/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84501973&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yamaki:2001:GSO, author = "D. Yamaki and Y. Shigeta and S. Yamanaka and H. Nagao and K. Yamaguchi", title = "Generalized spin orbital calculations of spin-frustrated molecules", journal = j-IJQC, volume = "84", number = "5", pages = "546--551", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1408", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502939/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502939/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502939&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lefebvre:2001:PRH, author = "R. Lefebvre and B. Stern", title = "Partial rates in the high-frequency regime of intense-field photoionization of hydrogen", journal = j-IJQC, volume = "84", number = "5", pages = "552--558", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1409", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502594/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502594/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502594&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chalmet:2001:QMC, author = "S. Chalmet and D. Rinaldi and M. F. Ruiz-L{\'o}pez", title = "A {QM/MM/continuum} model for computations in solution: {Comparison} with {QM\slash MM} molecular dynamics simulations", journal = j-IJQC, volume = "84", number = "5", pages = "559--564", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1410", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502593/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502593/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502593&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Curik:2001:CCS, author = "R. Curik and F. A. Gianturco and N. Sanna", title = "The close-coupling-single center-expansion {(CC-SCE)} model for electron scattering from polyatomic targets", journal = j-IJQC, volume = "84", number = "5", pages = "565--579", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1411", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004216/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004216/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004216&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Safouhi:2001:RPA, author = "Hassan Safouhi and Philip Hoggan", title = "Recent progress in the accurate and rapid evaluation of all {Coulomb} integrals over {Slater}-type orbitals", journal = j-IJQC, volume = "84", number = "5", pages = "580--591", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1412", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006929/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85006929/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006929&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kitagawa:2001:IHD, author = "Y. Kitagawa and T. Soda and Y. Shigeta and S. Yamanaka and Y. Yoshioka and K. Yamaguchi", title = "Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals", journal = j-IJQC, volume = "84", number = "5", pages = "592--600", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1413", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003605/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003605/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003605&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Shigeta:2001:ESC, author = "Y. Shigeta and H. Nagao and K. Yamaguchi", title = "Electronic structure calculation by {Monte Carlo} diagonalization method", journal = j-IJQC, volume = "84", number = "5", pages = "601--606", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1414", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003609/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003609/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003609&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Andre:2001:LCM, author = "Jean-Marie Andr{\'e} and Beno{\^\i}t Champagne and Eric A. Perp{\`e}te and Maxime Guillaume", title = "Linear, cyclic, and {M{\"o}bius} strip polyacenes: {The} influence of the topology on the size-dependent {HOMO-LUMO} energy gap", journal = j-IJQC, volume = "84", number = "6", pages = "607--616", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1415", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82502288/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82502288/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82502288&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bende:2001:BFD, author = "A. Bende and {\'A}. Vib{\'o}k and G. J. Hal{\'a}sz and S. Suhai", title = "{BSSE}-free description of the formamide dimers", journal = j-IJQC, volume = "84", number = "6", pages = "617--622", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1416", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003606/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003606/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003606&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bouhlel:2001:TIS, author = "O. Bouhlel and M. Zina and S. Boughdiri and B. Tangour", title = "Theoretical ab initio study of {NO} and {CO} depollution reaction catalyzed by copper", journal = j-IJQC, volume = "84", number = "6", pages = "623--629", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1417", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008259/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008259/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008259&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Galasso:2001:SMS, author = "V. Galasso and F. Benedetti and D. Jones and A. Modelli", title = "A study of the molecular structure and spectroscopic properties of polycyclic polyaza-compounds with diamond-lattice conformations", journal = j-IJQC, volume = "84", number = "6", pages = "630--641", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1418", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82502286/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82502286/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82502286&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mishra:2001:CDF, author = "Rama K. Mishra and Ying-Ting Lin and Shyi-Long Lee", title = "{C}$_{28}$ {(D$_2$)}: {Fullerene} growth mechanism", journal = j-IJQC, volume = "84", number = "6", pages = "642--648", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1419", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008258/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008258/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008258&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nakano:2001:TON, author = "M. Nakano and H. Fujita and M. Takahata and S. Kiribayashi and K. Yamaguchi", title = "Third-order nonlinear optical properties of dendritic molecular aggregates: {Effects} of fractal architecture", journal = j-IJQC, volume = "84", number = "6", pages = "649--659", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1420", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008257/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008257/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008257&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Redondo:2001:TSA, author = "Pilar Redondo and Antonio Largo and Flor Garc{\'\i}a and Carmen Barrientos", title = "Theoretical study of {AlC$_3^+$}", journal = j-IJQC, volume = "84", number = "6", pages = "660--669", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1421", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008256/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008256/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008256&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Yamanaka:2001:NSD, author = "S. Yamanaka and D. Yamaki and Y. Shigeta and H. Nagao and K. Yamaguchi", title = "Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems", journal = j-IJQC, volume = "84", number = "6", pages = "670--676", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1422", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502394/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502394/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502394&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhanpeisov:2001:SCR, author = "Nurbosyn U. Zhanpeisov and Shinya Higashimoto and Masakazu Anpo", title = "Selective catalytic reduction of nitric oxide with ammonia: {A} theoretical ab initio study", journal = j-IJQC, volume = "84", number = "6", pages = "677--685", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1423", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002452/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84002452/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002452&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nagao:2001:TSD, author = "Hidemi Nagao and Yasuhito Ohta and Takashi Yoshimoto and Hiroaki Saito and Jun Maki and Hiroyuki Kawabe and Koji Ohta and Kiyoshi Nishikawa", title = "Theoretical study on dependence of hyperpolarizability of one-dimensional ring system on the delocalization transition", journal = j-IJQC, volume = "84", number = "6", pages = "686--693", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1424", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502392/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502392/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502392&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lavin:2001:SPN, author = "C. Lav{\'\i}n and A. M. Velasco and I. Mart{\'\i}n", title = "Spectral properties of neutral selenium and tellurium. {A} relativistic treatment", journal = j-IJQC, volume = "84", number = "6", pages = "694--704", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1425", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82502287/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82502287/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82502287&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Almeida:2001:TSM, author = "A. L. Almeida and J. B. L. Martins and E. Longo and N. C. Furtado and C. A. Taft and J. R. Sambrano and W. A. {Lester, Jr.}", title = "Theoretical study of {MgO(001)} surfaces: {Pure}, doped with {Fe}, {Ca}, and {Al}, and with and without adsorbed water", journal = j-IJQC, volume = "84", number = "6", pages = "705--713", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1426", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003607/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003607/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003607&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bonacic-Koutecky:2001:TEU, author = "V. Bona{\v{c}}i{\'c}-Kouteck{\'y} and Michael Hartmann and Ji{\v{r}}{\'\i} Pittner and Huub van Dam", title = "Theoretical exploration of ultrafast spectroscopy of small clusters", journal = j-IJQC, volume = "84", number = "6", pages = "714--739", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1427", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502391/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502391/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502391&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alagona:2001:RMB, author = "Giuliano Alagona and Caterina Ghio", title = "Reaction mechanisms between methylamine and a few {Schiff} bases: {Ab} initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases {(SSAO)}", journal = j-IJQC, volume = "84", number = "6", pages = "740--749", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1428", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003608/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/82003608/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003608&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sivanesan:2001:SED, author = "D. Sivanesan and V. Subramanian and B. U. Nair", title = "Solvent effect on {DNA} base stacked dimers: {An} isodensity polarizable continuum model approach", journal = j-IJQC, volume = "84", number = "6", pages = "750--758", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1429", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502389/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502389/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502389&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Panin:2001:ASR, author = "A. I. Panin", title = "Approximate solution of the representability problem", journal = j-IJQC, volume = "85", number = "1", pages = "1--17", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1094", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004198/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004198/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004198&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pyykko:2001:NNS, author = "Pekka Pyykk{\"o}", title = "A note on nodal structures, partial screening, and periodic trends among alkali metals and alkaline earths", journal = j-IJQC, volume = "85", number = "1", pages = "18--21", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1096", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85009056/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85009056/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85009056&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Michelini:2001:DFS, author = "M. C. Michelini and R. Pis Diez and A. H. Jubert", title = "Density functional study of small {Ni$_n$} clusters, with $ n = 2 - 6, 8$, using the generalized gradient approximation", journal = j-IJQC, volume = "85", number = "1", pages = "22--33", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1080", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002310/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/83002310/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002310&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Isobe:2001:ETC, author = "H. Isobe and T. Soda and Y. Kitagawa and Y. Takano and T. Kawakami and Y. Yoshioka and K. Yamaguchi", title = "{EHF} theory of chemical reactions {V}. {Nature} of manganese-oxygen bonds by hybrid density functional theory {(DFT)} and coupled-cluster {(CC)} methods", journal = j-IJQC, volume = "85", number = "1", pages = "34--43", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1099", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004196/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004196/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004196&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sambrano:2001:TAT, author = "J. R. Sambrano and J. B. L. Martins and J. Andres and Elson Longo", title = "Theoretical analysis on {TiO$_2$ (110)}\slash {V} surface", journal = j-IJQC, volume = "85", number = "1", pages = "44--51", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1098", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004197/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004197/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004197&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Havenith:2001:MAS, author = "Remco W. A. Havenith and Joop H. van Lenthe and Leonardus W. Jenneskens", title = "{M{\"o}bius} aromaticity in small [$n$] {\em trans\/}-annulenes?", journal = j-IJQC, volume = "85", number = "1", pages = "52--60", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1089", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502595/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/84502595/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502595&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:E, author = "Anonymous", title = "Erratum", journal = j-IJQC, volume = "85", number = "1", pages = "61--61", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.2000", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510914/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85510914/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510914&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bochicchio:2001:EIT, author = "Roberto C. Bochicchio and Diego R. Alcoba", title = "On equilibrium intensive thermodynamic properties of composed $p$-particles in many-body systems", journal = j-IJQC, volume = "85", number = "2", pages = "63--71", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1091", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Bochicchio:2002:EEI}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510642/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85510642/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510642&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hagelberg:2001:PDH, author = "F. Hagelberg", title = "Pseudorotational dynamics of {H$_3^+$} and {Li$_3^+$}", journal = j-IJQC, volume = "85", number = "2", pages = "72--84", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1056", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011547/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011547/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011547&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fejes:2001:ISU, author = "Istv{\'a}n Fejes and Ferenc Billes", title = "Investigation of the structural units of germanium sulfide and selenide by quantum chemical methods", journal = j-IJQC, volume = "85", number = "2", pages = "85--91", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1097", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004526/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004526/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004526&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Feng:2001:TSC, author = "Shengyu Feng and Dacheng Feng", title = "Theoretical studies of cyclopropylsilylenes: {The} structures and stability of cyclopropylsilylene {C$_3$ H$_5$ SiH}", journal = j-IJQC, volume = "85", number = "2", pages = "92--99", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1068", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011808/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011808/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011808&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Barea:2001:ULB, author = "Guada Barea and Feliu Maseras and Agust{\'\i} Lled{\'o}s", title = "Unexpectedly large basis set effects on the binding of {O$_2$} to heme complexes", journal = j-IJQC, volume = "85", number = "2", pages = "100--108", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1095", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:35 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008794/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008794/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008794&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tokmachev:2001:IPW, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff and I. A. Misurkin", title = "Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approach", journal = j-IJQC, volume = "85", number = "3", pages = "109--117", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1060", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011802/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011802/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011802&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bendazzoli:2001:COE, author = "Gian Luigi Bendazzoli and Stefano Evangelisti and Thierry Leininger", title = "Convergence of the orbital expansion in a correlated system: {A} test study on positronium", journal = j-IJQC, volume = "85", number = "3", pages = "118--126", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1108", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510866/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85510866/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510866&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2001:TSR, author = "Xian-Yang Chen and Cheng-Xue Zhao and Yin Ping and Guan-Zhi Ju", title = "Theoretical study of reactions between {MH (M $=$ B, Al)} and the {H$_2$S} molecule", journal = j-IJQC, volume = "85", number = "3", pages = "127--135", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1180", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85511290/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85511290/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85511290&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hara:2001:CTR, author = "Toshiki Hara and Susumu Narita and Sukeyuki Kumei and Tai-ichi Shibuya", title = "Complete {TDA} and {RPA Calculations} on the {Electronic Transitions} of {Fullerene-C$_{60}$} in the {CNDO/S} and {INDO/S Approximations}", journal = j-IJQC, volume = "85", number = "3", pages = "136--161", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.6000", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011599/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011599/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011599&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lacaze-Dufour:2001:DFS, author = "Corinne Lacaze-Dufour and Tzonka Mineva and Nino Russo", title = "Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer", journal = j-IJQC, volume = "85", number = "3", pages = "162--170", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1083", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510947/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85510947/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510947&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ohrn:2001:Ia, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "85", number = "4--5", pages = "171--171", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10021", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2001", } @Article{Anonymous:2001:LPd, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "85", number = "4--5", pages = "172--195", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1551", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2001", } @Article{Coleman:2001:RDM, author = "A. John Coleman", title = "Reduced density matrices --- {Then} and now", journal = j-IJQC, volume = "85", number = "4--5", pages = "196--203", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1537", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2001", } @Article{Yamaki:2001:ADT, author = "D. Yamaki and H. Nagao and K. Yamaguchi", title = "Analysis of difference two-electron density matrix between two states of magnetic molecules", journal = j-IJQC, volume = "85", number = "4--5", pages = "204--213", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10014", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2001", } @Article{Valdemoro:2001:IBH, author = "C. Valdemoro and D. R. Alcoba and L. M. Tel and E. P{\'e}rez-Romero", title = "Imposing bounds on the high-order reduced density matrices elements", journal = j-IJQC, volume = "85", number = "4--5", pages = "214--224", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1517", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2001", } @Article{Tommasini:2001:EDM, author = "M. Tommasini and V. Chernyak and S. Mukamel", title = "Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations", journal = j-IJQC, volume = "85", number = "4--5", pages = "225--238", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1528", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2001", } @Article{Morales-Guzman:2001:HFQ, author = "J. D. Morales-Guzm{\'a}n and J. Morales and J. J. Pe{\~n}a", title = "{Hamiltonian} factorization on the quantum phase space", journal = j-IJQC, volume = "85", number = "4--5", pages = "239--243", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1521", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2001", } @Article{Pena:2001:SQP, author = "J. J. Pe{\~n}a and G. Ovando and D. Morales-Guzm{\'a}n and J. Morales", title = "Solvable quartic potentials and their isospectral partners", journal = j-IJQC, volume = "85", number = "4--5", pages = "244--250", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10042", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Winkler:2001:OPG, author = "Peter Winkler and Song-Tao Dai", title = "The one-particle {Green} function --- revisited", journal = j-IJQC, volume = "85", number = "4--5", pages = "251--257", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1529", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Thakkar:2001:FLC, author = "Ajit J. Thakkar and Bhawani S. Sharma", title = "A fresh look at the computation of spherically averaged electron momentum densities for wave functions built from {Gaussian}-type functions", journal = j-IJQC, volume = "85", number = "4--5", pages = "258--262", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1520", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2001", } @Article{Brook:2001:SHF, author = "R. Glenn Brook and Paul E. Oppenheimer and Charles A. Weatherford and Ioana Banicescu and Jianping Zhu", title = "Solving the hydrodynamic formulation of quantum mechanics: {A} parallel {MLS} method", journal = j-IJQC, volume = "85", number = "4--5", pages = "263--271", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1509", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2001", } @Article{Ohsaku:2001:QSM, author = "Tadafumi Ohsaku and Kizashi Yamaguchi", title = "{QED}-{SCF}, {MCSCF}, and coupled-cluster methods in quantum chemistry", journal = j-IJQC, volume = "85", number = "4--5", pages = "272--280", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10017", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2001", } @Article{Gdanitz:2001:NVM, author = "Robert J. Gdanitz", title = "A new version of the multireference averaged coupled-pair functional {(MR-ACPF-2)}", journal = j-IJQC, volume = "85", number = "4--5", pages = "281--300", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10019", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Fuks:2001:VIC, author = "David Fuks and Simon Dorfman", title = "Vacancy interactions in cluster expansion formalism", journal = j-IJQC, volume = "85", number = "4--5", pages = "301--306", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1532", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Sep 2001", } @Article{Shi:2001:QCL, author = "Qicun Shi and Sabre Kais", title = "Quantum criticality at the large-dimensional limit: {Three}-body {Coulomb} systems", journal = j-IJQC, volume = "85", number = "4--5", pages = "307--314", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1542", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2001", } @Article{Baer:2001:QIN, author = "Michael Baer and Alexander M. Mebel", title = "Quantization of the ab initio nonadiabatic coupling matrix: {The C$_2$H} molecule as a case study", journal = j-IJQC, volume = "85", number = "4--5", pages = "315--326", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1534", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Aug 2001", } @Article{Klein:2001:MMR, author = "D. J. Klein and N. H. March", title = "Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexes", journal = j-IJQC, volume = "85", number = "4--5", pages = "327--344", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1544", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Martin:2001:PPN, author = "I. Mart{\'\i}n and A. M. Velasco and C. Lav{\'\i}n and E. Olalla and E. Bustos", title = "Photoabsorption processes in nitrous oxide and formaldehyde", journal = j-IJQC, volume = "85", number = "4--5", pages = "345--353", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1510", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{Fuks:2001:SMD, author = "David Fuks and Simon Dorfman and Kleber C. Mundim and Donald E. Ellis", title = "Stochastic molecular dynamics in simulations of metalloid impurities in metals", journal = j-IJQC, volume = "85", number = "4--5", pages = "354--367", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1533", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2001", } @Article{Aquilanti:2001:TEN, author = "V. Aquilanti and S. Cavalli and D. {De Fazio} and A. Volpi", title = "Theory of electronically nonadiabatic reactions: {Rotational}, {Coriolis}, spin--orbit couplings and the hyperquantization algorithm", journal = j-IJQC, volume = "85", number = "4--5", pages = "368--381", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1527", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{Saha:2001:RIO, author = "Bidhan C. Saha and Anil Kumar", title = "Role of initial orbital alignment in {H$^+$ + K($ 4 p$)} collisions at low energies", journal = j-IJQC, volume = "85", number = "4--5", pages = "382--391", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1536", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2001", } @Article{Larsson:2001:PSW, author = "B. Larsson and T. Levitina and E. J. Br{\"a}ndas", title = "On prolate spheroidal wave functions for signal processing", journal = j-IJQC, volume = "85", number = "4--5", pages = "392--397", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1515", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{Potz:2001:QCC, author = "Walter P{\"o}tz", title = "Quantum coherent control of {Coulomb} enhancement by two-color pulseshaping", journal = j-IJQC, volume = "85", number = "4--5", pages = "398--404", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1514", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2001", } @Article{Nesbet:2001:CIE, author = "R. K. Nesbet", title = "Can an independent-electron model be exact for an {N}-electron system?", journal = j-IJQC, volume = "85", number = "4--5", pages = "405--410", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1541", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Shigeta:2001:EPC, author = "Y. Shigeta and A. M. Ferreira and V. G. Zakrzewski and J. V. Ortiz", title = "Electron propagator calculations with {Kohn--Sham} reference states", journal = j-IJQC, volume = "85", number = "4--5", pages = "411--420", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1543", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{Yamanaka:2001:GSD, author = "S. Yamanaka and D. Yamaki and S. Kiribayashi and K. Yamaguchi", title = "Generalized spin density functional theory for noncollinear molecular magnetism {II} --- {Influence} of gradient correction and self-interaction correction", journal = j-IJQC, volume = "85", number = "4--5", pages = "421--431", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1507", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Sep 2001", } @Article{Katriel:2001:SDD, author = "Jacob Katriel and Federico Zahariev and Kieron Burke", title = "Symmetry and degeneracy in density functional theory", journal = j-IJQC, volume = "85", number = "4--5", pages = "432--435", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1526", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Aug 2001", } @Article{Slamet:2001:QDF, author = "Marlina Slamet and Viraht Sahni", title = "Quantal density functional theory of excited states: {Application} to an exactly solvable model", journal = j-IJQC, volume = "85", number = "4--5", pages = "436--448", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1519", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{deBoeij:2001:REO, author = "P. L. de Boeij and F. Kootstra and J. G. Snijders", title = "Relativistic effects in the optical response of {HgSe} by time-dependent density functionals theory", journal = j-IJQC, volume = "85", number = "4--5", pages = "449--454", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1516", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2001", } @Article{Porter:2001:AEL, author = "L. E. Porter", title = "Anomalous energy losses for light projectiles traversing a polyvinylformyl resin", journal = j-IJQC, volume = "85", number = "4--5", pages = "455--462", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1530", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2001", } @Article{Quinet:2001:SFG, author = "Olivier Quinet and Beno{\^\i}t Champagne", title = "Sum-frequency generation first hyperpolarizability from time-dependent {Hartree--Fock} method", journal = j-IJQC, volume = "85", number = "4--5", pages = "463--468", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1504", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2001", } @Article{Stavrev:2001:TSE, author = "K. K. Stavrev and S. Urahata and T. Herz and J. Han and D. Coucouvanis", title = "Theoretical study on the electronic structure and properties of synthetic {MoFe$_3$S$_3$} compounds", journal = j-IJQC, volume = "85", number = "4--5", pages = "469--474", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1538", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2001", } @Article{Giuffreda:2001:TSV, author = "M. G. Giuffreda and M. S. Deleuze and J.-P. Fran{\c{c}}ois and A. B. Trofimov", title = "Theoretical study of the vertical electron excitation of linear carbon clusters {C$_3$}, {C$_5$}, and {C$_7$}", journal = j-IJQC, volume = "85", number = "4--5", pages = "475--491", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1512", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2001", } @Article{Johnson:2001:MPS, author = "William T. G. Johnson and Michael B. Sullivan and Christopher J. Cramer", title = "meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes", journal = j-IJQC, volume = "85", number = "4--5", pages = "492--508", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1518", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Boudreaux:2001:SMC, author = "Edward A. Boudreaux and Eric Baxter", title = "{SCMEH--MO} calculations on {Cr$_2$} and {Mo$_2$} molecules", journal = j-IJQC, volume = "85", number = "4--5", pages = "509--513", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1539", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2001", } @Article{Atticks:2001:TCO, author = "Karissa Atticks and Robert K. Bohn and H. Harvey Michels", title = "Three conformers observed and characterized in 1-hexyne", journal = j-IJQC, volume = "85", number = "4--5", pages = "514--519", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1531", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2001", } @Article{Shillady:2001:ECS, author = "Donald D. Shillady and John Craig and Sarah Rutan", title = "Explicitly correlated {SCF} study of small hydrides", journal = j-IJQC, volume = "85", number = "4--5", pages = "520--528", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1511", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2001", } @Article{deAlencastro:2001:SIS, author = "Ricardo {Bicca de Alencastro} and Joaquim Delphino {Da Motta Neto}", title = "Semiempirical {INDO/S} study on the solvatochromism of merocyanine dyes", journal = j-IJQC, volume = "85", number = "4--5", pages = "529--538", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10013", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Sep 2001", } @Article{Jacquemin:2001:LRE, author = "Denis Jacquemin and Beno{\^\i}t Champagne", title = "Long-range effects in optimizing the geometry of stereoregular {polymers} --- {IV}: {Explicit} determination of the helical angle", journal = j-IJQC, volume = "85", number = "4--5", pages = "539--545", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1503", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2001", } @Article{Cruz:2001:RPD, author = "J. Cruz and L. M. R. Mart{\'\i}nez-Aguilera and R. Salcedo and M. Castro", title = "Reactivity properties of derivatives of 2-imidazoline: an ab initio {DFT} study", journal = j-IJQC, volume = "85", number = "4--5", pages = "546--556", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10018", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2001", } @Article{Kwasniewski:2001:TEU, author = "S. P. Kwasniewski and J. P. Fran{\c{c}}ois and M. S. Deleuze", title = "Temperature effects on the {UV--Vis} electronic spectrum of {\em trans\/}-stilbene", journal = j-IJQC, volume = "85", number = "4--5", pages = "557--568", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10016", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Sep 2001", } @Article{Gross:2001:SEP, author = "Kevin C. Gross and Paul G. Seybold", title = "Substituent effects on the physical properties and {pK$_a$} of phenol", journal = j-IJQC, volume = "85", number = "4--5", pages = "569--579", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1525", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2001", } @Article{Mainardi:2001:SSB, author = "Daniela S. Mainardi and Perla B. Balbuena", title = "Surface segregation in bimetallic nanoclusters: {Geometric} and thermodynamic effects", journal = j-IJQC, volume = "85", number = "4--5", pages = "580--591", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1524", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{Bader:2001:PAC, author = "Richard F. W. Bader and Ch{\'e}rif F. Matta", title = "Properties of atoms in crystals: {Dielectric} polarization", journal = j-IJQC, volume = "85", number = "4--5", pages = "592--607", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1540", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2001", } @Article{Nagao:2001:TSF, author = "Hidemi Nagao and Yasutaka Kitagawa and Takashi Kawakami and Takashi Yoshimoto and Hiroaki Saito and Kizashi Yamaguchi", title = "Theoretical studies on field-induced superconductivity in molecular crystals", journal = j-IJQC, volume = "85", number = "4--5", pages = "608--618", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1505", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2001", } @Article{Kawakami:2001:PMM, author = "Takashi Kawakami and Yasutaka Kitagawa and Fumitake Matsuoka and Yoshifumi Yamashita and Hiroshi Isobe and Hidemi Nagao and Kizashi Yamaguchi", title = "Possibilities of molecular magnetic metals and high {T$_c$} superconductors in field effect transistor configurations", journal = j-IJQC, volume = "85", number = "4--5", pages = "619--635", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1506", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 16:07:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2001", } @Article{Ohrn:2001:Ib, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "85", number = "6", pages = "637--637", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10064", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515913/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515913/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515913&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2001:LPe, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "85", number = "6", pages = "638--661", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10065", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515912/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515912/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515912&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Molnar:2001:TAI, author = "Stephen P. Molnar and James W. King", title = "Theory and applications of the integrated molecular transform and the normalized molecular moment structure descriptors: {QSAR} and {QSPR} paradigms", journal = j-IJQC, volume = "85", number = "6", pages = "662--675", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1702", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85010144/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85010144/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85010144&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Politzer:2001:MSE, author = "Peter Politzer and Jane S. Murray and Zenaida Peralta-Inga", title = "Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems", journal = j-IJQC, volume = "85", number = "6", pages = "676--684", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1706", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006601/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85006601/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006601&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chateauneuf:2001:CSE, author = "Ginger M. Chateauneuf and Richard E. Brown and Bette Jo Brown", title = "Computational studies of electron-transfer processes in old yellow enzyme", journal = j-IJQC, volume = "85", number = "6", pages = "685--692", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1118", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85513172/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85513172/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85513172&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alexandrov:2001:CPS, author = "Vadim Alexandrov and Mark Gerstein", title = "Calculating populations of subcellular compartments using density matrix formalism", journal = j-IJQC, volume = "85", number = "6", pages = "693--696", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1704", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008594/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008594/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008594&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chun:2001:TMS, author = "Paul W. Chun", title = "Thermodynamic molecular switch in sequence-specific hydrophobic interactions", journal = j-IJQC, volume = "85", number = "6", pages = "697--712", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10015", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85513207/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85513207/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85513207&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guimaraes:2001:ERF, author = "Cristiano Ruch Werneck Guimar{\~a}es and Ricardo Bicca de Alencastro", title = "Evaluating the relative free energy of hydration of new thrombin inhibitor candidates using the finite difference thermodynamic integration {(FDTI)} method", journal = j-IJQC, volume = "85", number = "6", pages = "713--726", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1701", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008800/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008800/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008800&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liptak:2001:EDT, author = "Matthew D. Liptak and George C. Shields", title = "Experimentation with different thermodynamic cycles used for {$ p K_a $} calculations on carboxylic acids using complete basis set and {Gaussian}-$n$ models combined with {CPCM} continuum solvation methods", journal = j-IJQC, volume = "85", number = "6", pages = "727--741", month = "????", year = "2001", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1703", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85512108/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85512108/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85512108&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:PPI, author = "Anonymous", title = "Preface: Proceedings of the international conference on {``Electronic Structure: Predictions and Applications''}", journal = j-IJQC, volume = "86", number = "1", pages = "1--1", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10072", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511424/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86511424/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511424&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "86", number = "1", pages = "2--9", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10071", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510680/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510680/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510680&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lopez:2002:TSH, author = "Xabier Lopez and Darrin M. York and Annick Dejaegere and Martin Karplus", title = "Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and {RNase A}", journal = j-IJQC, volume = "86", number = "1", pages = "10--26", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1601", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008605/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008605/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008605&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Puente:2002:WLD, author = "Antonio Puente and Lloren{\c{c}} Serra", title = "{Wigner} localization and dynamics in two-electron semiconductor rings", journal = j-IJQC, volume = "86", number = "1", pages = "27--34", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1607", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008604/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008604/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008604&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Apell:2002:SDM, author = "S. Peter Apell and John R. Sabin and S. B. Trickey and J. Oddershede", title = "Shape-dependent molecular polarizabilities", journal = j-IJQC, volume = "86", number = "1", pages = "35--39", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1616", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011945/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011945/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011945&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Valderrama:2002:REE, author = "E. Valderrama and J. M. Ugalde", title = "Role of electron-electron coalescence density in density functional theory", journal = j-IJQC, volume = "86", number = "1", pages = "40--45", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1618", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514353/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85514353/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514353&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Errea:2002:SMO, author = "L. F. Errea and A. Mac{\'\i}as and L. M{\'e}ndez and A. Riera and B. Pons and I. Sevila", title = "Study of molecular orbitals in momentum space", journal = j-IJQC, volume = "86", number = "1", pages = "46--58", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1622", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514352/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85514352/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514352&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Martin:2002:TSR, author = "I. Mart{\'\i}n and A. M. Velasco and C. Lav{\'\i}n", title = "Theoretical study of the {Rydberg} spectra of chemically relevant isovalent radicals", journal = j-IJQC, volume = "86", number = "1", pages = "59--66", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1604", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511423/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86511423/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511423&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gonzalez-Moa:2002:ASP, author = "Mar{\'\i}a J. Gonz{\'a}lez-Moa and Carmen Ter{\'a}n and Ricardo A. Mosquera", title = "{AIM} study of pyrimidyl carbocyclic analogues of nucleosides based on cyclopentene rings", journal = j-IJQC, volume = "86", number = "1", pages = "67--78", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1606", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011559/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011559/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011559&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hernandez:2002:ICQ, author = "Mar{\'\i}a Luz Hern{\'a}ndez and Jos{\'e} Mar{\'\i}a Alvari{\~n}o and Antonio Lagan{\`a} and Marzio Rosi and Antonio Sgamellotti", title = "Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the {O($^1 D$) + HBr} system", journal = j-IJQC, volume = "86", number = "1", pages = "79--89", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1608", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510682/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510682/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510682&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Schonherr:2002:SQC, author = "T. Sch{\"o}nherr and R. Linder and U. Rosellen and V. Schmid", title = "Spectroscopic and quantum chemical study on electronic and geometric properties of free and embedded dithizone molecules", journal = j-IJQC, volume = "86", number = "1", pages = "90--99", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1609", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008596/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008596/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008596&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Carvajal:2002:LED, author = "Angels Carvajal and Xiang-Yang Liu and Pere Alemany and Juan J. Novoa and Santiago Alvarez", title = "Ligand effects and dimer formation in dicoordinated {copper(I)} complexes", journal = j-IJQC, volume = "86", number = "1", pages = "100--105", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1610", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008815/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008815/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008815&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ruiz:2002:MVC, author = "L. F. Ruiz and P. A. Hervieux and J. Hanssen and M. F. Politis and F. Mart{\'\i}n", title = "Molecular view of charge exchange in ion-{C$_{60}$} collisions", journal = j-IJQC, volume = "86", number = "1", pages = "106--113", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1611", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008595/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85008595/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008595&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Barrientos:2002:IPM, author = "Carmen Barrientos and Pilar Redondo and Antonio Largo", title = "Ionization and protonation of {MgC$_3$}: {A} theoretical study", journal = j-IJQC, volume = "86", number = "1", pages = "114--121", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1612", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515907/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515907/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515907&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alkorta:2002:TSS, author = "Ibon Alkorta and Isabel Rozas and Jose Elguero", title = "Theoretical study of the {Si-H} group as potential hydrogen bond donor", journal = j-IJQC, volume = "86", number = "1", pages = "122--129", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1613", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011544/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011544/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011544&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ijjaali:2002:HLI, author = "Fatima Ijjaali and Manuel Alcam{\'\i} and Otilia M{\'o} and Manuel Y{\'a}{\~n}ez", title = "High-level ab initio study of the {N$^+$ ($^3$P) + SH$_2$} reactions in the gas phase: {Role} of spin-forbidden pathways", journal = j-IJQC, volume = "86", number = "1", pages = "130--137", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1614", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011806/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011806/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011806&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Boutreau:2002:PIH, author = "Laurence Boutreau and Jeanine Tortajada and Alberto Luna and Manuel Alcam{\'\i} and Otilia M{\'o} and Manuel Y{\'a}{\~n}ez", title = "Perturbation of the intramolecular hydrogen bonds of glucose by {Cu$^+$} association", journal = j-IJQC, volume = "86", number = "1", pages = "138--144", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1615", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011805/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011805/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011805&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fernandez:2002:SNR, author = "J. Fern{\'a}ndez and F. Mart{\'\i}n", title = "In search of new resonance structures in dissociative photoionization of {H$_2$}", journal = j-IJQC, volume = "86", number = "2", pages = "145--150", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1617", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510681/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510681/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510681&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rincon:2002:ATE, author = "Luis Rinc{\'o}n and Rafael Almeida", title = "An analysis of the topology of the electron charge density and the reactant-product electronic structure variation along the intrinsic reaction coordinate", journal = j-IJQC, volume = "86", number = "2", pages = "151--166", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1619", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510858/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85510858/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510858&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Losada:2002:FMA, author = "J. C. Losada and R. M. Benito and F. J. Arranz and F. Borondo", title = "Frequency map analysis and scars in molecular vibrations", journal = j-IJQC, volume = "86", number = "2", pages = "167--174", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1620", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011804/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011804/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011804&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Seidel:2002:QMC, author = "L. Seidel and C. Gonz{\'a}lez-Giralda and R. M. Benito and F. Borondo", title = "Quantum manifestations of classical trajectories in molecular systems", journal = j-IJQC, volume = "86", number = "2", pages = "175--181", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1621", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011803/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011803/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011803&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Errea:2002:MTC, author = "L. F. Errea and A. Mac{\'\i}as and L. M{\'e}ndez and I. Rabad{\'a}n and A. Riera and P. Sanz", title = "Molecular treatment of charge transfer cross sections in {N$^{5+}$} collisions with {H$_2$}", journal = j-IJQC, volume = "86", number = "2", pages = "182--189", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1623", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510857/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85510857/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510857&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Lopez:2002:ATA, author = "Jos Luis L{\'o}pez and Marcos Mandado and Ana M. Gra{\~n}a and Ricardo A. Mosquera", title = "Approximate transferability in alkanenitriles", journal = j-IJQC, volume = "86", number = "2", pages = "190--198", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1624", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510679/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510679/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510679&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Hofinger:2002:MBS, author = "Siegfried H{\"o}finger and Martin Wendland", title = "Method\slash basis set dependence of the traceless quadrupole moment calculation for {N$_2$}, {CO$_2$}, {SO$_2$}, {HCl}, {CO}, {NH$_3$}, {PH$_3$}, {HF}, and {H$_2$O}", journal = j-IJQC, volume = "86", number = "2", pages = "199--217", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1625", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514354/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85514354/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514354&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Needs:2002:QMC, author = "R. J. Needs and P. R. C. Kent and A. R. Porter and M. D. Towler and G. Rajagopal", title = "Quantum {Monte Carlo} calculations for ground and excited states", journal = j-IJQC, volume = "86", number = "2", pages = "218--225", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1602", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006581/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85006581/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006581&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Duque:2002:CSC, author = "F. Duque and A. Ma{\~n}anes and L. M. Molina and M. J. L{\'o}pez and J. A. Alonso", title = "Computer simulation of cluster assembling", journal = j-IJQC, volume = "86", number = "2", pages = "226--238", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1603", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510683/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510683/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510683&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Valiente:2002:OSC, author = "R. Valiente and F. Rodr{\'\i}guez and J. A. Aramburu and M. Moreno and M. T. Barriuso and C. Sousa and C. de Graaf", title = "Optical spectroscopy of {(C$_2$H$_5$NH$_3$)$_2$CdCl$_4$:Cu$^{2+}$} under pressure: {Study} of {Cu$^{2+}$} local structure from theoretical calculations", journal = j-IJQC, volume = "86", number = "2", pages = "239--244", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1605", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006580/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85006580/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006580&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Burrows:2002:TSO, author = "B. L. Burrows and M. Cohen and T. Feldmann", title = "A theory of shift operators with applications to nonharmonic systems", journal = j-IJQC, volume = "86", number = "3", pages = "245--255", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1103", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85513171/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85513171/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85513171&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chen:2002:NTI, author = "Feiwu Chen and E. R. Davidson and Suehiro Iwata", title = "New time-independent perturbation theory for the multireference problem", journal = j-IJQC, volume = "86", number = "3", pages = "256--264", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1105", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514349/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85514349/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514349&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dong:2002:LOMa, author = "Shi-Hai Dong and R. Lemus", title = "Ladder operators for the modified {P{\"o}schl--Teller} potential", journal = j-IJQC, volume = "86", number = "3", pages = "265--272", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.8000", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011318/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011318/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011318&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pearson:2002:IEA, author = "Ralph G. Pearson", title = "Improving the energies of approximate wave functions using the concepts of density functional theory", journal = j-IJQC, volume = "86", number = "3", pages = "273--279", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10010", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011744/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011744/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011744&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bohm:2002:INF, author = "Michael C. B{\"o}hm and Joachim Schulte and Rafael Ram{\'\i}rez", title = "On the influence of nuclear fluctuations on calculated {NMR} shieldings of benzene and ethylene: a {Feynman} path integral-ab initio investigation", journal = j-IJQC, volume = "86", number = "3", pages = "280--296", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.8108", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010958/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89010958/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010958&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{CabraldoCouto:2002:PHB, author = "P. {Cabral do Couto} and R. C. Guedes and B. J. Costa Cabral and J. A. Martinho Sim{\~o}es", title = "Phenol {O-H} bond dissociation energy in water clusters", journal = j-IJQC, volume = "86", number = "3", pages = "297--304", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1110", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514351/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85514351/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514351&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhang:2002:TSH, author = "Ji Zhang and Jijun Xiao and Heming Xiao", title = "Theoretical studies on heats of formation for cubylnitrates using density functional theory {B3LYP} method and semiempirical {MO} methods", journal = j-IJQC, volume = "86", number = "3", pages = "305--312", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1092", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004525/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85004525/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004525&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bochicchio:2002:EEI, author = "Roberto C. Bochicchio and Diego R. Alcoba", title = "Erratum: {On equilibrium intensive thermodynamic properties of composed $p$-particles in many-body systems}", journal = j-IJQC, volume = "86", number = "3", pages = "313--321", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10089", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 07:13:47 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Bochicchio:2001:EIT}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510569/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510569/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510569&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{French:2002:EQM, author = "Alfred D. French and Glenn P. Johnson and Anne-Marie Kelterer and Michael K. Dowd and Christopher J. Cramer", title = "Erratum: {QM\slash MM distortion energies in di- and oligosaccharides complexed with proteins}", journal = j-IJQC, volume = "86", number = "3", pages = "322--322", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10090", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 07:13:25 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{French:2001:QMD}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510560/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510560/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510560&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:EI, author = "Anonymous", title = "Erratum: {Introduction}", journal = j-IJQC, volume = "86", number = "3", pages = "323--323", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10091", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510558/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510558/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510558&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:ELP, author = "Anonymous", title = "Erratum: {List} of participants", journal = j-IJQC, volume = "86", number = "3", pages = "324--324", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10092", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:36 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510557/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510557/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510557&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alexander:2002:SKP, author = "S. A. Alexander and R. L. Coldwell", title = "Solution of the {Kronig--Penney} model using variational {Monte Carlo}", journal = j-IJQC, volume = "86", number = "4", pages = "325--329", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1093", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511021/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86511021/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511021&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mukhopadhyay:2002:BSO, author = "S. Mukhopadhyay and K. Bhattacharyya", title = "Bound states of oscillators in infinite and finite domains: {A} semiclassical study", journal = j-IJQC, volume = "86", number = "4", pages = "330--341", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1114", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510684/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510684/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510684&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nesbet:2002:OFT, author = "R. K. Nesbet", title = "Orbital functional theory of linear response and excitation", journal = j-IJQC, volume = "86", number = "4", pages = "342--346", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10039", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011220/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011220/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011220&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhu:2002:ISE, author = "Weihua Zhu and Guo-Shi Wu and Yuansheng Jiang", title = "Incorporation of solvent effects into density functional predictions of molecular polarizabilities and hyperpolarizabilities", journal = j-IJQC, volume = "86", number = "4", pages = "347--355", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10029", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88010695/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88010695/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88010695&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pejov:2002:IAA, author = "Ljup{\v{c}}o Pejov", title = "Interaction of acetonitrile with alkaline metal cations: {A} density functional, coupled-cluster, and quadratic configuration interaction study", journal = j-IJQC, volume = "86", number = "4", pages = "356--367", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10022", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515549/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515549/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515549&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kolandaivel:2002:PCH, author = "P. Kolandaivel and T. Mahalingam and K. Sugandhi", title = "Polarizability and chemical hardness --- {A} combined study of wave function and density functional theory approach", journal = j-IJQC, volume = "86", number = "4", pages = "368--375", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10023", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011217/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011217/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011217&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mateos-Cortes:2002:HMI, author = "S. Mateos-Cort{\'e}s and E. Ley-Koo and S. A. Cruz", title = "Hydrogen molecular ion inside penetrable prolate spheroidal boxes: {Electronic} and vibrational properties", journal = j-IJQC, volume = "86", number = "4", pages = "376--389", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10067", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011408/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011408/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011408&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhu:2002:SEM, author = "Weihua Zhu and Guo-Shi Wu and Yuansheng Jiang", title = "Substitution effects on the molecular structures and the longitudinal molecular polarizabilities of all-trans polyacetylene oligomers of increasing size", journal = j-IJQC, volume = "86", number = "4", pages = "390--400", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1125", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515906/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515906/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515906&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tada:2002:AMO, author = "Tomofumi Tada and Yuriko Aoki", title = "An analytical molecular orbital approach for modeling of low-dimensional conductors in molecular crystals", journal = j-IJQC, volume = "86", number = "4", pages = "401--415", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10032", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011224/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011224/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011224&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sarma:2002:GSR, author = "C. R. Sarma and N. Ravi Shankar and S. Rettrup", title = "A graphical scheme for representing many-electron spin-free configurations", journal = j-IJQC, volume = "86", number = "5", pages = "417--421", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1100", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011222/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011222/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011222&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Palmeiro:2002:NTB, author = "Raul Palmeiro and Luis Manuel Frutos and Obis Casta{\~n}o", title = "Note on the theory of bifurcation of chemical reactions", journal = j-IJQC, volume = "86", number = "5", pages = "422--425", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1109", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514350/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85514350/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514350&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kotsos:2002:VPN, author = "B. A. Kotsos and M. E. Grypeos", title = "Variation of the $ \hbar \omega $ with the particle number and the appearance of ``kinks'' for atomic clusters", journal = j-IJQC, volume = "86", number = "5", pages = "426--432", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10026", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511022/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86511022/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511022&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dong:2002:LOMb, author = "Shi-Hai Dong and R. Lemus and A. Frank", title = "Ladder operators for the {Morse} potential", journal = j-IJQC, volume = "86", number = "5", pages = "433--439", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10038", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011230/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011230/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011230&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guseinov:2002:CAMa, author = "I. I. Guseinov and B. A. Mamedov", title = "On the calculation of arbitrary multielectron molecular integrals over {Slater}-type orbitals using recurrence relations for overlap integrals. {III}. {Auxiliary} functions {$ Q^q_{nn'} $} and {$ G^q_{-nn'} $}", journal = j-IJQC, volume = "86", number = "5", pages = "440--449", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10045", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Guseinov:2008:ECA}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510685/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510685/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510685&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guseinov:2002:CAMb, author = "I. I. Guseinov and B. A. Mamedov", title = "On the calculation of arbitrary multielectron molecular integrals over {Slater}-type orbitals using recurrence relations for overlap integrals. {IV}. {Use} of recurrence relations for basic two-center overlap and hybrid integrals", journal = j-IJQC, volume = "86", number = "5", pages = "450--455", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10044", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011407/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011407/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011407&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Orimoto:2002:ITS, author = "Yuuichi Orimoto and Yuriko Aoki", title = "Ab initio through-space\slash bond interaction analysis of the long {C-C} bonds in {Bi(anthracene-9,10-dimethylene)} photoisomers", journal = j-IJQC, volume = "86", number = "5", pages = "456--467", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1104", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510686/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86510686/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510686&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhang:2002:ISR, author = "Dongju Zhang and Yongjun Liu and Haiquan Hu and Chengbu Liu", title = "Inner-sphere reorganization for redox pairs {M(NH$_3$)$_6^{2 + / 3+}$ (M $=$ Mn, Fe, and Co)}: {Models} and calculations", journal = j-IJQC, volume = "86", number = "5", pages = "468--477", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1107", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011221/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011221/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011221&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Palanichamy:2002:SSA, author = "R. Rajeswara Palanichamy and K. Iyakutti", title = "Structural stability analysis of {Wigner} crystal with {Gaussian} and {Yukawa}-type positive background", journal = j-IJQC, volume = "86", number = "5", pages = "478--486", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10025", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511023/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86511023/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511023&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Fuchs:2002:HUD, author = "Monika S. K. Fuchs and Alexey M. Shor and Notker R{\"o}sch", title = "The hydration of the uranyl dication: {Incorporation} of solvent effects in parallel density functional calculations with the program {{\sc ParaGauss}}", journal = j-IJQC, volume = "86", number = "5", pages = "487--501", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1115", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88010694/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88010694/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88010694&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kakkar:2002:TSE, author = "Rita Kakkar and Bhupendra K. Sarma", title = "Theoretical study of the excited singlet and triplet states of alloxan", journal = j-IJQC, volume = "86", number = "5", pages = "502--509", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1190", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515908/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515908/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515908&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nakai:2002:SDN, author = "Hiromi Nakai", title = "Simultaneous determination of nuclear and electronic wave functions without {Born--Oppenheimer} approximation: {Ab} initio {NO+MO\slash HF} theory", journal = j-IJQC, volume = "86", number = "6", pages = "511--517", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1106", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86513256/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86513256/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86513256&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Guan:2002:SME, author = "Daren Guan and Xizhang Yi and Qingtian Meng and Yujun Zheng and Jianzhong Wu and Jiazhong Sun", title = "Statistical mechanics of energy transfer in gas-surface scattering: {A} dynamical {Lie} algebraic approach", journal = j-IJQC, volume = "86", number = "6", pages = "518--530", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10036", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011223/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86011223/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011223&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Gong:2002:CSS, author = "Xue Dong Gong and He Ming Xiao and He Tian", title = "Comparative studies on the structures, infrared spectrum, and thermodynamic properties of phthalocyanine using ab initio {Hartree--Fock} and density functional theory methods", journal = j-IJQC, volume = "86", number = "6", pages = "531--540", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1112", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010621/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89010621/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010621&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Jalbout:2002:HLI, author = "Abraham F. Jalbout", title = "High level ab initio and density functional theory calculations of the dissociation energies, ionization energies, geometrical variations, and vibrational modes of ground and excited {CO$_2$}, {CO$_2^+$}, and {CO$_2^{2+}$}", journal = j-IJQC, volume = "86", number = "6", pages = "541--568", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10020", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88511887/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88511887/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88511887&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Liu:2002:SAU, author = "Xue-Shen Liu and Li-Wei Su and Pei-Zhu Ding", title = "Symplectic algorithm for use in computing the time-independent {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "87", number = "1", pages = "1--11", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10049", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510572/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510572/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510572&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kohout:2002:RBO, author = "M. Kohout", title = "On the relationship between the one-electron and {Bohm}'s quantum potential", journal = j-IJQC, volume = "87", number = "1", pages = "12--14", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10050", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011403/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011403/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011403&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ozdogan:2002:ETC, author = "T. {\"O}zdo{\u{g}}an and M. Orbay", title = "Evaluation of two-center overlap and nuclear attraction integrals over {Slater}-type orbitals with integer and noninteger principal quantum numbers", journal = j-IJQC, volume = "87", number = "1", pages = "15--22", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10052", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See comment \cite{Guseinov:2003:CET}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011400/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011400/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011400&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Panin:2002:PRP, author = "A. I. Panin", title = "Pure representability problem and new models of the electronic {Fock} space", journal = j-IJQC, volume = "87", number = "1", pages = "23--36", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10070", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88511528/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88511528/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88511528&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Buck:2002:CGD, author = "Henk Buck", title = "Calculated geometries of dications of bis odd-membered $ \pi $-ring systems containing a {NCN} fragment and related $ \pi $-systems. {An} opposite out-of-plane rotation of the $ 4 n \pi $-ring subsystems", journal = j-IJQC, volume = "87", number = "1", pages = "37--48", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10027", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515903/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515903/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515903&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhou:2002:CSD, author = "Zhengyu Zhou and Guang Chen and Xingmin Zhou and Hui Fu", title = "Computational studies on density function theory for the bimolecular metathesis reaction {CH$_3$ + HCl $ \leftrightarrow $ CH$_4$ + Cl}", journal = j-IJQC, volume = "87", number = "1", pages = "49--57", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10028", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:37 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515905/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515905/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515905&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", xxnote = "Need \leftrightdoublearrow in title", } @Article{Amat:2002:UPA, author = "Llu{\'\i}s Amat and Ramon Carb{\'o}-Dorca", title = "Use of promolecular {ASA} density functions as a general algorithm to obtain starting {MO} in {SCF} calculations", journal = j-IJQC, volume = "87", number = "2", pages = "59--67", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10068", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510650/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510650/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510650&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Burrows:2002:WPS, author = "B. L. Burrows and A. T. Amos", title = "Wavepacket propagation in simple molecular systems", journal = j-IJQC, volume = "87", number = "2", pages = "68--80", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10084", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010613/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89010613/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010613&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Das:2002:ESA, author = "A. K. Das and M. Ehara and H. Nakatsuji", title = "Excited states of {Na} and {Al} iso-electronic ions: {Symmetry} adapted cluster-configuration interaction study", journal = j-IJQC, volume = "87", number = "2", pages = "81--88", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10037", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515904/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85515904/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515904&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mendizabal:2002:MMC, author = "Fernando Mendizabal and Claudio Olea-Azar", title = "Metallomacrocycle {(MacM)} complex with cyanide as bridged ligand: {Electronic} structures of {[MacMCN]$_n$}", journal = j-IJQC, volume = "87", number = "2", pages = "89--100", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1116", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89014733/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89014733/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89014733&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Basiuk:2002:BSE, author = "Vladimir A. Basiuk and Alvaro H. Crevenna Escobar and H{\'e}ctor M. Montiel Molina", title = "Basis set effects on {B3LYP} geometries and energies: case study of interstellar reaction {HN\doublebond{}CH$_2$} +$^\cdot $ {C\triplebond{}N $ \rightarrow $ H$_2$N\bond{}C($^\cdot $)H\bond{}C\triplebond{}N}", journal = j-IJQC, volume = "87", number = "2", pages = "101--109", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10053", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011404/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011404/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011404&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ghosh:2002:DFM, author = "Dulal C. Ghosh and Jibanananda Jana and Soma Bhattacharyya", title = "Density functional and molecular orbital study of physical process of inversion of nitrogen trifluoride {(NF$_3$)} molecule", journal = j-IJQC, volume = "87", number = "3", pages = "111--134", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10087", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013462/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013462/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013462&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Ichikawa:2002:AAC, author = "Hiroshi Ichikawa and Ken Sakata", title = "Aromaticity\slash antiaromaticity in cyclic conjugated hydrocarbons", journal = j-IJQC, volume = "87", number = "3", pages = "135--144", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10088", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013455/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013455/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013455&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Stashans:2002:SPP, author = "Arvids Stashans and Cesar Zambrano and Alfredo Sanchez and Luis Miguel Procel", title = "Structural properties of {PbTiO$_3$} and {PbZr$_x$Ti$_{1 - x}$O$_3$}: {A} quantum-chemical study", journal = j-IJQC, volume = "87", number = "3", pages = "145--151", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10034", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86513255/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/86513255/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86513255&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kang:2002:CSF, author = "Congmin Kang and Dacheng Feng and Chuansong Qi and Weian Zhao and Zhengting Cai", title = "Comparative study of folate cofactor models", journal = j-IJQC, volume = "87", number = "3", pages = "152--157", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10083", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010611/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89010611/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010611&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Scherlis:2002:SSS, author = "Dami{\'a}n A. Scherlis and Dar{\'\i}o A. Estrin", title = "Structure and spin-state energetics of an iron porphyrin model: {An} assessment of theoretical methods", journal = j-IJQC, volume = "87", number = "3", pages = "158--166", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10043", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89015697/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89015697/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89015697&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Caldwell:2002:BRa, author = "Dennis Caldwell", title = "Book review", journal = j-IJQC, volume = "87", number = "3", pages = "167--167", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10007", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010532/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010532/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010532&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Caldwell:2002:BRb, author = "Dennis Caldwell", title = "Book review", journal = j-IJQC, volume = "87", number = "3", pages = "168--169", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10008", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Feb 22 08:35:38 MST 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010531/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010531/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010531&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Temme:2002:UFD, author = "F. P. Temme", title = "On Uniform {$ (1 \leq I_i \leq 3) $} $n$-fold {$ I^{\rm outer} M(i_1 \cdots i_n)$} dual tensorial sets, spin irreps from {$ S U(3 \leq m) \times {\cal S}_n \supset \cdots \supset {\cal S}_n$} weight sets: a direct role for $ (n)$-partitional catalogs of {$ {\cal S}_n$} combinatorics in spin physics", journal = j-IJQC, volume = "87", number = "4", pages = "171--180", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1113", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011505/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/85011505/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011505&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Bu:2002:BCI, author = "Yuxiang Bu", title = "The bonding character of {AlSO} isomers in quartet excited states: {Ab} initio and density functional theory studies", journal = j-IJQC, volume = "87", number = "4", pages = "181--191", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10035", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011257/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90011257/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011257&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Wang:2002:IRM, author = "Zun Yao Wang and Xue Dong Gong and Jin Shan Li and He Ming Xiao", title = "An investigation on the reaction mechanism of the {F$_2$ + Cl$_2$ $ \rightarrow $ 2ClF} using the {B3LYP} method", journal = j-IJQC, volume = "87", number = "4", pages = "192--197", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10011", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011778/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90011778/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011778&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nalewajski:2002:IDA, author = "Roman F. Nalewajski and El{\v{z}}bieta {\'S}witka and Artur Michalak", title = "Information distance analysis of molecular electron densities", journal = j-IJQC, volume = "87", number = "4", pages = "198--213", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10100", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011258/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90011258/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011258&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Antolin:2002:MCE, author = "J. Antol{\'\i}n and J. C. Cuch{\'\i} and J. C. Angulo", title = "Minimum cross-entropy estimation of internally folded densities from {Compton} profiles", journal = j-IJQC, volume = "87", number = "4", pages = "214--219", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10012", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90511630/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90511630/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90511630&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Dhouib:2002:GTI, author = "A. Dhouib and K. Essalah and B. Tangour and M. Abderraba", title = "Gyroscopic tensor ab initio calculation of the molecular crystals: {(Mo$_6$ $ X_{14}$)$^{2-}$ Y$^-$ (TTF$^+$)$_3$ (X $=$ Br, Cl and Y $=$ Br, Cl, I)}", journal = j-IJQC, volume = "87", number = "4", pages = "220--224", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1073", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89016146/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89016146/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89016146&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Erazo:2002:SEP, author = "Franklin Erazo and Arvids Stashans", title = "Structural and electronic properties of {La}-doped {CaTiO$_3$} crystal", journal = j-IJQC, volume = "87", number = "4", pages = "225--231", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10069", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012823/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91012823/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012823&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Steen:2002:RST, author = "Kay J. Steen and Lars Erik Smith", title = "Reducing search time for optimal geometry of small molecular clusters", journal = j-IJQC, volume = "87", number = "4", pages = "232--239", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10024", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011777/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90011777/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011777&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Soscun:2002:TSS, author = "Humberto Sosc{\'u}n and Olga Castellano and Javier Hern{\'a}ndez and Alan Hinchliffe", title = "Theoretical study of the structural, vibrational, and topologic properties of the charge distribution of the molecular complexes between thiophene and {Br{\"o}nsted} acid sites of zeolites", journal = j-IJQC, volume = "87", number = "4", pages = "240--253", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1087", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011402/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88011402/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011402&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Sadygov:2002:DPC, author = "Rovshan G. Sadygov and Daniel Neuhauser", title = "Dynamics of primary charge separation in bacterial photosynthesis using the multilevel {Redfield-Davies} secular approach", journal = j-IJQC, volume = "87", number = "4", pages = "254--263", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10033", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90511922/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90511922/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90511922&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Mach:2002:ISE, author = "P. Mach and J. Urban and J. Leszczynski", title = "{\em {Ab} initio\/} study of electronic spectra of merocyanine 540 and its photoproducts", journal = j-IJQC, volume = "87", number = "5", pages = "265--269", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10132", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012970/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91012970/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012970&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Galvez:2002:VMC, author = "F. J. G{\'a}lvez and E. Buend{\'\i}a and A. Sarsa", title = "Variational {Monte Carlo} calculations for some cations and anions of the first-row atoms using explicitly correlated wave functions", journal = j-IJQC, volume = "87", number = "5", pages = "270--274", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10125", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512105/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90512105/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512105&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Serrano:2002:EBL, author = "Agostinho Serrano and Sylvio Canuto", title = "Effect of bond-length alternation on the dipole hyperpolarizability of phenol blue", journal = j-IJQC, volume = "87", number = "5", pages = "275--279", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10120", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512104/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90512104/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512104&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zhou:2002:TCA, author = "Zhengyu Zhou and Xueli Cheng and Aiping Fu and Dongmei Du", title = "Theoretical calculation of activation energy barrier from vibrational frequencies for the reaction of {O($^3$P)} with {CHFCl}", journal = j-IJQC, volume = "87", number = "5", pages = "280--287", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10126", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512110/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90512110/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512110&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Li:2002:QCS, author = "Lai-Cai Li and Jing Wang and Xin Wang and An-Min Tian and Ning-Bew Wong", title = "Quantum chemical study of the reaction mechanism of ozone and methane with fluorine and chlorine atoms", journal = j-IJQC, volume = "87", number = "5", pages = "288--292", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10119", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90513427/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90513427/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90513427&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Zheng:2002:SMP, author = "Nengwu Zheng and Tao Wang and Dongxia Ma and Tao Zhou", title = "Simple method for the precise calculation of atomic energy levels of {IB} elements in the periodic table", journal = j-IJQC, volume = "87", number = "5", pages = "293--302", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10134", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012969/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91012969/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012969&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Peeters:2002:ICY, author = "Anik Peeters and C. {Van Alsenoy} and F. Bartha and F. Bog{\'a}r and M.-L. Zhang and V. E. {Van Doren}", title = "{\em {Ab} initio\/} calculation of the {Young}'s modulus of$ \alpha $-polyamides", journal = j-IJQC, volume = "87", number = "5", pages = "303--310", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10121", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512106/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90512106/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512106&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{SantAnna:2002:SST, author = "Carlos Mauricio R. Sant'Anna and Vivian {Passos De Souza} and Deogenes {Santos De Andrade}", title = "Semiempirical simulation of a theta-class glutathione {S}-transferase-catalyzed glutathione attack to the allelochemical {DIMBOA}", journal = j-IJQC, volume = "87", number = "5", pages = "311--321", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10133", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91014545/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91014545/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91014545&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Romera:2002:EAS, author = "E. Romera and J. S. Dehesa and T. Koga", title = "Erratum: {Analytical Schwartz density applied to heavy two-electron ions}", journal = j-IJQC, volume = "87", number = "5", pages = "322--322", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10150", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:29 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Romera:1997:ASD}.", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012971/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91012971/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012971&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Chun:2002:BPB, author = "Paul W. Chun", title = "Beyond the {Planck--Benzinger} thermal work function: {New} insights into the role of molecular switches in biology", journal = j-IJQC, volume = "87", number = "6", pages = "323--353", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10135", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015589/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015589/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015589&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Miric:2002:TSM, author = "Aleksandra Miri{\'c} and Milo{\v{s}} Mil{\v{c}}i{\'c} and Sne{\v{z}}ana D. Zari{\'c}", title = "Theoretical study of metal ligand aromatic cation-$ \pi $ interactions of {[Co(NH$_3$)$_6$]$^{3+}$} with benzene", journal = j-IJQC, volume = "87", number = "6", pages = "354--359", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10123", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015781/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015781/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015781&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Feng:2002:TSS, author = "Shengyu Feng and Dacheng Feng and Meijiang Li and Yufang Zhou", title = "Theoretical studies on the structures and isomerization of methylene lithium-chlorosilylenoid {H$_2$ C SiLiCl}", journal = j-IJQC, volume = "87", number = "6", pages = "360--365", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10149", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015491/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015491/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015491&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Olszewski:2002:MER, author = "S. Olszewski and M. Baszczak", title = "Magnetoresistance effect, {Runge--Lenz} vector, and the torque vector due to anisotropy of electron orbits in cubic lattices submitted to the action of a constant magnetic field", journal = j-IJQC, volume = "87", number = "6", pages = "366--377", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10146", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015782/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015782/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015782&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Moustafa:2002:EGG, author = "H. Moustafa and S. El-Taher and M. F. Shibl and Rifaat Hilal", title = "Equilibrium geometry and gas-phase proton affinity of 2-thiouracil derivatives", journal = j-IJQC, volume = "87", number = "6", pages = "378--388", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10122", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015490/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015490/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015490&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Moustafa:2002:ESS, author = "H. Moustafa and K. M. El-Sawy and Rifaat Hilal", title = "Electronic structure of some adenosine receptor antagonists: {I}. {Equilibrium} geometries, charge density distributions, and substituent effects", journal = j-IJQC, volume = "87", number = "6", pages = "389--399", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10124", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015780/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015780/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015780&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:PGH, author = "Anonymous", title = "Photo of {Gilda H. Loew}", journal = j-IJQC, volume = "88", number = "1", pages = "1--1", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.960", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015232/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015232/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015232&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Weinstein:2002:P, author = "Harel Weinstein and Hugo O. Villar", title = "Preface", journal = j-IJQC, volume = "88", number = "1", pages = "3--4", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.970", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015230/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015230/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015230&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:GHLa, author = "Anonymous", title = "{Gilda H. Loew, Ph.D.} list of publications", journal = j-IJQC, volume = "88", number = "1", pages = "5--16", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.959", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015229/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015229/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015229&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Anonymous:2002:GHLb, author = "Anonymous", title = "{Gilda H. Loew, Ph.D., C. V.}", journal = j-IJQC, volume = "88", number = "1", pages = "17--18", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.958", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015220/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015220/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015220&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Politzer:2002:CRM, author = "Peter Politzer and Jane S. Murray and Monica C. Concha", title = "The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes", journal = j-IJQC, volume = "88", number = "1", pages = "19--27", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10109", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010556/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010556/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010556&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Seibert:2002:QMI, author = "Eleanore Seibert and J. B. Alexander Ross and Roman Osman", title = "Quantum mechanical investigation of the electronic structure and spectral properties of 6,8-dimethylisoxanthopterin", journal = j-IJQC, volume = "88", number = "1", pages = "28--33", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10075", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010555/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010555/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010555&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Nemukhin:2002:EPR, author = "Alexander V. Nemukhin and Igor A. Topol and Stanley K. Burt", title = "Energy profiles for the rate-limiting stage of the serine protease prototype reaction", journal = j-IJQC, volume = "88", number = "1", pages = "34--40", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10076", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010614/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89010614/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010614&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Czaplewski:2002:CCH, author = "Cezary Czaplewski and Daniel R. Ripoll and Adam Liwo and Sylwia Rodziewicz-Motowid{\l}o and Ryszard J. Wawak and Harold A. Scheraga", title = "Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models?", journal = j-IJQC, volume = "88", number = "1", pages = "41--55", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10077", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90513477/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90513477/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90513477&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Filizola:2002:MDR, author = "Marta Filizola and Danni L. Harris", title = "Molecular determinants of recognition and activation at {GABA$_A$}\slash benzodiazepine receptors", journal = j-IJQC, volume = "88", number = "1", pages = "56--64", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10110", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010558/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010558/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010558&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Visiers:2002:SMF, author = "Irache Visiers and Barbara J. Ebersole and Stella Dracheva and Juan Ballesteros and Stuart C. Sealfon and Harel Weinstein", title = "Structural motifs as functional microdomains in {G}-protein-coupled receptors: {Energetic} considerations in the mechanism of activation of the serotonin {5-HT$_{2A}$} receptor by disruption of the ionic lock of the arginine cage", journal = j-IJQC, volume = "88", number = "1", pages = "65--75", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10078", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013452/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013452/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013452&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Barnett-Norris:2002:AAT, author = "Judy Barnett-Norris and Dow P. Hurst and Kurt Buehner and Juan A. Ballesteros and Frank Guarnieri and Patricia H. Reggio", title = "Agonist alkyl tail interaction with cannabinoid {CB1} receptor {V6.43\slash I6.46} groove induces a helix $6$ active conformation", journal = j-IJQC, volume = "88", number = "1", pages = "76--86", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10093", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013458/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013458/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013458&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Kilshtain-Vardi:2002:MAZ, author = "Alexandra Kilshtain-Vardi and Gil Shoham and Amiram Goldblum", title = "Mechanism of action of zinc proteinases: {A} {MNDO\slash d\slash H} study of alternative general-acid general-base catalytic pathways for carboxypeptidase-{A}", journal = j-IJQC, volume = "88", number = "1", pages = "87--98", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10094", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90511925/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90511925/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90511925&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Rabinowitz:2002:WDM, author = "James Rabinowitz and Stephen Little and Katrina Brown", title = "Why does $5$-methylchrysene interact with {DNA} as both a planar and a nonplanar polycyclic aromatic hydrocarbon? {Quantum} mechanical studies", journal = j-IJQC, volume = "88", number = "1", pages = "99--106", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10115", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89015695/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89015695/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89015695&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Llorens:2002:ISE, author = "Oriol Llorens and Juan J. Perez and Hugo O. Villar", title = "Investigation of structural and electronic biases in mutagenic compounds", journal = j-IJQC, volume = "88", number = "1", pages = "107--117", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10102", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010559/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010559/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010559&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Estiu:2002:TBL, author = "Guillermina L. Esti{\'u} and Rodolfo M. Rasia and Julia A. Cricco and Alejandro J. Vila and Michael C. Zerner", title = "Is there a bridging ligand in metal-substituted zinc $ \beta $-lactamases? {A} spectroscopic and theoretical answer", journal = j-IJQC, volume = "88", number = "1", pages = "118--132", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10098", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010554/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010554/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010554&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Alagona:2002:FDA, author = "Giuliano Alagona and Caterina Ghio and Susanna Monti", title = "$5$-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation", journal = j-IJQC, volume = "88", number = "1", pages = "133--146", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10079", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015567/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/91015567/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015567&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Pudzianowski:2002:PIB, author = "Andrew T. Pudzianowski", title = "A protoporphyrin {IX}-based model for cytochrome {P-450} iron-binding inhibitors: {SAM1} calculations of structure and complexation enthalpy", journal = j-IJQC, volume = "88", number = "1", pages = "147--153", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10080", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013454/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013454/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013454&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Tapia:2002:ECT, author = "O. Tapia and Henk Fidder and Vicent S. Safont and M{\'o}nica Oliva and Juan Andr{\'e}s", title = "Enzyme catalysis: {Transition} structures and quantum dynamical aspects: {Modeling} {Rubisco}'s oxygenation and carboxylation mechanisms", journal = j-IJQC, volume = "88", number = "1", pages = "154--166", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10116", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89016141/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89016141/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89016141&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Carbo-Dorca:2002:FQQ, author = "Ramon Carb{\'o}-Dorca and Emili Besal{\'u}", title = "Fundamental quantum {QSAR (Q$^2$ SAR)} equation: extensions, nonlinear terms, and generalizations within extended {Hilbert-Sobolev} spaces", journal = j-IJQC, volume = "88", number = "1", pages = "167--182", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10081", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013453/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013453/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013453&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Harris:2002:CPN, author = "Danni L. Harris", title = "Cytochrome {P450nor}: {A} nitric oxide reductase --- {Structure}, spectra, and mechanism", journal = j-IJQC, volume = "88", number = "1", pages = "183--200", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10111", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010557/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90010557/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010557&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Filizola:2002:ABC, author = "Marta Filizola and Juan J. Perez", title = "Assessment of the bioactive conformation of the vasoactive intestinal peptide by computational methods", journal = j-IJQC, volume = "88", number = "1", pages = "201--210", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10112", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90510850/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90510850/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90510850&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Poulos:2002:CCC, author = "Thomas L. Poulos and Tiffany Barrows and B. Bhaskar and Christopher A. Bonagura and Huiying Li", title = "Coupling crystallography and computational biochemistry in understanding heme enzyme structure and function", journal = j-IJQC, volume = "88", number = "1", pages = "211--219", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10113", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90513474/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/90513474/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90513474&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Arteca:2002:MPN, author = "Gustavo A. Arteca and Kalyani Veluri", title = "Metastability of protein native folds with respect to global variations in primary sequence", journal = j-IJQC, volume = "88", number = "1", pages = "220--225", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10095", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013457/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89013457/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013457&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Woon:2002:IQC, author = "David E. Woon", title = "Ab initio quantum chemical studies of reactions in astrophysical ices. 4. {Reactions} in ices involving {HCOOH}, {CH$_2$ NH}, {HCN}, {HNC}, {NH$_3$}, and {H$_2$O}", journal = j-IJQC, volume = "88", number = "1", pages = "226--235", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10082", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510649/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/88510649/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510649&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Magnuson:2002:MHC, author = "Eric C. Magnuson and Jessica Koehler and Gene Lamm and George R. Pack", title = "{Mg(H$_2$O)$_6^{2+}$}--$ \pi $ (cytosine) interactions in a {DNA} dodecamer", journal = j-IJQC, volume = "88", number = "1", pages = "236--243", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10114", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Apr 12 06:54:30 MDT 2002", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89016143/START; http://www3.interscience.wiley.com/cgi-bin/fulltext/89016143/FILE?TPL=ftx_start; http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89016143&PLACEBO=IE.pdf", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", } @Article{Niedwieski:2002:SIC, author = "Antonio Carlos Niedwieski and Ja{\'\i}sa {Fernandes Soares} and George Jeffery Leigh and F{\'a}bio {Souza Nunes} and Joaquim {Delphino Da Motta Neto}", title = "Semiempirical {INDO/S} calculations on the absorption spectrum of mono- and trinuclear vanadium({II}) complexes", journal = j-IJQC, volume = "88", number = "2", pages = "245--251", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10131", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:05 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2002", } @Article{Neto:2002:IGC, author = "A. Canal Neto and F. E. Jorge and M. {De Castro}", title = "Improved generator coordinate {Hartree--Fock} method applied to generate {Gaussian} basis sets for the isoelectronic series of the atoms {He} to {Ne}", journal = j-IJQC, volume = "88", number = "2", pages = "252--262", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10145", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:05 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2002", } @Article{Lo:2002:CFR, author = "Shun S. Lo and Daniel A. Morales", title = "Closed-form rectangular atomic wave functions of an {$N$}-dimensional atom", journal = j-IJQC, volume = "88", number = "2", pages = "263--274", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10169", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:05 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Mar 2002", } @Article{Hu:2002:EOB, author = "Haiquan Hu and Zhida Chen", title = "Effect of the orbitals of the bridging group on magnetic coupling", journal = j-IJQC, volume = "88", number = "2", pages = "275--279", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10144", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:05 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Mar 2002", } @Article{V:2002:SEF, author = "J. C. L{\'o}pez V. and A. L. Rivera and Yu. F. Smirnov and A. Frank", title = "Simple evaluation of {Franck--Condon} factors and non-{Condon} effects in the {Morse} potential", journal = j-IJQC, volume = "88", number = "2", pages = "280--295", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10142", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:05 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2002", } @Article{Tamm:2002:TSE, author = "Tarmo Tamm and J{\"u}ri Tamm and Mati Karelson", title = "Theoretical study of the effect of counterions on the structure of pyrrole oligomers", journal = j-IJQC, volume = "88", number = "2", pages = "296--301", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10171", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:05 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2002", } @Article{Avram:2002:JTA, author = "N. M. Avram and Gh. E. Dr{\=a}g{\=a}nescu and M. R. Kibler", title = "{$ E \otimes \epsilon $} {Jahn--Teller} anharmonic coupling for an octahedral system", journal = j-IJQC, volume = "88", number = "3", pages = "303--309", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10183", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Modal:2002:TDF, author = "Chandan Kumar Modal and S. P. Bhattacharyya", title = "Time-dependent {Fourier} grid {Hamiltonian} method for studying the curve crossing dynamics: {Dynamics} of predissociation of {NaI}", journal = j-IJQC, volume = "88", number = "3", pages = "310--316", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10148", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Morales:2002:BTE, author = "Daniel A. Morales", title = "Bounds for the total {$ \pi $}-electron energy", journal = j-IJQC, volume = "88", number = "3", pages = "317--330", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10180", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Gong:2002:ETS, author = "Xue Dong Gong and He Ming Xiao and Pin Gao and He Tian", title = "Effect of trimethylsilyl substitution on the structure and properties of phthalocyanine: {A} density functional theory study", journal = j-IJQC, volume = "88", number = "3", pages = "331--341", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10168", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Hernandez:2002:TSM, author = "J. M. Hern{\'a}ndez and Ana M. Herrera and J. Garc{\'\i}a-Serrano and J. F. Rivas-Silva", title = "Theoretical study of $p$-methacryloyl-aminophenylarsonic acid", journal = j-IJQC, volume = "88", number = "3", pages = "342--346", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10184", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Bi:2002:SMM, author = "Siwei Bi and Chengbu Liu and Changqiao Zhang", title = "Structural modeling and magnetostructural correlations for heterobinuclear {Cu(II)--Ni(II)} complex", journal = j-IJQC, volume = "88", number = "3", pages = "347--354", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10172", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Fartaria:2002:EPB, author = "Rui P. S. Fartaria and Fernando M. S. Silva Fernandes and Filomena F. M. Freitas and Pedro C. R. Rodrigues", title = "Erratum: {Phase behavior of C$_{60}$ by computer simulation using ab-initio interaction potential}", journal = j-IJQC, volume = "88", number = "3", pages = "355--355", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10216", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:06 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Fartaria:2001:PBC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2002", } @Article{Tchougreeff:2002:I, author = "Andrei L. Tchougr{\'e}eff", title = "Introduction", journal = j-IJQC, volume = "88", number = "4", pages = "357--357", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10101", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Sokolov:2002:RAV, author = "Alexey V. Sokolov", title = "Radical addition to the vinyl {C$ \equiv $C} bond: {Quantum} chemistry model of the reaction", journal = j-IJQC, volume = "88", number = "4", pages = "358--369", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10173", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2002", } @Article{Sinitsky:2002:ECF, author = "A. V. Sinitsky and M. B. Darhovskii and A. L. Tchougr{\'e}eff and I. A. Misurkin", title = "Effective crystal field for trivalent first transition row ions", journal = j-IJQC, volume = "88", number = "4", pages = "370--379", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10174", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2002", } @Article{Pupyshev:2002:HFT, author = "Vladimir I. Pupyshev", title = "{Hellmann--Feynman} theorem near the threshold", journal = j-IJQC, volume = "88", number = "4", pages = "380--391", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10175", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2002", } @Article{Torrens:2002:CKS, author = "F. Torrens", title = "Computing the {Kekul{\'e}} structure count for alternant hydrocarbons", journal = j-IJQC, volume = "88", number = "4", pages = "392--397", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10176", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2002", } @Article{Cheranovskii:2002:ESE, author = "V. O. Cheranovskii and E. V. Ezerskaya and I. {\"O}zkan", title = "Energy spectrum of extended {Hubbard} model with spin-dependent hopping and related spin ladder model", journal = j-IJQC, volume = "88", number = "4", pages = "398--402", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10177", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2002", } @Article{Tokmachev:2002:GMM, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff", title = "Generic molecular mechanics as based on local quantum description of molecular electronic structure", journal = j-IJQC, volume = "88", number = "4", pages = "403--413", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10178", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2002", } @Article{Bataev:2002:FFS, author = "Vadim A. Bataev and Eugeniy K. Dolgov and Alexandr V. Abramenkov and Vladimir I. Pupyshev and Igor A. Godunov", title = "Features of the fluorine-substituted acetaldehydes dynamics in the low-lying electronic states: {Quantum} mechanical study of the {CHF$_2$CHO} molecule lowest excited singlet state", journal = j-IJQC, volume = "88", number = "4", pages = "414--425", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10179", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Zaitsevskii:2002:IQC, author = "Andr{\'e}i Zaitsevskii and Christian Teichteil", title = "Ab initio quasirelativistic calculations on electronic transitions in {ICl} by the multireference many-body perturbation theory", journal = j-IJQC, volume = "88", number = "4", pages = "426--432", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10190", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Timokhina:2002:IQC, author = "Helen N. Timokhina and Alexander A. Ovchinnikov and Konstantin V. Bozhenko", title = "Ab initio quantum chemical calculations of a cluster {C$_8$H$_{12}$}", journal = j-IJQC, volume = "88", number = "4", pages = "433--435", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10191", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Timoshkin:2002:RBE, author = "A. Y. Timoshkin and E. I. Davydova and T. N. Sevastianova and A. V. Suvorov and H. F. Schaefer", title = "Relationship between the energy of donor--acceptor bond and the reorganization energy in molecular complexes", journal = j-IJQC, volume = "88", number = "4", pages = "436--440", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10073", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2002", } @Article{Sheka:2002:HSS, author = "Elena F. Sheka and Ekaterina A. Nikitina and Valentin A. Zayets and Ilya Ya. Ginzburg", title = "High-spin silicon fullerene {Si$_{60}$} and its oligomers", journal = j-IJQC, volume = "88", number = "4", pages = "441--448", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10192", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Berzigiyarov:2002:NPC, author = "Parvaz K. Berzigiyarov and Valentin A. Zayets and Ilya Ya. Ginzburg and Vladimir F. Razumov and Elena F. Sheka", title = "{NANOPACK}: {Parallel} codes for semiempirical quantum chemical calculations of large systems in the $ s p$- and $ s p d$-basis", journal = j-IJQC, volume = "88", number = "4", pages = "449--462", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10193", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Dolin:2002:QCF, author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and M. V. Solin and L. I. Trakhtenberg", title = "Quantum chemistry of ferroelectric solids: {Electronic} structures and peculiar behavior of zero-dimensional {K$_3$H(SO$_4$)$_2$}-like materials", journal = j-IJQC, volume = "88", number = "4", pages = "463--471", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10223", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2002", } @Article{Evarestov:2002:EEC, author = "R. A. Evarestov and A. I. Panin", title = "Effects of electronic correlation on local properties of electronic structure of {TiO$_2$} and {Ti$_2$O$_3$} crystals: {DFT} and post-{HF} approaches", journal = j-IJQC, volume = "88", number = "4", pages = "472--480", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10194", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Beregovaya:2002:PES, author = "Irina V. Beregovaya and Lyudmila N. Shchegoleva", title = "Potential energy surfaces of fluorobenzene radical anions", journal = j-IJQC, volume = "88", number = "4", pages = "481--488", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10195", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Mikheikin:2002:RMO, author = "I. D. Mikheikin and I. K. Vorontsova and I. A. Abronin", title = "Reactivity of molecular oxygen on the surface of ionic crystals", journal = j-IJQC, volume = "88", number = "4", pages = "489--495", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10196", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Novakovskaya:2002:HEN, author = "Yulia V. Novakovskaya and Nikolai F. Stepanov", title = "Hydrated electron: {Nonempirical} cluster approach", journal = j-IJQC, volume = "88", number = "4", pages = "496--506", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10197", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Khrustov:2002:MGF, author = "V. F. Khrustov and D. E. Kostychev", title = "Multiconfigurational {Green}'s function approach with quasidegenerate perturbation theory", journal = j-IJQC, volume = "88", number = "4", pages = "507--518", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10198", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Liverts:2002:UCS, author = "E. Z. Liverts", title = "Unconventional consideration of the symmetry properties --- New techniques and computer codes: {Application} for high-temperature superconductors", journal = j-IJQC, volume = "88", number = "4", pages = "519--524", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10199", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Vasyukov:2002:ISF, author = "V. N. Vasyukov and V. A. Shapovalov and V. P. Dyakonov and A. F. Dmitruk and E. I. Aksimentjeva and H. Szymczak and S. Piechota", title = "Investigation of structure of {Fe$^3 + $} magnetic center in polyparaphenylene", journal = j-IJQC, volume = "88", number = "4", pages = "525--529", day = "15", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10200", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:07 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Timofeeva:2002:RPD, author = "L. M. Timofeeva and Y. A. Vasilieva and N. A. Kleshcheva and G. L. Gromova and D. A. Topchiev", title = "Radical polymerization of diallylamine compounds: {From} quantum chemical modeling to controllable synthesis of high-molecular-weight polymers", journal = j-IJQC, volume = "88", number = "5", pages = "531--541", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10205", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 May 2002", } @Article{Kobychev:2002:TAP, author = "Vladimir B. Kobychev and Nadezhda M. Vitkovskaya and Irina L. Zaytseva and Elena Yu. Larionova and Boris A. Trofimov", title = "Theoretical analysis of pyrrole anions addition to carbon disulfide and carbon dioxide", journal = j-IJQC, volume = "88", number = "5", pages = "542--548", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10206", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Burewicz:2002:CVT, author = "Andrzej Burewicz and Nikodem Miranowicz", title = "Categorization of visualization tools in aspects of chemical research and education", journal = j-IJQC, volume = "88", number = "5", pages = "549--563", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10207", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2002", } @Article{Morozov:2002:MVI, author = "V. A. Morozov and Y. M. Dubina", title = "Modeling of vibronic interaction and chaotic dynamics in electronic and nuclear subsystems of molecules", journal = j-IJQC, volume = "88", number = "5", pages = "564--569", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10208", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Yakushevich:2002:MIM, author = "Ludmila V. Yakushevich", title = "Modeling the internal mobility of the molecule of {DNA}", journal = j-IJQC, volume = "88", number = "5", pages = "570--578", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10209", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 May 2002", } @Article{Kabanov:2002:PHB, author = "Artem V. Kabanov and Vladislav M. Komarov", title = "Polymorphism of hydrogen bonding in the short double helixes of oligonucleotides: {Semiempirical} quantum chemical study", journal = j-IJQC, volume = "88", number = "5", pages = "579--587", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10210", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 May 2002", } @Article{Darhovskii:2002:HMM, author = "M. B. Darhovskii and M. G. Razumov and I. V. Pletnev and A. L. Tchougr{\'e}eff", title = "Hybrid molecular mechanics: {For} effective crystal field method for modeling potential energy surfaces of transition metal complexes", journal = j-IJQC, volume = "88", number = "5", pages = "588--605", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10211", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Korolkov:2002:ESA, author = "Dimitry V. Korolkov and Olga V. Sizova", title = "Electronic structure of adamantane", journal = j-IJQC, volume = "88", number = "5", pages = "606--613", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10054", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2002", } @Article{Skorobogatov:2002:DKF, author = "G. A. Skorobogatov", title = "Deduction of the {Klein--Fock--Gordon} equation from a non-{Markovian} stochastic equation for real pure-jump process", journal = j-IJQC, volume = "88", number = "5", pages = "614--623", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10212", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Kalninsh:2002:EEA, author = "K. K. Kalninsh and A. F. Podolsky", title = "Electronic excitation in anionic polymerization of butadiene: {Nonempirical} calculations of reaction complexes", journal = j-IJQC, volume = "88", number = "5", pages = "624--633", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10213", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Chuev:2002:QMS, author = "Gennady N. Chuev and D. M. Schrader and Sergey V. Stepanov and Vsevolod M. Byakov", title = "Quantum mechanics of solvated complexes: {A} test for positronium", journal = j-IJQC, volume = "88", number = "5", pages = "634--641", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10214", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Smirnov:2002:WTA, author = "V. P. Smirnov and R. A. Evarestov and D. E. Usvyat", title = "{Wannier}-type atomic functions and chemical bonding in crystals", journal = j-IJQC, volume = "88", number = "5", pages = "642--651", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10215", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2002", } @Article{Budyka:2002:CMC, author = "Mikhayl F. Budyka and Tatyana S. Zyubina and Alexander G. Ryabenko", title = "Computer modeling of {C$_2$} cluster addition to fullerene {C$_{60}$}", journal = j-IJQC, volume = "88", number = "5", pages = "652--662", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10217", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Ragazzi:2002:IMM, author = "Massimo Ragazzi and Paola Carbone and Dino R. Ferro", title = "Ab initio molecular modeling of {$^{13}$C NMR} chemical shifts of polymers. 1. {Ethylene--norbornene} copolymers", journal = j-IJQC, volume = "88", number = "5", pages = "663--669", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10055", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2002", } @Article{Fleisher:2002:TIB, author = "M. Fleisher and V. Stonkus and L. Leite and E. Lukevics", title = "Theoretical investigations of 1,4-butanediol and 2-butene-1,4-diol cyclodehydration using postprocessing visualization of quantum chemical calculation data", journal = j-IJQC, volume = "88", number = "5", pages = "670--675", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10218", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Nikiforov:2002:CPS, author = "I. S. Nikiforov and D. A. Filippov", title = "Calculation of a power spectrum and definition of wave functions of an ion {Cr$^{3+}$} in antiferromagnetic crystal {Cr$_2$O$_3$} in the model of a crystalline field", journal = j-IJQC, volume = "88", number = "5", pages = "676--680", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10219", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Mosyagin:2002:GMC, author = "N. S. Mosyagin and A. V. Titov and R. J. Buenker and H.-P. Liebermann and A. B. Alekseyev", title = "{GRECP\slash MRD-CI} calculations on the {Hg} atom and {HgH} molecule", journal = j-IJQC, volume = "88", number = "5", pages = "681--686", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10220", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2002", } @Article{Isaev:2002:GMC, author = "T. A. Isaev and N. S. Mosyagin and A. V. Titov and A. B. Alekseyev and R. J. Buenker", title = "{GRECP\slash 5e-MRD-CI} calculation of the electronic structure of {PbH}", journal = j-IJQC, volume = "88", number = "5", pages = "687--690", day = "20", month = jun, year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10221", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:09 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 May 2002", } @Article{Bandyopadhyay:2002:EIM, author = "K. Bandyopadhyay and K. Bhattacharyya and A. K. Bhattacharya", title = "Exploiting the interdependence of maximum entropy parameters in eigenvalue problems", journal = j-IJQC, volume = "88", number = "6", pages = "691--700", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10147", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:10 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Apr 2002", } @Article{Harris:2002:AET, author = "Frank E. Harris", title = "Analytic evaluation of two-center {STO} electron repulsion integrals via ellipsoidal expansion", journal = j-IJQC, volume = "88", number = "6", pages = "701--734", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10181", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:10 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Apr 2002", } @Article{Yalcin:2002:PHA, author = "Zeynel Yal{\c{c}}in and Mehmet {\c{S}}im{\c{s}}ek", title = "Potential harmonic approximation in atomic three-body systems with {Fues--Kratzer}-type potential", journal = j-IJQC, volume = "88", number = "6", pages = "735--741", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10170", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:10 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Apr 2002", } @Article{Bancewicz:2002:SDD, author = "Ma{\l}gorzata Bancewicz", title = "Spectral density distribution moments of a {Hamiltonian} of {$N$} coupled {Morse} oscillators: {The} large-{$N$} limit", journal = j-IJQC, volume = "88", number = "6", pages = "742--749", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10182", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:10 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2002", } @Article{Martinez-Magadan:2002:EQM, author = "J. M. Mart{\'\i}nez-Magad{\'a}n and A. Cu{\'a}n and M. Castro", title = "An embedded {QM\slash MM} study for different {SiO$_2$} \slash {Al$_2$O$_3$} ratios of the {HZSM-5} zeolite and for their interaction with $n$-heptane", journal = j-IJQC, volume = "88", number = "6", pages = "750--766", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10203", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Thu Sep 29 18:45:10 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2002", } @Article{Palafox:2002:TQC, author = "M. Alcolea Palafox and J. L. N{\'u}{\~n}ez and M. Gil", title = "Theoretical quantum chemical study of benzoic acid: {Geometrical} parameters and vibrational wavenumbers", journal = j-IJQC, volume = "89", number = "1", pages = "1--24", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10202", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:57 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2002", } @Article{Palafox:2002:QCS, author = "Mauricio Alcolea Palafox and Nerea Iza and Manuel Gil and Jos{\'e} Lu{\'\i}s N{\'u}{\~n}ez", title = "Quantum chemical study of several monocyclic complex $ \beta $-lactam {C-3}, {C-4}, and {N}-derivatives, and $ \beta $-ring model molecules", journal = j-IJQC, volume = "89", number = "1", pages = "25--47", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10204", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2002", } @Article{Salva:2002:TST, author = "Antoni Salv{\`a} and Josefa Donoso and Juan Frau and Francisco Mu{\~n}oz", title = "Theoretical studies on transimination of vitamin {B6} analogs", journal = j-IJQC, volume = "89", number = "1", pages = "48--56", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10188", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2002", } @Article{Nikolaev:2002:SPP, author = "A. V. Nikolaev and P. N. Dyachkov", title = "Solution of periodic {Poisson}'s equation and the {Hartree--Fock} approach for solids with extended electron states: {Application} to linear augmented plane wave method", journal = j-IJQC, volume = "89", number = "2", pages = "57--85", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10189", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Nikolaev:2003:ESP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2002", } @Article{Molawi:2002:LRD, author = "Kian Molawi and Aron J. Cohen and Nicholas C. Handy", title = "Left--right and dynamic correlation", journal = j-IJQC, volume = "89", number = "2", pages = "86--93", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10299", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jun 2002", } @Article{Nicolaides:2002:TAN, author = "Cleanthes A. Nicolaides", title = "Time asymmetry, nonexponential decay, and complex eigenvalues in the theory and computation of resonance states", journal = j-IJQC, volume = "89", number = "2", pages = "94--105", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10186", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2002", } @Article{Tian:2002:PTM, author = "Shan Xi Tian and Ke Zun Xu", title = "Prototropic tautomers of 5-methylcytosine and enthalpy changes of their protonation, deprotonation, and deamination: {Hybrid} density functional {B3LYP} study", journal = j-IJQC, volume = "89", number = "2", pages = "106--120", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10185", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jun 2002", } @Article{Salter:2002:TCP, author = "Edward A. Salter and A. Wierzbicki", title = "Two charged particles in a two-dimensional well", journal = j-IJQC, volume = "89", number = "3", pages = "121--128", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10303", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2002", } @Article{Matamala:2002:DCQ, author = "Adelio R. Matamala", title = "Discrete and continuum quantum states for the {Kratzer} oscillator", journal = j-IJQC, volume = "89", number = "3", pages = "129--134", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10201", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2002", } @Article{Castro:2002:MSC, author = "Alexandre T. Castro and Jose D. Figueroa-Villar", title = "Molecular structure, conformational analysis and charge distribution of pralidoxime: {Ab} initio and {DFT} studies", journal = j-IJQC, volume = "89", number = "3", pages = "135--146", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10302", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jun 2002", } @Article{Palafox:2002:SPM, author = "M. Alcolea Palafox and M. Gil and J. L. N{\'u}{\~n}ez and G. Tardajos", title = "Study of phenothiazine and {$N$}-methyl phenothiazine by infrared, {Raman}, $^1${H}-, and $^{13}${C}-{NMR} spectroscopies", journal = j-IJQC, volume = "89", number = "3", pages = "147--171", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10314", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jun 2002", } @Article{Persson:2002:QCP, author = "Petter Persson and Sten Lunell and Lars Ojam{\"a}e", title = "Quantum chemical prediction of the adsorption conformations and dynamics at {HCOOH}-covered {ZnO(1010)} surfaces", journal = j-IJQC, volume = "89", number = "3", pages = "172--180", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10316", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jul 2002", } @Article{Delchev:2002:PPS, author = "Yavor Delchev and Alia Tadjer", title = "Preface: {Proceedings of the Sixth European Workshop on Quantum Systems in Chemistry and Physics}", journal = j-IJQC, volume = "89", number = "4", pages = "181--182", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10300", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jul 2002", } @Article{Anonymous:2002:LPb, author = "Anonymous", title = "List of the participants", journal = j-IJQC, volume = "89", number = "4", pages = "183--189", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10301", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jun 2002", } @Article{Halasz:2002:TBF, author = "G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k and S. Suhai and I. Mayer", title = "Toward a {BSSE}-free description of strongly interacting systems", journal = j-IJQC, volume = "89", number = "4", pages = "190--197", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10286", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Hubac:2002:PCM, author = "I. Huba{\'c} and P. Mach and S. Wilson", title = "A posteriori corrections to multireference limited configuration interaction based on a {Brillouin--Wigner} perturbative analysis", journal = j-IJQC, volume = "89", number = "4", pages = "198--207", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10288", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jun 2002", } @Article{Li:2002:VPV, author = "Jiabo Li and Roy McWeeny", title = "{VB2000}: {Pushing} valence bond theory to new limits", journal = j-IJQC, volume = "89", number = "4", pages = "208--216", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10293", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2002", } @Article{Kuleff:2002:FSM, author = "A. I. Kuleff and Y. I. Delchev and P. Tz. Yotov and Tz. Mineva and J. Maruani", title = "Formulation of {Strutinsky}'s method for atomic systems in the extended {Kohn--Sham} scheme", journal = j-IJQC, volume = "89", number = "4", pages = "217--226", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10290", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2002", } @Article{Quiney:2002:DEA, author = "H. M. Quiney and V. N. Glushkov and S. Wilson", title = "The {Dirac} equation in the algebraic approximation: {VIII}. {Comparison} of finite basis set and finite element molecular {Dirac--Hartree--Fock} calculations for the {H$_2$}, {LiH}, and {BH} ground states", journal = j-IJQC, volume = "89", number = "4", pages = "227--236", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10294", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Glushkov:2002:DGB, author = "V. N. Glushkov and S. Wilson", title = "Distributed {Gaussian} basis sets: {Variationally} optimized $s$-type sets for {H$_2$}, {LiH}, and {BH}", journal = j-IJQC, volume = "89", number = "4", pages = "237--247", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10295", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jun 2002", } @Article{Mladenov:2002:QCS, author = "Iva{\"\i}lo M. Mladenov", title = "Quantization on curved surfaces", journal = j-IJQC, volume = "89", number = "4", pages = "248--254", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10292", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2002", } @Article{Kryachko:2002:ESD, author = "Eugene S. Kryachko and Ant{\'o}nio J. C. Varandas", title = "Existence of strictly diabatic basis sets for the two-state problem", journal = j-IJQC, volume = "89", number = "4", pages = "255--259", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10297", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jul 2002", } @Article{Tsaune:2002:VPG, author = "A. Y. Tsaune and Y. A. Podolyak and V. N. Glushkov and M. P. D'Yachenko", title = "Variational problem for ground and excited rovibronic states on the basis of a molecular {Hamiltonian} in the principal central axes", journal = j-IJQC, volume = "89", number = "4", pages = "260--267", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10269", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2002", } @Article{Kaplan:2002:PEP, author = "I. G. Kaplan", title = "Is the {Pauli} exclusive principle an independent quantum mechanical postulate?", journal = j-IJQC, volume = "89", number = "4", pages = "268--276", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10276", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2002", } @Article{Aquilanti:2002:HHP, author = "Vincenzo Aquilanti and Andrea Beddoni and Andrea Lombardi and Robert Littlejohn", title = "Hyperspherical harmonics for polyatomic systems: {Basis} set for kinematic rotations", journal = j-IJQC, volume = "89", number = "4", pages = "277--291", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10278", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2002", } @Article{Rashev:2002:CSA, author = "Svetoslav Rashev", title = "Complex symmetrized analysis of benzene vibrations", journal = j-IJQC, volume = "89", number = "4", pages = "292--298", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10280", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Bonatsos:2002:SDH, author = "Dennis Bonatsos and D. Lenis and P. P. Raychev and P. A. Terziev", title = "Supershells in deformed harmonic oscillators and atomic clusters", journal = j-IJQC, volume = "89", number = "4", pages = "299--312", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10282", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Bittner:2002:RQH, author = "Eric R. Bittner and Jeremy B. Maddox and Irene Burghardt", title = "Relaxation of quantum hydrodynamic modes", journal = j-IJQC, volume = "89", number = "4", pages = "313--321", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10283", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2002", } @Article{Tergiman:2002:CTM, author = "Y. S. Tergiman and F. Fraija and M. C. Bacchus-Montabonel", title = "Charge transfer mechanism in {N$^{4+}$} $+$ {He} and {B$^{3+}$} $+$ {He\slash H$_2$} ion--atom\slash molecule collisions", journal = j-IJQC, volume = "89", number = "4", pages = "322--328", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10285", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jun 2002", } @Article{Kryachko:2002:MOR, author = "Eugene S. Kryachko and Oksana Tishchenko and Minh Tho Nguyen", title = "Mechanism of the oxidation reaction of {Cu} with {N$_2$O} via nonadiabatic electron transfer", journal = j-IJQC, volume = "89", number = "4", pages = "329--340", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10296", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jul 2002", } @Article{Quinet:2002:IFD, author = "Olivier Quinet and Beno{\^\i}t Champagne", title = "Investigation of the frequency-dispersion effects on the {Raman} spectra of small polyenes", journal = j-IJQC, volume = "89", number = "4", pages = "341--348", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10270", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2002", } @Article{Shidlovskaya:2002:IEM, author = "E. K. Shidlovskaya", title = "Improved embedded molecular cluster model", journal = j-IJQC, volume = "89", number = "4", pages = "349--370", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10284", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Andreev:2002:MMH, author = "A. G. Andreev and M. Georgiev and M. S. Mladenova and V. Krastev", title = "Magnetic moments of hindered rotators by off-center impurity ions", journal = j-IJQC, volume = "89", number = "4", pages = "371--376", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10287", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jun 2002", } @Article{Bonatsos:2002:DSE, author = "D. Bonatsos and A. I. Kuleff and J. Maruani and P. P. Raychev and P. A. Terziev", title = "Derivation of shell effects and magic numbers in metal clusters by the application of {Strutinsky}'s method to the {Clemenger--Nilsson} and $q$-deformed {$3$-D} harmonic oscillator models", journal = j-IJQC, volume = "89", number = "4", pages = "377--388", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10291", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2002", } @Article{Markovits:2002:TIZ, author = "A. Markovits and C. Minot", title = "Theoretical investigation of the {Ziegler--Natta} catalysis in heterogeneous conditions", journal = j-IJQC, volume = "89", number = "4", pages = "389--396", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10268", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2002", } @Article{Ivanova:2002:TSI, author = "A. Ivanova and A. Tadjer and B. Radoev", title = "Theoretical study of insoluble polymer monolayers", journal = j-IJQC, volume = "89", number = "4", pages = "397--404", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10279", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2002", } @Article{Andreev:2002:VPS, author = "A. G. Andreev and M. D. Ivanovich and M. Georgiev", title = "Vibronic polarons: {Self-trapping}, local rotation, and band features", journal = j-IJQC, volume = "89", number = "4", pages = "405--418", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10281", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2002", } @Article{Hoffmann:2002:WCD, author = "Marcin Hoffmann and Jacek Rychlewski", title = "When, in the context of drug design, can a fluorine atom successfully substitute a hydroxyl group?", journal = j-IJQC, volume = "89", number = "4", pages = "419--427", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10277", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:21:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2002", } @Article{Temme:2002:SSC, author = "F. P. Temme", title = "Structural signs and carrier completeness of {Liouvillian} quasiparticle algebras: {Dual} group invariants for explicit {$ {\cal S}_n $}-auxiliary tensor labels via projective mappings applicable to {[A]$_{n \leq 20}$} {NMR} spin ensembles", journal = j-IJQC, volume = "89", number = "5", pages = "429--440", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10311", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2002", } @Article{Tran:2002:LBK, author = "Fabien Tran and Tomasz A. Weso{\l}owski", title = "Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation", journal = j-IJQC, volume = "89", number = "5", pages = "441--446", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10306", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2002", } @Article{Celik:2002:NMS, author = "Ercan {\c{C}}elik and Erdal Karaduman and Mustafa Bayram", title = "Numerical method to solve chemical differential-algebraic equations", journal = j-IJQC, volume = "89", number = "5", pages = "447--451", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10305", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2002", } @Article{Jacquemin:2002:CEL, author = "Denis Jacquemin and Joseph G. Fripiat and Beno{\^\i}t Champagne", title = "Convergence of exchange lattice summations in direct-space polymer calculations", journal = j-IJQC, volume = "89", number = "5", pages = "452--463", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10304", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2002", } @Article{Buck:2002:CGC, author = "Henk Buck", title = "Calculated geometries and charge distributions of $ 4 n $ and $ 4 n + 2 $ $ \pi $-ring systems linked with {$-$CH}: {An} asymmetric versus symmetric $ \pi $-delocalization", journal = j-IJQC, volume = "89", number = "5", pages = "464--476", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10347", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Fomina:2002:CCF, author = "Lioudmila Fomina and Abraham Reyes and Serguei Fomine", title = "Complexes of {C60} fullerene with simple donor molecules: {Theoretical} study", journal = j-IJQC, volume = "89", number = "5", pages = "477--483", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10317", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2002", } @Article{Su:2002:QCS, author = "Zhongmin Su and Yongqing Qiu and Hongmei Zhao and Rongshun Wang and Ruifeng Zhang and Jiacong Shen", title = "Quantum chemical study on ferromagnetic property on the {N,N}-dimethylaniline dimer radical cation", journal = j-IJQC, volume = "89", number = "5", pages = "484--488", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10318", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Alexander:2002:CUL, author = "S. A. Alexander and R. L. Coldwell", title = "Computing upper and lower bounds using {Monte Carlo} methods", journal = j-IJQC, volume = "89", number = "6", pages = "489--493", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10320", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Recamier:2002:CSA, author = "J. R{\'e}camier and P. Garc{\'\i}a de Le{\'o}n and R. J{\'a}uregui and A. Frank and O. Casta{\~n}os", title = "Coherent states for anharmonic diatomic molecules", journal = j-IJQC, volume = "89", number = "6", pages = "494--502", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10322", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Rees:2002:SH, author = "D. Rees and G. G. Hall", title = "Space hybrids", journal = j-IJQC, volume = "89", number = "6", pages = "503--513", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10334", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2002", } @Article{Anguiano:2002:ISC, author = "A. Anguiano and A. Cruz and V. Bertin and E. Poulain and S. Castillo", title = "Ab initio study of the {CuPt$_3$} cluster with {H$_2$} interaction", journal = j-IJQC, volume = "89", number = "6", pages = "514--524", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10310", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Branda:2002:DSE, author = "M. M. Branda and N. J. Castellani and S. H. Tarulli and O. V. Quinzani and E. J. Baran and R. H. Contreras", title = "{DFT} study of electronic structure of saccharin, thiosaccharin, and their respective ions: {Effects} of metal coordination on thiosaccharinate electronic structure", journal = j-IJQC, volume = "89", number = "6", pages = "525--534", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10308", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Srikanth:2002:RES, author = "K. Srikanth and V. R. Marathe and Manoj K. Mishra", title = "Role of electronic structure of ruthenium polypyridyl dyes in the photoconversion efficiency of dye-sensitized solar cells: {Semiempirical} investigation", journal = j-IJQC, volume = "89", number = "6", pages = "535--549", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10321", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2002", } @Article{Zhou:2002:DFC, author = "Zhengyu Zhou and Yuhui Qu and Aiping Fu and Benni Du and Faxin He and Hongwei Gao", title = "Density functional complete study of hydrogen bonding between the water molecule and the hydroxyl radical {(H$_2$O\dottedbond{}HO)}", journal = j-IJQC, volume = "89", number = "6", pages = "550--558", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10315", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:02:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Anonymous:2002:POL, author = "Anonymous", title = "{Per-Olov L{\"o}wdin} curriculum vitae", journal = j-IJQC, volume = "90", number = "1", pages = "1--11", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10096", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2002", } @Article{Ohrn:2002:I, author = "N. Yngve {\"O}hrn and John R. Sabin", title = "Introduction", journal = j-IJQC, volume = "90", number = "1", pages = "12--13", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.930", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2002", } @Article{Mujica:2002:PTT, author = "Vladimiro Mujica and Mark A. Ratner and Osvaldo Goscinski", title = "Partitioning technique and transport across molecular interfaces: {Many}-body effects", journal = j-IJQC, volume = "90", number = "1", pages = "14--19", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.926", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jun 2002", } @Article{Surjan:2002:CDP, author = "P{\'e}ter R. Surj{\'a}n and {\'A}gnes Szabados", title = "Constant denominator perturbative schemes and the partitioning technique", journal = j-IJQC, volume = "90", number = "1", pages = "20--26", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.935", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Bandyopadhyay:2002:LPT, author = "S. K. Bandyopadhyay and K. Bhattacharyya", title = "Logarithmic perturbation theory: {A} reappraisal", journal = j-IJQC, volume = "90", number = "1", pages = "27--36", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.993", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Fernandez:2002:CPT, author = "Francisco M. Fern{\'a}ndez", title = "On canonical perturbation theory in classical mechanics", journal = j-IJQC, volume = "90", number = "1", pages = "37--41", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10066", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2001", } @Article{Bracken:2002:EQM, author = "Paul Bracken and Jiri {\v{C}}{\'\i}{\v{z}}ek", title = "Evaluation of quantum mechanical perturbative sums in terms of quadratic surds and their use in the approximation of $ \zeta (3) / \pi^3 $", journal = j-IJQC, volume = "90", number = "1", pages = "42--53", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1803", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Mar 2002", } @Article{Adams:2002:IPT, author = "William H. Adams", title = "Intermolecular perturbation theory applied to an exactly solvable model", journal = j-IJQC, volume = "90", number = "1", pages = "54--62", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.977", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2002", } @Article{Mayer:2002:LMS, author = "I. Mayer", title = "On {L{\"o}wdin}'s method of symmetric orthogonalization", journal = j-IJQC, volume = "90", number = "1", pages = "63--65", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.981", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2002", } @Article{Sutcliffe:2002:SOP, author = "Brian Sutcliffe", title = "Some observations on {P.-O. L{\"o}wdin}'s definition of a molecule", journal = j-IJQC, volume = "90", number = "1", pages = "66--79", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1819", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Dec 2001", } @Article{Allen:2002:LCO, author = "Leland C. Allen and Eugene T. Knight", title = "The {L{\"o}wdin} challenge: {Origin} of the $ n + \ell, n $ ({Madelung}) rule for filling the orbital configurations of the periodic table", journal = j-IJQC, volume = "90", number = "1", pages = "80--88", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.965", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2002", } @Article{Mayer:2002:HFM, author = "I. Mayer", title = "{Hermitian} {Fock} matrix in the chemical {Hamiltonian} approach: {Fulfilling L{\"o}wdin}'s prediction", journal = j-IJQC, volume = "90", number = "1", pages = "89--91", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.982", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Weniger:2002:ATT, author = "Ernst Joachim Weniger", title = "Addition theorems as three-dimensional {Taylor} expansions. {II}. {B} functions and other exponentially decaying functions", journal = j-IJQC, volume = "90", number = "1", pages = "92--104", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.948", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2002", } @Article{Harris:2002:CBA, author = "Frank E. Harris", title = "Cumulant-based approximations to reduced density matrices", journal = j-IJQC, volume = "90", number = "1", pages = "105--113", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.997", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Feb 2002", } @Article{Guseinov:2002:NCO, author = "I. I. Guseinov", title = "New complete orthonormal sets of exponential-type orbitals and their application to translation of {Slater} orbitals", journal = j-IJQC, volume = "90", number = "1", pages = "114--118", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.927", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2002", } @Article{Safouhi:2002:TCN, author = "Hassan Safouhi and Philip Hoggan", title = "Three-center nuclear attraction, three-center two-electron {Coulomb} and hybrid integrals over {B} functions evaluated using the nonlinear {S} transformation", journal = j-IJQC, volume = "90", number = "1", pages = "119--135", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.962", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2002", } @Article{Oztekin:2002:CNA, author = "E. {\"O}ztekin and S. {\"O}zcan and M. Orbay and M. Yavuz", title = "Calculation of nuclear-attraction and modified overlap integrals using {Gegenbauer} coefficients", journal = j-IJQC, volume = "90", number = "1", pages = "136--143", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.983", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2002", } @Article{Blinder:2002:SSE, author = "S. M. Blinder", title = "Structure and self-energy of the electron", journal = j-IJQC, volume = "90", number = "1", pages = "144--147", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1806", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2001", } @Article{Bochicchio:2002:SEO, author = "Roberto C. Bochicchio and Horacio Grinberg", title = "Self-energy operator and self-energy fields in many-body systems: {Liouvillian} approach", journal = j-IJQC, volume = "90", number = "1", pages = "148--154", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10097", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2002", } @Article{Temme:2002:SAU, author = "F. P. Temme", title = "{SU(3)$ \times {\cal S}_{20} $} algebras for uniform spin-1 ensembles on {[$^2$H$^{12}$C]}$_{20}$, or {[$^{14}$N]$_{20}$}, dodecahedrane-type lattices and analogous isotopomeric {[M$_{20} $$ ^12$C$ _40$]} met - carb subensembles: {M} - based cardinalities and completeness of {${\cal S}_{20}$ } spin irreps, via hierarchical {${\cal C}^{\lambda \vdash(n = 20)\colon(M)}$ } designs of polyhedral combinatorics", journal = j-IJQC, volume = "90", number = "1", pages = "155--165", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.942", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Temme:2004:ESA}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2002", } @Article{Babic:2002:RDM, author = "D. Babi{\'c} and D. J. Klein and I. Lukovits and S. Nikoli{\'c} and N. Trinajsti{\'c}", title = "Resistance-distance matrix: {A} computational algorithm and its application", journal = j-IJQC, volume = "90", number = "1", pages = "166--176", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10057", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2001", } @Article{Whitten:2002:BEI, author = "J. L. Whitten", title = "Bounds on electrostatic interactions", journal = j-IJQC, volume = "90", number = "1", pages = "177--182", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.986", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2002", } @Article{Molski:2002:GEP, author = "Marcin Molski and Jerzy Konarski", title = "A generalized expansion of the potential energy of diatomic molecules", journal = j-IJQC, volume = "90", number = "1", pages = "183--187", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.978", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Nandy:2002:SDH, author = "Subhajit Nandy and Pinaki Chaudhury and S. P. Bhattacharyya", title = "Stochastic diagonalization of {Hamiltonian}: {A} genetic algorithm-based approach", journal = j-IJQC, volume = "90", number = "1", pages = "188--194", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.995", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Ilarraza-Lomeli:2002:CME, author = "A. C. Ilarraza-Lomel{\'\i} and M. N. Vald{\'e}s-Mart{\'\i}nez and A. L. Salas-Brito and R. P. Mart{\'\i}nez-y-Romero and H. N. N{\'u}{\~n}ez-Y{\'e}pez", title = "Calculation of matrix elements in relativistic quantum mechanics", journal = j-IJQC, volume = "90", number = "1", pages = "195--201", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10099", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Ilarraza-Lomeli:2003:ECM}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jan 2002", } @Article{Schmidt:2002:HOB, author = "P. P. Schmidt", title = "Harmonic oscillator basis functions and {Gaussian} model potentials for the analysis of anharmonic vibrations", journal = j-IJQC, volume = "90", number = "1", pages = "202--226", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10046", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2001", } @Article{Mathar:2002:MCT, author = "Richard J. Mathar", title = "Mutual conversion of three flavors of {Gaussian} type orbitals", journal = j-IJQC, volume = "90", number = "1", pages = "227--243", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10085", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See erratum \cite{Mathar:2010:EMC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2002", } @Article{Neto:2002:HAG, author = "A. Canal Neto and F. E. Jorge and R. Centoducatte", title = "Highly accurate {Gaussian} basis sets for some 14-electron diatomic systems", journal = j-IJQC, volume = "90", number = "1", pages = "244--249", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10106", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jan 2002", } @Article{Jankowski:2002:MSI, author = "K. Jankowski and K. Rubiniec", title = "Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. {IV}. {Single}-reference-state methods in applications to excited states", journal = j-IJQC, volume = "90", number = "1", pages = "250--261", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10074", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2001", } @Article{Nesbet:2002:TFT, author = "R. K. Nesbet", title = "{Thomas--Fermi} theory revisited", journal = j-IJQC, volume = "90", number = "1", pages = "262--265", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10061", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2001", } @Article{Englman:2002:HCF, author = "R. Englman and A. Yahalom and M. Baer", title = "Hierarchical construction of finite diabatic sets by {Mathieu} functions", journal = j-IJQC, volume = "90", number = "1", pages = "266--272", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10086", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2001", } @Article{Ohsaku:2002:QED, author = "Tadafumi Ohsaku and Shusuke Yamanaka and Daisuke Yamaki and Kizashi Yamaguchi", title = "Quantum electrodynamical density-matrix functional theory and group theoretical consideration of its solution", journal = j-IJQC, volume = "90", number = "1", pages = "273--281", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.940", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2002", } @Article{Liu:2002:RGA, author = "Shubin Liu", title = "Recurrent generation of approximate functionals in density functional theory", journal = j-IJQC, volume = "90", number = "1", pages = "282--290", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.939", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Massa:2002:NSA, author = "Lou Massa", title = "A note suggesting an approximation for the {Hohenberg} and {Kohn} functional", journal = j-IJQC, volume = "90", number = "1", pages = "291--293", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.924", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jun 2002", } @Article{Lindgren:2002:BOD, author = "Ingvar Lindgren and Sten Salomonson", title = "{Brueckner} orbitals and density-functional theory", journal = j-IJQC, volume = "90", number = "1", pages = "294--308", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.944", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2002", } @Article{Ayers:2002:LKE, author = "Paul W. Ayers and Robert G. Parr and Agnes Nagy", title = "Local kinetic energy and local temperature in the density-functional theory of electronic structure", journal = j-IJQC, volume = "90", number = "1", pages = "309--326", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.989", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Harbola:2002:MSP, author = "Manoj K. Harbola and K. D. Sen", title = "Modified {Slater} potential and its application to the ground-states and excited-states of atomic systems", journal = j-IJQC, volume = "90", number = "1", pages = "327--333", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.943", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2002", } @Article{Fuentealba:2002:ASD, author = "P. Fuentealba and Junia Melin", title = "Atomic spin-density polarization index and atomic spin-density information entropy distance", journal = j-IJQC, volume = "90", number = "1", pages = "334--341", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.994", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Ziesche:2002:CMH, author = "P. Ziesche", title = "Cumulant 2-matrix of the high-density electron gas and the density matrix functional theory", journal = j-IJQC, volume = "90", number = "1", pages = "342--354", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.969", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Herbert:2002:CTE, author = "John M. Herbert and John E. Harriman", title = "Comparison of two-electron densities reconstructed from one-electron density matrices", journal = j-IJQC, volume = "90", number = "1", pages = "355--369", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.966", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2002", } @Article{Yamaguchi:2002:AIS, author = "Kizashi Yamaguchi and Takashi Kawakami and Yu Takano and Yasutaka Kitagawa and Yoshifumi Yamashita and Harunori Fujita", title = "Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters {(R)$_N$}: {Allyl} radical cluster {$ (N = 2 {\rm - -}10)$} and hydrogen radical cluster {$ (N = 50)$}", journal = j-IJQC, volume = "90", number = "1", pages = "370--385", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.979", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Nasluzov:2002:DFE, author = "Vladimir A. Nasluzov and Vladimir V. Rivanenkov and Alexey M. Shor and Konstantin M. Neyman and Uwe Birkenheuer and Notker R{\"o}sch", title = "Density functional embedded cluster calculations on {Lewis} acid centers of the {$ \alpha $-Al$_2$O$_3$}(0001) surface: {Adsorption} of a {CO} probe", journal = j-IJQC, volume = "90", number = "1", pages = "386--402", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.988", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jan 2002", } @Article{Charro:2002:STE, author = "E. Charro and I. Mart{\'\i}n", title = "Systematic trends in {E2} transitions along the sodium isoelectronic sequence", journal = j-IJQC, volume = "90", number = "1", pages = "403--409", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10030", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Oct 2001", } @Article{Ishikawa:2002:ELP, author = "Yasuyuki Ishikawa and Marius J. Vilkas", title = "Energy levels of the 4 s$^2$ 4 p$^2$ states of germanium and germaniumlike ions", journal = j-IJQC, volume = "90", number = "1", pages = "410--418", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10107", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2002", } @Article{Lohr:2002:MLT, author = "Lawrence L. Lohr and S. M. Blinder", title = "Models for low-temperature helium dimers and trimers", journal = j-IJQC, volume = "90", number = "1", pages = "419--423", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1807", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2001", } @Article{Shapley:2002:IPG, author = "Warwick A. Shapley and Jeffrey R. Reimers and Noel S. Hush", title = "{INDO}\slash {S} parameters for gold", journal = j-IJQC, volume = "90", number = "1", pages = "424--438", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10058", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2001", } @Article{Beck:2002:ICE, author = "Donald R. Beck", title = "Important correlation effects for the {Er$^{3+}$ $ 4 f^{114}$S$_{3 / 2}$ $ \rightarrow $ $^4$I$_{15 / 2}$} laser transition energy", journal = j-IJQC, volume = "90", number = "1", pages = "439--444", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.991", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jan 2002", } @Article{Gross:2002:CDA, author = "Kevin C. Gross and Paul G. Seybold and Christopher M. Hadad", title = "Comparison of different atomic charge schemes for predicting p {K$_a$} variations in substituted anilines and phenols", journal = j-IJQC, volume = "90", number = "1", pages = "445--458", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10108", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2002", } @Article{Politzer:2002:AME, author = "Peter Politzer and Pat Lane and Monica C. Concha", title = "Atomic and molecular energies in terms of electrostatic potentials at nuclei", journal = j-IJQC, volume = "90", number = "1", pages = "459--463", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10105", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jan 2002", } @Article{Lazzeretti:2002:NES, author = "Paolo Lazzeretti", title = "Nuclear electromagnetic shieldings via charge and current density functions", journal = j-IJQC, volume = "90", number = "1", pages = "464--471", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.999", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Bruna:2002:THC, author = "Pablo J. Bruna and Friedrich Grein", title = "Trends in hyperfine coupling constants and electron-spin $g$ factors for {$X$} diatomics with $1$, $3$, and $5$ valence electrons", journal = j-IJQC, volume = "90", number = "1", pages = "472--481", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.996", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Feb 2002", } @Article{Karamanis:2002:EQH, author = "Panaghiotis Karamanis and George Maroulis", title = "Electric quadrupole and hexadecapole moments for {X$_2$ C CX$_2$}, {X} = {H}, {F}, {Cl}, {Br}, and {I}", journal = j-IJQC, volume = "90", number = "2", pages = "483--490", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.941", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2002", } @Article{Sen:2002:SDQ, author = "K. D. Sen and B. Mayer and P. C. Schmidt and Jorge Garza and Rubicelia Vargas and Alberto Vela", title = "Static dipole and quadrupole polarizability of confined hydrogen atom with {$ Z = N / 3 (N = 1 {\rm - -} 5) $}", journal = j-IJQC, volume = "90", number = "2", pages = "491--496", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.946", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2002", } @Article{Soscun:2002:IDF, author = "Humberto Sosc{\'u}n and Javier Hern{\'a}ndez and Ram{\'o}n Escobar and Carlos Toro-Mendoza and Ysa{\'\i}as Alvarado and Alan Hinchliffe", title = "Ab initio and density functional theory calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene", journal = j-IJQC, volume = "90", number = "2", pages = "497--506", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.931", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2002", } @Article{Liao:2002:SSS, author = "Hsin-Yi Liao and San-Yan Chu", title = "Structural symmetry study of some bis-adduct of an acceptor with two donors", journal = j-IJQC, volume = "90", number = "2", pages = "507--515", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.929", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jun 2002", } @Article{Sorensen:2002:VSC, author = "Thomas E. Sorensen and Walter B. England", title = "Valence states of the cyano radical {Feynman}'s way", journal = j-IJQC, volume = "90", number = "2", pages = "516--533", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.928", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2002", } @Article{Doerksen:2002:BOH, author = "Robert J. Doerksen and Ajit J. Thakkar", title = "Bond orders in heteroaromatic rings", journal = j-IJQC, volume = "90", number = "2", pages = "534--540", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.998", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2002", } @Article{Larin:2002:DBC, author = "Alexander V. Larin and Dmitrii N. Trubnikov and Daniel P. Vercauteren", title = "Differences between the {CO} and {NO} properties for stability of alkali metal complexes {Me(XO)$_n^+$}, {X $=$ C or N}", journal = j-IJQC, volume = "90", number = "2", pages = "541--548", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.984", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2002", } @Article{Sakai:2002:TAC, author = "Shogo Sakai", title = "Theoretical analysis of cyclic reaction mechanisms of two ethylenes", journal = j-IJQC, volume = "90", number = "2", pages = "549--554", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10062", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Dec 2001", } @Article{Benkova:2002:RCO, author = "Zuzana Benkova and Juraj K{\'o}{\v{n}}a and Gudrun Gann and Walter M. F. Fabian", title = "Redox chemistry of organoselenium compounds: {Ab} initio and density functional theory calculations on model systems for transition states and intermediates of the redox cycle of selenoenzymes", journal = j-IJQC, volume = "90", number = "2", pages = "555--565", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.971", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Feb 2002", } @Article{Lee:2002:IRR, author = "H. Y. Lee and A. M. Mebel and S. H. Lin", title = "An ab {initio\slash Rice--Ramsperger--Kassel--Marcus} study of photodissociation of carbonyl cyanide", journal = j-IJQC, volume = "90", number = "2", pages = "566--574", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.937", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Martins:2002:TIS, author = "J{\~a}o B. L. Martins and Marco A. Perez and Carlos H. T. P. Silva and C. A. Taft and M. Arissawa and Elson Longo and P. C. Mello and Fulvia M. L. G. Stamato and J. G. R. Tostes", title = "Theoretical ab initio study of ranitidine", journal = j-IJQC, volume = "90", number = "2", pages = "575--586", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.987", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Feb 2002", } @Article{Delhalle:2002:ECE, author = "Joseph Delhalle and Joseph G. Fripiat and Frank E. Harris", title = "Exchange contributions in the electronic structure of systems with {1D-periodicity}: {Importance} and computation", journal = j-IJQC, volume = "90", number = "2", pages = "587--593", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10047", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2001", } @Article{Jug:2002:GPB, author = "Karl Jug and Bernd Zimmermann and Andreas M. K{\"o}ster", title = "Growth pattern and bonding of copper clusters", journal = j-IJQC, volume = "90", number = "2", pages = "594--602", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.976", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Feb 2002", } @Article{DeOliveira:2002:SEP, author = "Marcos A. {De Oliveira} and H{\'e}lio F. {Dos Santos} and Wagner B. {De Almeida}", title = "Structure and electronic properties of cyanothiophene derivatives: {A} theoretical ab initio and {DFT} study", journal = j-IJQC, volume = "90", number = "2", pages = "603--610", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10041", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Oct 2001", } @Article{Malli:2002:PER, author = "Gulzari L. Malli", title = "Prediction of the existence of radon carbonyl: {RnCO}", journal = j-IJQC, volume = "90", number = "2", pages = "611--615", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.963", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Jensen:2002:BQS, author = "Morten {\O}stergaard Jensen and Thorstein Thorsteinsson and Aage E. Hansen", title = "Benzocyclobutadiene: {The} question of structures, magnetic shieldings, and aromatic character", journal = j-IJQC, volume = "90", number = "2", pages = "616--628", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.990", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Boudreaux:2002:QSM, author = "Edward A. Boudreaux and Eric Baxter", title = "{QR}--{SCMEH}--{MO} calculations on {NdO} and {UO}", journal = j-IJQC, volume = "90", number = "2", pages = "629--633", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.973", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Quintao:2002:TSH, author = "Andr{\'e}a Dias Quint{\~a}o and Kaline Coutinho and Sylvio Canuto", title = "Theoretical study of the hydrogen bond interaction between methylene blue and water and possible role on energy transfer for photodynamics", journal = j-IJQC, volume = "90", number = "2", pages = "634--640", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10059", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2002", } @Article{Alagona:2002:III, author = "Giuliano Alagona and Caterina Ghio", title = "Interplay of intra- and intermolecular {H}-bonds for the addition of a water molecule to the neutral and {N}-protonated forms of noradrenaline", journal = j-IJQC, volume = "90", number = "2", pages = "641--656", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.964", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Goodman:2002:DDE, author = "Lionel Goodman and Vojislava Pophristic and Windy Wang", title = "Does digermane exhibit free rotation? {A} test of barrier theory", journal = j-IJQC, volume = "90", number = "2", pages = "657--662", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.961", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2002", } @Article{Liao:2002:ESE, author = "Hsin-Yi Liao and Ming-Der Su and San-Yan Chu", title = "An examination of substituent effects on the stabilization of a silicon--selenium double bond", journal = j-IJQC, volume = "90", number = "2", pages = "663--668", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.953", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2002", } @Article{Duan:2002:DMI, author = "Guilin Duan and Vedene H. {Smith, Jr.} and Donald F. Weaver", title = "Data mining, ab initio, and molecular mechanics study on conformation of phenylalanine and its interaction with neighboring backbone amide groups in proteins", journal = j-IJQC, volume = "90", number = "2", pages = "669--683", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.956", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Mar 2002", } @Article{Porter:2002:OTV, author = "L. E. Porter", title = "Observed trends in values of target mean excitation energy and {Barkas}-effect parameter extracted from stopping power measurements", journal = j-IJQC, volume = "90", number = "2", pages = "684--688", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10063", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2001", } @Article{Boczar:2002:TMI, author = "Marek Boczar and Marek J. W{\'o}jcik and Krzysztof Szczeponek and Dorota Jamr{\'o}z and Susumu Ikeda", title = "Theoretical modeling of infrared spectra of salicylaldehyde and its deuterated derivatives", journal = j-IJQC, volume = "90", number = "2", pages = "689--698", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.934", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2002", } @Article{Yannouleas:2002:MFM, author = "Constantine Yannouleas and Uzi Landman", title = "Magnetic-field manipulation of chemical bonding in artificial molecules", journal = j-IJQC, volume = "90", number = "2", pages = "699--708", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.980", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2002", } @Article{Kirtman:2002:CPH, author = "Bernard Kirtman and Beno{\^\i}t Champagne and Feng Long Gu and David M. Bishop", title = "Coupled-perturbed {Hartree--Fock} treatment of infinite periodic systems: {Application} to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains", journal = j-IJQC, volume = "90", number = "2", pages = "709--718", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.951", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Scofield:2002:QDM, author = "D. F. Scofield and T. C. Collins", title = "Quantum dynamical manifolds: {Applications} to excitonic coupled high temperature superconductivity", journal = j-IJQC, volume = "90", number = "2", pages = "719--750", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.936", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2002", } @Article{Pascual:2002:NGS, author = "Jos{\'e} Luis Pascual and Zoila Barandiar{\'a}n and Luis Seijo", title = "On the nature of the ground state of {Cr(V)} defects in {YVO$_4$}: {An} ab initio model potential embedded-cluster study", journal = j-IJQC, volume = "90", number = "2", pages = "751--758", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.925", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jun 2002", } @Article{Micha:2002:DDM, author = "David A. Micha and Brian Thorndyke", title = "Dissipative dynamics in many-atom systems: {A} density matrix treatment", journal = j-IJQC, volume = "90", number = "2", pages = "759--771", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.945", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jun 2002", } @Article{Okuno:2002:TEE, author = "Yoshishige Okuno and Shinro Mashiko", title = "A theory of excitation--energy transfer regarded as nonadiabatic transition and its comparison to {F{\"o}rster}'s theory", journal = j-IJQC, volume = "90", number = "2", pages = "772--777", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10048", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Oct 2001", } @Article{Paikeday:2002:PPA, author = "Joseph M. Paikeday and Jason Alexander", title = "Polarization potential for e-argon scattering by differential scattering minimization at intermediate energies", journal = j-IJQC, volume = "90", number = "2", pages = "778--785", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.932", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{FernandesdeOliveira:2002:MDS, author = "C{\'e}sar Augusto {Fernandes de Oliveira} and Cristiano Ruch Werneck Guimar{\~a}es and Ricardo Bicca de Alencastro", title = "Molecular dynamics study on liquid 1-octanol. {Part} 2. {Water}-saturated 1-octanol solution", journal = j-IJQC, volume = "90", number = "2", pages = "786--791", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.992", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2002", } @Article{Ritchie:2002:UFF, author = "Burke Ritchie and Merle E. Riley", title = "Use of fast {Fourier} transform computational methods in electron scattering", journal = j-IJQC, volume = "90", number = "2", pages = "792--798", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.938", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2002", } @Article{Chernyak:2002:GPC, author = "Vladimir Chernyak and Shaul Mukamel", title = "Geometric picture for coupled electron--nuclear dynamics", journal = j-IJQC, volume = "90", number = "2", pages = "799--811", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.949", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jun 2002", } @Article{Datta:2002:RDP, author = "Sambhu N. Datta and Anirban Misra", title = "Relativistic dynamics of positronium atom in uniform magnetic field", journal = j-IJQC, volume = "90", number = "2", pages = "812--821", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.972", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Mar 2002", } @Article{Doruker:2002:IFD, author = "Pemra Doruker and Robert L. Jernigan and Isabelle Navizet and Rigoberto Hernandez", title = "Important fluctuation dynamics of large protein structures are preserved upon coarse-grained renormalization", journal = j-IJQC, volume = "90", number = "2", pages = "822--837", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.955", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Ladik:2002:HCN, author = "J. Ladik and Y.-J. Ye", title = "Hopping conductivity in nucleotide base stacks", journal = j-IJQC, volume = "90", number = "2", pages = "838--847", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1117", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Sep 2001", } @Article{Randic:2002:GTC, author = "Milan Randi{\'c}", title = "A graph theoretical characterization of proteomics maps", journal = j-IJQC, volume = "90", number = "2", pages = "848--858", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10060", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2001", } @Article{Mercero:2002:AII, author = "Jose M. Mercero and Jon M. Matxain and Xabier Lopez and Joseph E. Fowler and Jesus M. Ugalde", title = "Aluminum {(III)} interactions with the side chains of aromatic aminoacids", journal = j-IJQC, volume = "90", number = "2", pages = "859--881", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.952", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2002", } @Article{Mora:2002:IQM, author = "M. A. Mora and A. Raya and M. A. Mora-Ramirez", title = "Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of {L}-ascorbic acid", journal = j-IJQC, volume = "90", number = "2", pages = "882--887", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.950", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2002", } @Article{Vasilescu:2002:QMM, author = "D. Vasilescu and R. Girma", title = "Quantum molecular modeling of quercetin --- {Simulation} of the interaction with the free radical {t-BuOO$^\cdot $}", journal = j-IJQC, volume = "90", number = "2", pages = "888--902", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1801", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Russo:2002:IBM, author = "Nino Russo and Emilia Sicilia and Marirosa Toscano and Andr{\`e} Grand", title = "On the interaction between manganese cation {(Mn$^{2+}$)} and the nucleic acid bases {(T, U, C, A, G)} in the gas phase", journal = j-IJQC, volume = "90", number = "2", pages = "903--909", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.954", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2002", } @Article{Kryachko:2002:OSP, author = "Eugene S. Kryachko", title = "The origin of spontaneous point mutations in {DNA} via {L{\"o}wdin} mechanism of proton tunneling in {DNA} base pairs: {Cure} with covalent base pairing", journal = j-IJQC, volume = "90", number = "2", pages = "910--923", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.975", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2002", } @Article{Batista:2002:IPC, author = "H{\'e}lcio J. Batista and Ricardo L. Longo", title = "Improved point-charge model within the {INDO\slash S-CI} method for describing the ligand excited states of lanthanide coordination compounds", journal = j-IJQC, volume = "90", number = "2", pages = "924--932", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10031", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Nov 2001", } @Article{Chass:2002:TCP, author = "Gregory A. Chass and Michelle A. Sahai and Jacqueline M. S. Law and Sandor Lovas and {\"O}d{\"o}n Farkas and Andras Perczel and Jean-Louis Rivail and Imre G. Csizmadia", title = "Toward a computed peptide structure database: {The} role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database", journal = j-IJQC, volume = "90", number = "2", pages = "933--968", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.947", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2002", } @Article{Bors:2002:MAP, author = "Wolf Bors and Snjezana P. Kazazic and Christa Michel and Vessela D. Kortenska and Kurt Stettmaier and Leo Klasinc", title = "Methoxyphenols---antioxidant principles in food plants and spices: {Pulse} radiolysis, {EPR} spectroscopy, and density functional theory calculations", journal = j-IJQC, volume = "90", number = "2", pages = "969--979", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.985", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2002", } @Article{Guseinov:2002:UAT, author = "I. I. Guseinov", title = "Unified analytical treatment of one-electron multicenter integrals of central and noncentral potentials over {Slater} orbitals", journal = j-IJQC, volume = "90", number = "2", pages = "980--985", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.957", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2002", } @Article{Anonymous:2002:JSKa, author = "Anonymous", title = "{J{\'o}zef Stanislaw Kwiatkowski}, photo", journal = j-IJQC, volume = "90", number = "3", pages = "987--987", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10424", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Szudy:2002:JSS, author = "J{\'o}zef Szudy", title = "{J{\'o}zef Stanislaw (``Staszek'') Kwiatkowski}, (1936 to 2000)", journal = j-IJQC, volume = "90", number = "3", pages = "991--994", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10231", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jun 2002", } @Article{Person:2002:QME, author = "Willis B. Person and Krystyna Szczepaniak and Jozef S. Kwiatkowski", title = "Quantum mechanical and experimental infrared and {Raman} studies of 1-methyluracil and its hydrogen-bonded dimer", journal = j-IJQC, volume = "90", number = "3", pages = "995--1020", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10261", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2002", } @Article{Bednarz:2002:FCA, author = "Eugeniusz Bednarz and Miros{\l}aw Bylicki", title = "Fast convergent approach for computing atomic resonances", journal = j-IJQC, volume = "90", number = "3", pages = "1021--1030", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10312", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2002", } @Article{Pittner:2002:FRS, author = "Ji{\v{r}}{\'\i} Pittner and Petr {\v{C}}{\'a}rsky and Ivan Huba{\v{c}}", title = "Four- and 8-reference state-specific {Brillouin--Wigner} coupled-cluster method: {Study} of the singlet oxygen", journal = j-IJQC, volume = "90", number = "3", pages = "1031--1037", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10325", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Klos:2002:ICM, author = "Jacek K{\l}os and Grzegorz Cha{\l}asi{\'n}ski and M. M. Szcz{\k{e}}{\'s}niak", title = "Ab initio calculations and modeling of three-dimensional adiabatic and diabatic potential energy surfaces of {F($^2$P)\dottedbond{}H$_2$} {($^1 \Sigma^+$)} {van der Waals} complex", journal = j-IJQC, volume = "90", number = "3", pages = "1038--1048", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10328", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Aug 2002", } @Article{Cioslowski:2002:CHR, author = "Jerzy Cioslowski and Agnieszka Szarecka and David Moncrieff", title = "Conformations of the {S$_5^+$} and {S$_6^+$} homocyclic radical cations", journal = j-IJQC, volume = "90", number = "3", pages = "1049--1054", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10330", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Aug 2002", } @Article{Fabian:2002:SCM, author = "J{\"u}rgen Fabian and B. Andes {Hess, Jr.}", title = "Sulfur-containing mesoionic compounds: {Theoretical} study on structure and properties", journal = j-IJQC, volume = "90", number = "3", pages = "1055--1063", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10226", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jun 2002", } @Article{Hess:2002:HSM, author = "B. Andes {Hess, Jr.}", title = "1,5-hydrogen shifts in methyl-1,3-cycloheptadienes", journal = j-IJQC, volume = "90", number = "3", pages = "1064--1070", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10257", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Hobza:2002:HIB, author = "Pavel Hobza", title = "{N-H\dottedbond{}F} improper blue-shifting {H}-bond", journal = j-IJQC, volume = "90", number = "3", pages = "1071--1074", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10313", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2002", } @Article{Jaskolski:2002:AM, author = "W. Jask{\'o}lski and G. W. Bryant and J. Planelles and M. Zieli{\'n}ski", title = "Artificial molecules", journal = j-IJQC, volume = "90", number = "3", pages = "1075--1082", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10331", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Aug 2002", } @Article{Janowski:2002:ICN, author = "Tomasz Janowski and Micha{\l} Jaszu{\'n}ski", title = "Ab initio calculations of the {NMR} properties of the {NH$_3$} {\ldots} {HH$_2$ O} complex", journal = j-IJQC, volume = "90", number = "3", pages = "1083--1090", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10225", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2002", } @Article{Karwowski:2002:RBP, author = "Jacek Karwowski and Norbert Flocke", title = "Relations between {Pariser--Parr--Pople} and {Heisenberg} models", journal = j-IJQC, volume = "90", number = "3", pages = "1091--1098", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10260", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2002", } @Article{Lovallo:2002:IMC, author = "Christopher C. Lovallo and Mariusz Klobukowski", title = "Improved model core potentials: {Application} to the thermochemistry of organoxenon complexes", journal = j-IJQC, volume = "90", number = "3", pages = "1099--1107", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10256", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Aug 2002", } @Article{Berski:2002:CLH, author = "S{\l}awomir Berski and Zdzis{\l}aw Latajka", title = "Comparison of lithium and hydrogen bonds in {(X\dottedbond{}Li\dottedbond{}X)$^-$} and {(X\dottedbond{}H\dottedbond{}X)$^-$ (X F, Cl and Br)} complexes: {Topological} analysis of electron localization function", journal = j-IJQC, volume = "90", number = "3", pages = "1108--1120", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10227", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jun 2002", } @Article{Hill:2002:CDI, author = "Glake A. Hill and Gareth Forde and Leonid Gorb and Jerzy Leszczynski", title = "{cis-Diamminedichloropalladium} and its interaction with guanine and guanine--cytosine base pair", journal = j-IJQC, volume = "90", number = "3", pages = "1121--1128", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10255", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2002", } @Article{Ginalski:2002:DCP, author = "Krzysztof Ginalski and Pawel Grochowski and Bogdan Lesyng and David Shugar", title = "{DFT} calculations and parameterization of the approximate valence bond method to describe the phosphoryl transfer reaction in a model system", journal = j-IJQC, volume = "90", number = "3", pages = "1129--1139", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10259", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2002", } @Article{Olbert-Majkut:2002:MID, author = "Adriana Olbert-Majkut and Zofia Mielke and Robert Wieczorek and Zdzis{\l}aw Latajka", title = "Matrix isolation and {DFT} studies of nitrous acid complexes with nitrogen dioxide", journal = j-IJQC, volume = "90", number = "3", pages = "1140--1150", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10228", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jun 2002", } @Article{Struniewicz:2002:TSH, author = "Cezary Struniewicz and Anne Milet and Joanna Sadlej and Robert Moszynski", title = "Theoretical study of the hydrogen chloride trihydrate", journal = j-IJQC, volume = "90", number = "3", pages = "1151--1162", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10324", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Aug 2002", } @Article{Rostkowska:2002:NMA, author = "Hanna Rostkowska and Leszek Lapinski and Maciej J. Nowak and Ludwik Adamowicz", title = "Normal mode analysis of the vibrational spectrum of {tropolone---A} molecule with seven-membered ring", journal = j-IJQC, volume = "90", number = "3", pages = "1163--1173", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10327", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Nowak:2002:DFS, author = "W. Nowak and Y. Ohtsuka and J. Hasegawa and H. Nakatsuji", title = "Density functional study on geometry and electronic structure of nitrile hydratase active site model", journal = j-IJQC, volume = "90", number = "3", pages = "1174--1187", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10332", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Orlikowski:2002:EWR, author = "Tadeusz Orlikowski", title = "Energies and widths of the resonance states of the {He} ion", journal = j-IJQC, volume = "90", number = "3", pages = "1188--1190", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10258", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Sadlej:2002:ISB, author = "Joanna Sadlej", title = "Ab initio study of bending modes in water cage clusters, {(H$_2$ O)$_n$}, n 6--10", journal = j-IJQC, volume = "90", number = "3", pages = "1191--1205", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10229", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2002", } @Article{Smentek:2002:TCE, author = "Lidia Smentek", title = "Two-center exchange interactions in rare earth doped materials", journal = j-IJQC, volume = "90", number = "3", pages = "1206--1214", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10230", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2002", } @Article{Burcl:2002:ICM, author = "Rudolf Burcl and M. M. Szcz{\k{e}}{\'s}niak and Jacek K{\l}os and Grzegorz Cha{\l}asi{\'n}ski and S{\l}awomir M. Cybulski", title = "Ab initio calculations and modeling of three-body forces in {Ar$_2$H$_2$O}", journal = j-IJQC, volume = "90", number = "3", pages = "1215--1231", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10326", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Sindelka:2002:PES, author = "Milan {\v{S}}indelka and Vladim{\'\i}r {\v{S}}pirko and Jan Urban and Pavel Mach and Jerzy Leszczynski", title = "Potential energy surface and ro-vibrational energies of {Ne} in the ground electronic state", journal = j-IJQC, volume = "90", number = "3", pages = "1232--1239", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10329", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Jansik:2002:DMC, author = "Branislav Jans{\'\i}k and Vladim{\'\i}r Kell{\"o} and Miroslav Urban", title = "Dipole moments calculations of transition metal mononitrides: {ScN}, {TiN}, {VN}, and {CrN}: {Limits} of the {CCSD(T)} method", journal = j-IJQC, volume = "90", number = "3", pages = "1240--1248", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10323", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Wybourne:2002:BFO, author = "Brian G. Wybourne", title = "Bosons and fermions in a one-dimensional harmonic oscillator potential", journal = j-IJQC, volume = "90", number = "3", pages = "1249--1252", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10224", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2002", } @Article{Anonymous:2002:JSKb, author = "Anonymous", title = "{J{\'o}zef Stanis{\l}aw Kwiatkowski}: {List} of publications", journal = j-IJQC, volume = "90", number = "3", pages = "1253--1264", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10371", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Aug 2002", } @Article{Anonymous:2002:I, author = "Anonymous", title = "Introduction", journal = j-IJQC, volume = "90", number = "4-5", pages = "1265--1265", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10428", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2002", } @Article{Anonymous:2002:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "90", number = "4-5", pages = "1266--1288", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10445", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Oct 2002", } @Article{Weatherford:2002:DPD, author = "Charles A. Weatherford and Eddie Red and Albert {Wynn III}", title = "Designer polynomials, discrete variable representations, and the {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "90", number = "4-5", pages = "1289--1294", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10356", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Oct 2002", } @Article{Clementi:2002:HCM, author = "E. Clementi and G. Corongiu", title = "{HF}--{CC} model for atoms and molecules", journal = j-IJQC, volume = "90", number = "4-5", pages = "1295--1308", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10353", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Surjan:2002:NPT, author = "P{\'e}ter R. Surj{\'a}n and {\'A}gnes Szabados and Zsolt Szekeres", title = "Nonsymmetrical perturbation theory for improving coupled-cluster wave functions", journal = j-IJQC, volume = "90", number = "4-5", pages = "1309--1320", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10382", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Sawae:2002:QRW, author = "Ryuichi Sawae and Toshio Sakata and Kenichi Takarabe and Minaru Tei and Youichi Mizuno and Yoshiyuki Mori and Yoshinori Manmoto", title = "Quantum random walks on the set of contingency tables", journal = j-IJQC, volume = "90", number = "4-5", pages = "1321--1325", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10383", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Oct 2002", } @Article{Delhalle:2002:VPF, author = "Joseph Delhalle and Joseph G. Fripiat and Frank E. Harris", title = "Virtues and potentialities of the {Fourier} transform method for electronic structure calculations of {$1$-D} periodic systems at the {Hartree--Fock} level and beyond", journal = j-IJQC, volume = "90", number = "4-5", pages = "1326--1333", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10366", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Mishra:2002:TSA, author = "Manoj K. Mishra and Arun Venkatnathan", title = "Treatment of shape and {Auger} resonances using the dilated electron propagator", journal = j-IJQC, volume = "90", number = "4-5", pages = "1334--1347", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10367", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Donoso:2002:CTB, author = "Arnaldo Donoso and Craig C. Martens", title = "Classical trajectory-based approaches to solving the quantum {Liouville} equation", journal = j-IJQC, volume = "90", number = "4-5", pages = "1348--1360", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10377", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Alferova:2002:MEV, author = "T. Alferova and N. Elander", title = "{$S$}-matrix expansions in view of complex dilation theories", journal = j-IJQC, volume = "90", number = "4-5", pages = "1361--1367", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10368", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Porter:2002:AMS, author = "L. E. Porter and J. R{\"a}is{\"a}nen and F. Munnik", title = "Analysis of measurements of stopping powers of formvar, polyimide, polysulfone, and vyns for $ 3.6 $ to $ 10.5 $ {MeV} {$^7$Li} ions", journal = j-IJQC, volume = "90", number = "4-5", pages = "1368--1377", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10378", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2002", } @Article{Guillaume:2002:EEF, author = "Maxime Guillaume and Edith Botek and Beno{\^\i}t Champagne and Fr{\'e}d{\'e}ric Castet and Laurent Ducasse", title = "Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters", journal = j-IJQC, volume = "90", number = "4-5", pages = "1378--1387", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10355", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2002", } @Article{Larsson:2002:QRC, author = "Per-Erik Larsson and Nessima Salhi-Benachenhou and Xicheng Dong and Sten Lunell", title = "Quadricyclane radical cation isomerization reactions: a theoretical study", journal = j-IJQC, volume = "90", number = "4-5", pages = "1388--1395", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10365", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Hollingsworth:2002:SEE, author = "Chad A. Hollingsworth and Paul G. Seybold and Christopher M. Hadad", title = "Substituent effects on the electronic structure and {pK$_a$} of benzoic acid", journal = j-IJQC, volume = "90", number = "4-5", pages = "1396--1403", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10362", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Neyman:2002:HBE, author = "Konstantin M. Neyman and Dmitri I. Ganyushin and {\v{Z}}ilvinas Rinkevi{\v{c}}ius and Notker R{\"o}sch", title = "Hydrogen-bonding effects on electronic $g$-tensors of semiquinone anion radicals: {Relativistic} density functional investigation", journal = j-IJQC, volume = "90", number = "4-5", pages = "1404--1413", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10354", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2002", } @Article{Shillady:2002:ECS, author = "Donald D. Shillady and John Craig and Sarah Rutan and Bijan Rao", title = "Explicitly correlated {SCF} study of anharmonic vibrations in {(H$_2$O)$_2$}", journal = j-IJQC, volume = "90", number = "4-5", pages = "1414--1420", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10348", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2002", } @Article{Smith:2002:SPH, author = "Garry T. Smith and Vedene H. {Smith, Jr.} and Alexei M. Frolov", title = "Structures and properties of the hydrides of light elements", journal = j-IJQC, volume = "90", number = "4-5", pages = "1421--1427", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10349", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2002", } @Article{Andre:2002:SAD, author = "J.-M. Andr{\'e} and J. L. Br{\'e}das and V. Coropceanu and R. J. Silbey", title = "Symmetry anomaly in disubstituted benzenes", journal = j-IJQC, volume = "90", number = "4-5", pages = "1428--1439", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10379", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Atticks:2002:SRE, author = "Karissa A. Atticks and Robert K. Bohn and H. Harvey Michels", title = "Structure and relative energies of the conformers of $n$-butyl cyanide and 5-hexynenitrile", journal = j-IJQC, volume = "90", number = "4-5", pages = "1440--1447", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10360", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Dorfman:2002:IMB, author = "Simon Dorfman and David Fuks and Luiz A. C. Malbouisson and Kleber C. Mundim and Donald E. Ellis", title = "Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift", journal = j-IJQC, volume = "90", number = "4-5", pages = "1448--1456", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10357", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2002", } @Article{Larsson:2002:CMS, author = "Sven Larsson", title = "Chemical model for superconductivity", journal = j-IJQC, volume = "90", number = "4-5", pages = "1457--1469", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10423", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Boettger:2002:FRD, author = "J. C. Boettger and A. K. Ray", title = "Fully relativistic density functional calculations on hydroxylated actinide oxide surfaces", journal = j-IJQC, volume = "90", number = "4-5", pages = "1470--1477", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10350", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2002", } @Article{Fuks:2002:SPO, author = "David Fuks and Simon Dorfman and Vlad Liubich and Larisa Kutsenko", title = "Site preference occupation of {Ti}, {Ni}, and {Cr} in {Fe$_3$Al} compound", journal = j-IJQC, volume = "90", number = "4-5", pages = "1478--1490", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10358", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2002", } @Article{Lucas:2002:RSG, author = "Amand A. Lucas", title = "{Rosetta Stone} of the genetic language", journal = j-IJQC, volume = "90", number = "4-5", pages = "1491--1504", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10351", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Sep 2002", } @Article{Scherlis:2002:EEC, author = "Dami{\'a}n A. Scherlis and Marcelo A. Mart{\'\i} and Pablo Ordej{\'o}n and Dar{\'\i}o A. Estrin", title = "Environment effects on chemical reactivity of heme proteins", journal = j-IJQC, volume = "90", number = "4-5", pages = "1505--1514", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10361", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2002", } @Article{Hansmann:2002:PFS, author = "Ulrich H. E. Hansmann", title = "Protein-folding simulations in generalized ensembles", journal = j-IJQC, volume = "90", number = "4-5", pages = "1515--1521", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10352", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2002", } @Article{Munoz:2002:TKD, author = "Victor Mu{\~n}oz", title = "Thermodynamics and kinetics of downhill protein folding investigated with a simple statistical mechanical model", journal = j-IJQC, volume = "90", number = "4-5", pages = "1522--1528", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10384", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2002", } @Article{Whittaker:2002:MRM, author = "James W. Whittaker", title = "Molecular relaxation and metalloenzyme active site modeling", journal = j-IJQC, volume = "90", number = "4-5", pages = "1529--1535", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10422", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2002", } @Article{Blomgren:2002:UBH, author = "Fredrik Blomgren and Sven Larsson", title = "Using 1,3-butadiene and 1,3,5-hexatriene to model the {{\em cis-trans\/}} isomerization of retinal, the chromophore in the visual pigment rhodopsin", journal = j-IJQC, volume = "90", number = "4-5", pages = "1536--1546", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10381", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2002", } @Article{Dolgounitcheva:2002:EBE, author = "O. Dolgounitcheva and V. G. Zakrzewski and J. V. Ortiz", title = "Electron binding energies of nucleobases and nucleotides", journal = j-IJQC, volume = "90", number = "4-5", pages = "1547--1554", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10380", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:26:32 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Oct 2002", } @Article{Valdemoro:2002:SBP, author = "C. Valdemoro and L. M. Tel and D. R. Alcoba and E. P{\'e}rez-Romero and F. J. Casquero", title = "Some basic properties of the correlation matrices", journal = j-IJQC, volume = "90", number = "6", pages = "1555--1561", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10338", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2002", } @Article{Anicich:2002:GCS, author = "Pablo G. O. Anicich and Horacio Grinberg", title = "{Grassmann} coherent states representation of the path integral: {Evaluation} of the generating function for spin systems", journal = j-IJQC, volume = "90", number = "6", pages = "1562--1576", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10342", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2002", } @Article{Baer:2002:CES, author = "Michael Baer and Alexander M. Mebel and Gert D. Billing", title = "Curl equations as substratum for the derivation of the electronic nonadiabatic coupling terms", journal = j-IJQC, volume = "90", number = "6", pages = "1577--1585", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10333", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2002", } @Article{Maniero:2002:PTP, author = "A. M. Maniero and J. F. Rocha Neto and L. A. C. Malbouisson and J. D. M. Vianna", title = "Partitioning technique procedure revisited: {Application} to many-electron systems using the {M{\o}ller--Plesset Hamiltonian}", journal = j-IJQC, volume = "90", number = "6", pages = "1586--1595", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10346", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2002", } @Article{Azevedo:2002:BPM, author = "S{\'e}rgio Azevedo", title = "Bound particle with magnetic moment in a space with topological defect", journal = j-IJQC, volume = "90", number = "6", pages = "1596--1599", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10337", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2002", } @Article{Sims:2002:HPH, author = "James S. Sims and Stanley A. Hagstrom", title = "High-precision {Hy--CI} variational calculations for the ground state of neutral helium and helium-like ions", journal = j-IJQC, volume = "90", number = "6", pages = "1600--1609", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10344", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2002", } @Article{Lizarraga:2002:NMD, author = "R. Liz{\'a}rraga and L. Nordstr{\"o}m and E. Sj{\"o}stedt and O. Eriksson", title = "Noncollinear magnetization density in {VAu$_4$}", journal = j-IJQC, volume = "90", number = "6", pages = "1610--1613", month = "????", year = "2002", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10345", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 09:31:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2002", } @Article{Davidson:2003:LID, author = "Ernest R. Davidson", title = "Linear inequalities for density matrices: {III}", journal = j-IJQC, volume = "91", number = "1", pages = "1--4", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10340", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2002", } @Article{Satkovskiene:2003:TJE, author = "D. {\v{S}}atkovskien{\.e}", title = "Theoretical justification of empirical additivity schemes for conformational energies", journal = j-IJQC, volume = "91", number = "1", pages = "5--12", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10307", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2002", } @Article{Ozmen:2003:CTC, author = "Ayhan {\"O}zmen and Asli Karaka{\c{s}} and {\"U}lfet Atav and Yusuf Yakar", title = "Computation of two-center {Coulomb} integrals over {Slater}-type orbitals using elliptical coordinates", journal = j-IJQC, volume = "91", number = "1", pages = "13--19", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10339", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See comment \cite{Harris:2003:CCT}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2002", } @Article{Randic:2003:CMC, author = "Milan Randi{\'c} and Dejan Plav{\v{s}}i{\'c}", title = "Characterization of molecular complexity", journal = j-IJQC, volume = "91", number = "1", pages = "20--31", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10343", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Peeters:2003:IIY, author = "Anik Peeters and C. {Van Alsenoy} and F. Bartha and F. Bog{\'a}r and M.-L. Zhang and V. {Van Doren}", title = "Ab initio investigation of the {Young}'s modulus of polyamide-6", journal = j-IJQC, volume = "91", number = "1", pages = "32--38", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10481", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2002", } @Article{Teng:2003:TSS, author = "Qiwen Teng and Shi Wu and Zheying Zhu", title = "Theoretical studies on the structures and electronic spectra of {C$_{75}$B$^-$}", journal = j-IJQC, volume = "91", number = "1", pages = "39--45", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10335", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2002", } @Article{Nesbet:2003:ELV, author = "R. K. Nesbet", title = "Energy-linearized variational cellular method for large molecules and solids", journal = j-IJQC, volume = "91", number = "1", pages = "46--50", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10427", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Cabria:2003:SNZ, author = "I. Cabria and J. W. Mintmire and C. T. White", title = "Stability of narrow zigzag carbon nanotubes", journal = j-IJQC, volume = "91", number = "1", pages = "51--56", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10369", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{deVries:2003:OCS, author = "A. H. de Vries and L. Hozoi and R. Broer", title = "Origin of the chemical shift in {X}-ray absorption near-edge spectroscopy at the {Mn K}-edge in manganese oxide compounds", journal = j-IJQC, volume = "91", number = "1", pages = "57--61", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10370", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Guseinov:2003:CET, author = "I. I. Guseinov", title = "Comment on {``Evaluation of Two-Center Overlap and Nuclear-Attraction Integrals over Slater-Type Orbitals with Integer and Noninteger Principal Quantum Numbers''}", journal = j-IJQC, volume = "91", number = "1", pages = "62--64", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10336", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Ozdogan:2002:ETC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2002", } @Article{Alonso:2003:P, author = "J. A.. Alonso and S. B. Trickey", title = "Preface", journal = j-IJQC, volume = "91", number = "2", pages = "65--66", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10460", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Fadda:2003:TDD, author = "Elisa Fadda and Mark E. Casida and Dennis R. Salahub", title = "Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: {``Loc.3''} approximation", journal = j-IJQC, volume = "91", number = "2", pages = "67--83", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10434", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Pollet:2003:ECE, author = "R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin", title = "Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory", journal = j-IJQC, volume = "91", number = "2", pages = "84--93", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10395", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Ludena:2003:RNK, author = "Eduardo V. Lude{\~n}a and Valentin V. Karasiev and Lorenzo Echevarr{\'\i}a", title = "Realizations of the noninteracting kinetic energy functional enhancement factor through local-scaling transformations: {Atoms}", journal = j-IJQC, volume = "91", number = "2", pages = "94--104", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10401", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Ohta:2003:DTN, author = "Y. Ohta and J. Maki and H. Nagao and H. Kono and Y. Fujimura", title = "Dual transformation for non-{Born--Oppenheimer} time-dependent density functional theory", journal = j-IJQC, volume = "91", number = "2", pages = "105--112", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10440", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Peirs:2003:SCS, author = "K. Peirs and D. {Van Neck} and M. Waroquier", title = "Self-consistent solution of {Dyson}'s equation up to second order for closed- and open-shell atomic systems", journal = j-IJQC, volume = "91", number = "2", pages = "113--118", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10405", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Howard:2003:MFS, author = "I. A. Howard and N. H. March", title = "Many-fermion systems: {Differential} equations and kinetic energy functionals for different confining potentials", journal = j-IJQC, volume = "91", number = "2", pages = "119--125", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10418", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See also \cite{March:1987:EPD,March:1987:EDS,March:1999:SSC,Howard:2004:SSO}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Gori-Giorgi:2003:TDE, author = "Paola Gori-Giorgi and Claudio Attaccalite and Saverio Moroni and Giovanni B. Bachelet", title = "Two-dimensional electron gas: {Correlation} energy versus density and spin polarization", journal = j-IJQC, volume = "91", number = "2", pages = "126--130", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10416", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Sala:2003:EEM, author = "Fabio Della Sala and Andreas G{\"o}rling", title = "Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange {Kohn--Sham} potentials", journal = j-IJQC, volume = "91", number = "2", pages = "131--138", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10425", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Garcia-Gonzalez:2003:NWF, author = "P. Garc{\'\i}a-Gonz{\'a}lez and J. E. Alvarellos and E. Chac{\'o}n and P. Tarazona", title = "Nonlocal {WDA} functional capable of describing the image potential of a metallic surface", journal = j-IJQC, volume = "91", number = "2", pages = "139--144", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10413", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Seidl:2003:DFT, author = "Michael Seidl", title = "Density functional theory from the extreme limits of correlation", journal = j-IJQC, volume = "91", number = "2", pages = "145--150", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10431", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Pou:2003:ECE, author = "P. Pou and R. Oszwa{\l}dowski and H. V{\'a}zquez and R. P{\'e}rez and F. Flores and J. Ortega", title = "Exchange correlation energy as a function of the orbital occupancies: {Implementation} on first principles local orbital methods", journal = j-IJQC, volume = "91", number = "2", pages = "151--156", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10432", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Fernandez:2003:DEE, author = "J. J. Fern{\'a}ndez and C. Tablero and P. Wahn{\'o}n", title = "Development of the exact exchange scheme using a basis set framework", journal = j-IJQC, volume = "91", number = "2", pages = "157--164", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10459", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Kawamoto:2003:ASM, author = "Syuhei Kawamoto and Tatsuki Oda and Ikutaro Hamada", title = "Association simulation by a metallic {Car--Parrinello} dynamics", journal = j-IJQC, volume = "91", number = "2", pages = "165--170", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10454", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Torsti:2003:MMB, author = "T. Torsti and M. Heiskanen and M. J. Puska and R. M. Nieminen", title = "{MIKA}: {Multigrid}-based program package for electronic structure calculations", journal = j-IJQC, volume = "91", number = "2", pages = "171--176", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10397", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Swart:2003:ANL, author = "Marcel Swart", title = "{AddRemove}: {A} new link model for use in {QM\slash MM} studies", journal = j-IJQC, volume = "91", number = "2", pages = "177--183", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10463", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Umezawa:2003:TSC, author = "Naoto Umezawa and Shinji Tsuneyuki", title = "Transcorrelated self-consistent calculation for electronic systems with variational {Monte Carlo} method", journal = j-IJQC, volume = "91", number = "2", pages = "184--190", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10455", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Herrera-Cabrera:2003:FPE, author = "M. J. Herrera-Cabrera and P. Rodr{\'\i}guez-Hern{\'a}ndez and A. Mu{\~n}oz", title = "First-principles elastic properties of {BAs}", journal = j-IJQC, volume = "91", number = "2", pages = "191--196", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10387", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Aramburu:2003:CDS, author = "J. A. Aramburu and J. M. Garc{\'\i}a-Lastra and M. T. Barriuso and M. Moreno", title = "A complex defect studied through {DFT}: {The} {Fe$^3$--O$^{2-}$} pair in {KMgF$_3$}", journal = j-IJQC, volume = "91", number = "2", pages = "197--201", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10385", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Barriuso:2003:DSJ, author = "M. T. Barriuso and P. Garc{\'\i}a Fern{\'a}ndez and J. A. Aramburu and M. Moreno", title = "{DFT} study of the {Jahn--Teller} impurity {Rh$^{2+}$} in octahedral symmetry", journal = j-IJQC, volume = "91", number = "2", pages = "202--207", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10389", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2002", } @Article{Moriwake:2003:FPC, author = "Hiroki Moriwake and Isao Tanaka and Fumiyasu Oba and Yukinori Koyama and Hirohiko Adachi", title = "First principles calculations of the formation energy of {Cr\slash Al} vacancies in spinel-type {MgCr$_2$O$_4$} and {MgAl$_2$O$_4$}", journal = j-IJQC, volume = "91", number = "2", pages = "208--210", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10407", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Yoshimoto:2003:FPS, author = "Yoshihide Yoshimoto and Shinji Tsuneyuki", title = "First-principles study of inter-nitrogen interaction energy of {Cu(100)- c $ (2 \times 2) $N} surface", journal = j-IJQC, volume = "91", number = "2", pages = "211--215", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10419", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Oct 2002", } @Article{Fritsche:2003:DBS, author = "L. Fritsche and A. J. P{\'e}rez-Jim{\'e}nez and T. Reinert", title = "{DFT}-based solution to the gap problem of antiferromagnetic transition metal oxides and parent compounds of high-{T$_c$} superconductors", journal = j-IJQC, volume = "91", number = "2", pages = "216--223", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10390", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Almeida:2003:PSM, author = "L. M. Almeida and Carlos Fiolhais and M. Caus{\`a}", title = "Properties of simple metals beyond the local density approximation of density functional theory", journal = j-IJQC, volume = "91", number = "2", pages = "224--229", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10399", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Robles:2003:VSM, author = "R. Robles and J. Izquierdo and A. Vega and L. C. Balb{\'a}s", title = "Is the vanadium(001) surface magnetic? {Pseudopotential} toward all-electron calculations", journal = j-IJQC, volume = "91", number = "2", pages = "230--233", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10402", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Mankovsky:2003:TDI, author = "S. V. Man'kovsky and D. Baldomir and M. Pereiro", title = "Thickness-dependent interface magnetism of {Fe\slash Cr\slash Fe} trilayers", journal = j-IJQC, volume = "91", number = "2", pages = "234--238", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10398", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Bergara:2003:FIA, author = "A. Bergara and J. B. Neaton and N. W. Ashcroft", title = "Ferromagnetic instabilities in atomically thin lithium and sodium wires", journal = j-IJQC, volume = "91", number = "2", pages = "239--244", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10414", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Oct 2002", } @Article{Pereiro:2003:ICM, author = "M. Pereiro and D. Baldomir and S. Man'kovsky and J. Arias", title = "Ab initio calculations of magnetic properties of {Fe--Cr} trilayer as a function of ferromagnetic slab thickness", journal = j-IJQC, volume = "91", number = "2", pages = "245--251", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10421", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Cacheiro:2003:PSC, author = "J. L{\'o}pez Cacheiro and M. Iglesias and V. Pardo and D. Baldomir and J. E. Arias", title = "Possible spin configurations and magnetism in {BaCoO$_3$} perovskite", journal = j-IJQC, volume = "91", number = "2", pages = "252--256", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10456", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Kim:2003:OES, author = "Yong-Hoon Kim and Martin St{\"a}dele and Andreas G{\"o}rling", title = "Optical excitations of {Si} by time-dependent density functional theory based on exact-exchange {Kohn--Sham} band structure", journal = j-IJQC, volume = "91", number = "2", pages = "257--262", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10411", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Torres:2003:DFC, author = "M. B. Torres and L. C. Balb{\'a}s", title = "Density functional calculation of photoabsorption in metal clusters using an exchange-correlation potential with correct asymptotic behavior", journal = j-IJQC, volume = "91", number = "2", pages = "263--269", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10412", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Bromley:2003:MEB, author = "S. T. Bromley and C. R. A. Catlow", title = "Magnetism and energetics of the $ 4 d $ bimetallic cluster {Pd$_6$Ru$_6$}", journal = j-IJQC, volume = "91", number = "2", pages = "270--276", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10452", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:26 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Bour:2003:CNC, author = "Petr Bou{\v{r}}", title = "Calculation of {NMR} chemical shifts for taxol and $ \alpha $-pinene within the generalized gradient approximation", journal = j-IJQC, volume = "91", number = "3", pages = "277--283", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10386", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Latosinska:2003:NPE, author = "J. N. Latosi{\'n}ska", title = "{NQR} parameters: {Electric} field gradient tensor and asymmetry parameter studied in terms of density functional theory", journal = j-IJQC, volume = "91", number = "3", pages = "284--296", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10451", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Daul:2003:INP, author = "Claude A. Daul and Ilaria Ciofini and Valery Weber", title = "Investigation of {NLO} properties of substituted ({M})-tetrathia-[7]-helicenes by semiempirical and {DFT} methods", journal = j-IJQC, volume = "91", number = "3", pages = "297--302", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10444", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2002", } @Article{Geskin:2003:GES, author = "V. M. Geskin and J. L. Bredas", title = "Geometric and electronic structure of zwitterionic push--pull polyenes for nonlinear optics", journal = j-IJQC, volume = "91", number = "3", pages = "303--310", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10393", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Kolezynski:2003:ECP, author = "Andrzej Kole{\.z}y{\'n}ski and Wies{\l}aw S. Ptak and Katarzyna Tkacz-{\'S}amiech", title = "Effective crystal potential from electronegativity viewpoint", journal = j-IJQC, volume = "91", number = "3", pages = "311--316", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10388", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Calaminici:2003:SVV, author = "Patrizia Calaminici and Andreas M. K{\"o}ster", title = "Structures and vibrations of {V$_3$O} and {V$_3$O$^-$}: {A} density functional study", journal = j-IJQC, volume = "91", number = "3", pages = "317--320", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10391", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2002", } @Article{Vetere:2003:DML, author = "Valentina Vetere and Pascale Maldivi and Carlo Adamo", title = "Description of the metal--ligand bonding in f-element complexes: {A DFT} study including scalar relativistic effects", journal = j-IJQC, volume = "91", number = "3", pages = "321--327", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Nov 2002", } @Article{Tsumuraya:2003:OSS, author = "Kazuo Tsumuraya and Takatoshi Nagano and Haruki Eguchi and Hiroyuki Takenaka", title = "Optimized structures of {Si$_{28}$} and {Ba@Si$_{28}$} clusters: {Ab} initio study", journal = j-IJQC, volume = "91", number = "3", pages = "328--332", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10396", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Omar:2003:CSV, author = "Salama Omar and Ra{\'u}l Gonzalez-Jonte and Jos{\'e} Manuel Garci{\'a} de la Vega", title = "Conformational study of the vinylphosphonic acid and derivatives", journal = j-IJQC, volume = "91", number = "3", pages = "333--338", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10400", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Latosinska:2003:STC, author = "J. N. Latosi{\'n}ska", title = "Studies of thiazide compounds in terms of density functional theory", journal = j-IJQC, volume = "91", number = "3", pages = "339--349", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10404", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2002", } @Article{Geskin:2003:ORC, author = "V. M. Geskin and A. Dkhissi and J. L. Br{\'e}das", title = "Oligothiophene radical cations: {Polaron} structure in hybrid {DFT} and {MP2} calculations", journal = j-IJQC, volume = "91", number = "3", pages = "350--354", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10436", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Kurita:2003:IDS, author = "Noriyuki Kurita and Hideo Sekino", title = "Ab initio and {DFT} studies for accurate description of {van der Waals} interaction between rare-gas atoms", journal = j-IJQC, volume = "91", number = "3", pages = "355--362", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10394", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{VanSpeybroeck:2003:IES, author = "V. {Van Speybroeck} and M. Waroquier and Y. Martel{\'e} and E. Schacht", title = "Ab initio and experimental study on thermally degradable polycarbonates: {Effect} of structure on reactivity", journal = j-IJQC, volume = "91", number = "3", pages = "363--368", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10406", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Ferro:2003:DFS, author = "V. R. Ferro and L. A. Poveda and C. G. Claessens and R. H. Gonz{\'a}lez-Jonte and J. M. Garc{\'\i}a de la Vega", title = "Density functional study of the redox processes in subphthalocyanines", journal = j-IJQC, volume = "91", number = "3", pages = "369--375", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10408", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Yamanaka:2003:GSD, author = "S. Yamanaka and T. Ohsaku and D. Yamaki and K. Yamaguchi", title = "Generalized spin density functional study of radical reactions", journal = j-IJQC, volume = "91", number = "3", pages = "376--383", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10403", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{VanSpeybroeck:2003:ISE, author = "V. {Van Speybroeck} and D. {Van Neck} and M. Waroquier and S. Wauters and M. Saeys and G. B. Marin", title = "Ab initio study on elementary radical reactions in coke formation", journal = j-IJQC, volume = "91", number = "3", pages = "384--388", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10458", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Cardenas-Jiron:2003:RDA, author = "Gloria I. C{\'a}rdenas-Jir{\'o}n", title = "Reactivity descriptors applied to the study of cobalt porphyrin and their aza derivatives", journal = j-IJQC, volume = "91", number = "3", pages = "389--397", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10443", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2002", } @Article{Komorowski:2003:DAF, author = "Ludwik Komorowski and Piotr Ordon", title = "{DFT} analysis of fluctuations in electronegativity and hardness of a molecular oscillator", journal = j-IJQC, volume = "91", number = "3", pages = "398--403", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10447", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Iftimie:2003:SQC, author = "Radu Iftimie and Jeremy Schofield", title = "Separation of quantum and classical behavior in proton transfer reactions: {Implications} from studies of secondary kinetic isotope effects", journal = j-IJQC, volume = "91", number = "3", pages = "404--413", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10392", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Oct 2002", } @Article{Miguel:2003:DSE, author = "Beatriz Miguel and Jos{\'e} Manuel Garc{\'\i}a de la Vega", title = "{DFT} study of the electronic structure and {Jahn--Teller} effect of tetrabromomethane cation", journal = j-IJQC, volume = "91", number = "3", pages = "414--417", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10410", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Buchs:2003:DFS, author = "M. Buchs and C. A. Daul and P. T. Manoharan and C. W. Schl{\"a}pfer", title = "Density functional study of nitroprusside: {Mechanism} of the photochemical formation and deactivation of the metastable states", journal = j-IJQC, volume = "91", number = "3", pages = "418--431", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10437", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2002", } @Article{Barrio:2003:DSI, author = "Laura Barrio and Javier Catal{\'a}n and Jos{\'e} L. G. de Paz", title = "{DFT} study of ionization potentials for aza-substituted aromatic rings", journal = j-IJQC, volume = "91", number = "3", pages = "432--437", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10415", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Corral:2003:SSC, author = "In{\'e}s Corral and Otilia M{\'o} and Manuel Y{\'a}{\~n}ez", title = "Structure and stability of {[C$_2$H$_4$N]$^+$} singlet-state cations: {Comparison} between {DFT} and high-level ab initio calculations", journal = j-IJQC, volume = "91", number = "3", pages = "438--445", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10438", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Nov 2002", } @Article{OShea:2003:DSE, author = "V. A. de la Pe{\~n}a O'Shea and A. Pardo and J. M. L. Poyato", title = "{DFT} study of electronic spectra and excited-state properties of some 1,8-naphthalimide derivatives", journal = j-IJQC, volume = "91", number = "3", pages = "446--450", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10457", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2002", } @Article{San-Fabian:2003:DCC, author = "E. San-Fabi{\'a}n and L. Pastor-Abia", title = "{DFT} calculations of correlation energies for excited electronic states using {MCSCF} wave functions", journal = j-IJQC, volume = "91", number = "3", pages = "451--460", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10435", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2002", } @Article{Lin:2003:TSI, author = "Ching-Yeh Lin and Jia-Jen Ho", title = "Theoretical studies of isomerization barriers of 2-pentoxy radical and its products", journal = j-IJQC, volume = "91", number = "3", pages = "461--466", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10426", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Nov 2002", } @Article{Andzelm:2003:DSM, author = "Jan Andzelm and Niranjan Govind and George Fitzgerald and Amitesh Maiti", title = "{DFT} study of methanol conversion to hydrocarbons in a zeolite catalyst", journal = j-IJQC, volume = "91", number = "3", pages = "467--473", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10417", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2002", } @Article{Talarico:2003:GCS, author = "Giovanni Talarico and Vincenzo Barone and Laurent Joubert and Carlo Adamo", title = "General computational strategy to study polymerization reactions at aluminum-based catalysts", journal = j-IJQC, volume = "91", number = "3", pages = "474--482", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10420", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Serra:2003:BMD, author = "Lloren{\c{c}} Serra and Antonio Puente and Enrico Lipparini", title = "Breathing modes of 2-{D} quantum dots with elliptical shape in magnetic fields", journal = j-IJQC, volume = "91", number = "3", pages = "483--489", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10439", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2002", } @Article{Saarikoski:2003:ESC, author = "H. Saarikoski and M. J. Puska and R. M. Nieminen", title = "Electronic structure calculations for 2-{D} quantum dots and laterally coupled quantum dot molecules in magnetic fields", journal = j-IJQC, volume = "91", number = "3", pages = "490--497", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10433", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Dec 2002", } @Article{Austing:2003:DFT, author = "D. G. Austing and S. Sasaki and K. Muraki and K. Ono and S. Tarucha and M. Barranco and A. Emperador and M. Pi and F. Garcias", title = "Density functional theory application to double quantum dots: {Influence} of mismatch on the addition energy spectra of vertical diatomic artificial molecules", journal = j-IJQC, volume = "91", number = "3", pages = "498--503", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10453", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2002", } @Article{Rulisek:2003:UDM, author = "Lubom{\'\i}r Rul{\'\i}{\v{s}}ek and Zden{\v{e}}k Havlas", title = "Using {DFT} methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins", journal = j-IJQC, volume = "91", number = "3", pages = "504--510", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10442", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2002", } @Article{Pauwels:2003:AMC, author = "E. Pauwels and V. {Van Speybroeck} and M. Waroquier", title = "Application of molecular cluster models to study the amino acid {L}-$ \alpha $-alanine and its derived radicals in the crystalline state", journal = j-IJQC, volume = "91", number = "3", pages = "511--516", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10409", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Nov 2002", } @Article{Dkhissi:2003:DFT, author = "A. Dkhissi and D. Beljonne and R. Lazzaroni and F. Louwet and L. Groenendaal and J. L. Br{\'e}das", title = "Density functional theory and {Hartree--Fock} studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene {(EDOT)} oligomers", journal = j-IJQC, volume = "91", number = "3", pages = "517--523", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10446", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2002", } @Article{Baer:2003:IEC, author = "Roi Baer and Daniel Neuhauser", title = "Ab initio electrical conductance of a molecular wire", journal = j-IJQC, volume = "91", number = "3", pages = "524--532", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10449", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:27 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2002", } @Article{Kapshai:2003:NDC, author = "Valery Kapshai and Tatjana Alferova and Nils Elander", title = "Numerical determination of complex resonance energies by using a superposition of $ \delta $-potentials", journal = j-IJQC, volume = "91", number = "4", pages = "533--540", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10467", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2003", } @Article{Fan:2003:AEC, author = "Peng-Dong Fan", title = "Algebraic expressions of {Clebsch--Gordon} coefficients for the group chain {$ O \dagger \supset C $}", journal = j-IJQC, volume = "91", number = "4", pages = "541--550", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10468", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2003", } @Article{Daoud:2003:TAF, author = "M. Daoud and M. Kibler", title = "Two approaches to fractional supersymmetrical quantum mechanics", journal = j-IJQC, volume = "91", number = "4", pages = "551--565", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10465", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2003", } @Article{Dijkstra:2003:VBD, author = "Fokke Dijkstra and Joop H. {Van Lenthe} and Remco W. A. Havenith and Leonardus W. Jenneskens", title = "Valence bond descriptions of benzene and cyclobutadiene and their counterparts with localized bonds", journal = j-IJQC, volume = "91", number = "4", pages = "566--574", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10529", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2003", } @Article{Rissi:2003:ADF, author = "Eduardo Rissi and Roberto Rivelino and Sylvio Canuto", title = "Applications of density functional theory methods in millimeter-wave spectroscopy", journal = j-IJQC, volume = "91", number = "4", pages = "575--585", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10476", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Dec 2002", } @Article{Procel:2003:MWE, author = "Luis Miguel Pr{\'o}cel and Francisco Tip{\'a}n and Arvids Stashans", title = "{Mott--Wannier} excitons in the tetragonal {BaTiO$_3$} lattice", journal = j-IJQC, volume = "91", number = "4", pages = "586--590", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10471", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Dec 2002", } @Article{Hanwei:2003:CQS, author = "Yi Hanwei and Zhou Zhongyuan and Ding Peizhu and L. H. Yu", title = "Computation of quantum system by second-order matrix symplectic scheme", journal = j-IJQC, volume = "91", number = "5", pages = "591--596", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10474", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2003", } @Article{Wadehra:2003:GES, author = "Amita Wadehra and Amlan K. Roy and B. M. Deb", title = "Ground and excited states of one-dimensional self-interacting nonlinear oscillators through time-dependent quantum mechanics", journal = j-IJQC, volume = "91", number = "5", pages = "597--606", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10472", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2003", } @Article{Carbo-Dorca:2003:AIM, author = "Ramon Carb{\'o}-Dorca", title = "Applications of inward matrix products and matrix wave functions to {H{\"u}ckel MO} theory, {Slater} extended wave functions, spin extended functions, and {Hartree} method", journal = j-IJQC, volume = "91", number = "5", pages = "607--617", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10464", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2003", } @Article{Chamorro:2003:TST, author = "Eduardo Chamorro and Jairo Quijano and Rafael Notario and Claudia S{\'a}nchez and Luis A. Le{\'o}n and Gabriel Chuchani", title = "Theoretical study of the thermolysis reaction of $ \beta $-hydroxynitriles in the gas phase", journal = j-IJQC, volume = "91", number = "5", pages = "618--625", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10469", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2003", } @Article{Saha:2003:ATS, author = "B. Saha and T. K. Mukherjee and A. K. Das and P. K. Mukherjee", title = "Allowed transitions in silicon isoelectronic ions", journal = j-IJQC, volume = "91", number = "5", pages = "626--632", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.1101", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2001", } @Article{Chattaraj:2003:GES, author = "P. K. Chattaraj and U. Sarkar", title = "Ground- and excited-states reactivity dynamics of hydrogen and helium atoms", journal = j-IJQC, volume = "91", number = "5", pages = "633--650", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10486", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2002", } @Article{Negadi:2003:CGC, author = "Tidjani N{\'e}gadi", title = "Cracking the genetic code(s) with a modular determinative degree: {An} algebraic approach", journal = j-IJQC, volume = "91", number = "6", pages = "651--662", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10478", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2003", } @Article{Chaudhury:2003:EDS, author = "Pinaki Chaudhury and S. P. Bhattacharyya", title = "Evolution of defect states in doped polythiophene: {A} study based on the method of simulated annealing", journal = j-IJQC, volume = "91", number = "6", pages = "663--674", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10477", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2003", } @Article{Hu:2003:OCP, author = "Hai-Rong Hu and Mao-Chu Gong and Anmin Tian and Ning-Bew Wong", title = "Origin of {\em cis\/} preference among the three isomers of 1,4-difluorobutadiene", journal = j-IJQC, volume = "91", number = "6", pages = "675--684", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10479", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2003", } @Article{El-Gogary:2003:MMQ, author = "T. M. El-Gogary and A. El-Dissouky and A. S. Hilali", title = "Molecular mechanics, quantum mechanics, potentiometric, and conductometric studies on the complexes of some rare earth metals with 5-azorhodanine derivatives", journal = j-IJQC, volume = "91", number = "6", pages = "685--694", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10470", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jan 2003", } @Article{Kryachko:2003:QCS, author = "Eugene S. Kryachko and John R. Sabin", title = "Quantum chemical study of the hydrogen-bonded patterns in {A} $ \cdot $ {T} base pair of {DNA}: {Origins} of tautomeric mispairs, base flipping, and {Watson--Crick $ \rightarrow $ Hoogsteen} conversion", journal = j-IJQC, volume = "91", number = "6", pages = "695--710", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10462", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:17:28 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jan 2003", } @Article{March:2003:NED, author = "N. H. March", title = "Nonlocal energy density functionals: {Models} plus some exact general results", journal = j-IJQC, volume = "92", number = "1", pages = "1--10", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10130", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2003", } @Article{March:2003:CIC, author = "N. H. March", title = "Classic ionic crystals and quantal {Wigner} electron solids: {Role} of electron correlation", journal = j-IJQC, volume = "92", number = "1", pages = "11--21", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10363", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jan 2003", } @Article{Das:2003:IFO, author = "G. P. Das and A. T. Yeates and D. S. Dudis", title = "Ab initio fragment orbital-based theory", journal = j-IJQC, volume = "92", number = "1", pages = "22--28", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10493", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jan 2003", } @Article{Saha:2003:CEC, author = "Bidhan C. Saha", title = "Charge exchange in {C$^{6+}$ + H} ($ 1 s$) collisions at low energies", journal = j-IJQC, volume = "92", number = "1", pages = "29--34", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10494", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jan 2003", } @Article{Goodson:2003:IAI, author = "David Z. Goodson", title = "Improving the accuracy of ab initio methods with summation approximants and singularity analysis", journal = j-IJQC, volume = "92", number = "1", pages = "35--46", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10489", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jan 2003", } @Article{Yamaguchi:2003:BHM, author = "Kizashi Yamaguchi and Daisuke Yamaki and Yasutaka Kitagawa and Masahiro Takahata and Takashi Kawakami and Tadafumi Ohsaku and Hidemi Nagao", title = "{$N$}-band {Hubbard} models {II}: {Cooperative} mechanisms of electron--phonon, electron correlation, and many-band effects toward high-{T$_c$} superconductors", journal = j-IJQC, volume = "92", number = "1", pages = "47--70", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10490", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2003", } @Article{Larin:2003:IHB, author = "A. V. Larin and D. N. Trubnikov and D. P. Vercauteren", title = "Influence of hydrogen bonding on the properties of water molecules adsorbed in zeolite frameworks", journal = j-IJQC, volume = "92", number = "1", pages = "71--84", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10496", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2003", } @Article{King:2003:MSP, author = "James W. King and Stephen P. Molnar", title = "Molecular similarity of potential endocrine disruptors: {Structural} index control of pharmacological clustering", journal = j-IJQC, volume = "92", number = "1", pages = "85--91", day = "5", month = mar, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10492", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2003", } @Article{Nagy:2003:PPT, author = "{\'A} Nagy", title = "Preface: {Proceedings} of the {Third Research Workshop} and {Graduate School} on {Physics} and {Chemistry} of {Quantum Systems}", journal = j-IJQC, volume = "92", number = "2", pages = "93--94", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10531", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Nagy:2003:I, author = "{\'A} Nagy", title = "Introduction", journal = j-IJQC, volume = "92", number = "2", pages = "95--95", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10530", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Anonymous:2003:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "92", number = "2", pages = "96--98", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10532", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Aquilanti:2003:HEO, author = "Vincenzo Aquilanti and Andrea Caligiana and Simonetta Cavalli", title = "Hydrogenic elliptic orbitals, {Coulomb Sturmian} sets, and recoupling coefficients among alternative bases", journal = j-IJQC, volume = "92", number = "2", pages = "99--117", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10497", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Bohr:2003:PFC, author = "Jakob Bohr", title = "Phonon forces and cold denaturation", journal = j-IJQC, volume = "92", number = "2", pages = "118--122", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10498", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2003", } @Article{Stambuk:2003:PSP, author = "Nikola {\v{S}}tambuk and Pa{\v{s}}ko Konjevoda", title = "Prediction of secondary protein structure with binary coding patterns of amino acid and nucleotide physicochemical properties", journal = j-IJQC, volume = "92", number = "2", pages = "123--134", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10499", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Englman:2003:ECC, author = "R. Englman and A. Yahalom and M. Baer and A. M. Mebel", title = "Experimental and calculational consequences of phases in molecules with multiple conical intersections", journal = j-IJQC, volume = "92", number = "2", pages = "135--151", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10500", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2003", } @Article{Bende:2003:BFD, author = "A. Bende and M. Knapp-Mohammady and S. Suhai", title = "{BSSE}-free description of intermolecular force constants in hydrogen fluoride and water dimers", journal = j-IJQC, volume = "92", number = "2", pages = "152--159", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10501", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2003", } @Article{Szabados:2003:OPP, author = "{\'A}gnes Szabados and P{\'e}ter R. Surj{\'a}n", title = "Optimized partitioning in {PT}: {Application} for the equation of motion describing ionization processes", journal = j-IJQC, volume = "92", number = "2", pages = "160--167", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10502", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2003", } @Article{Halasz:2003:CIC, author = "G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k", title = "Comparison of the imaginary and complex absorbing potentials using multistep potential method", journal = j-IJQC, volume = "92", number = "2", pages = "168--173", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10503", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2003", } @Article{Mayer:2003:IEE, author = "I. Mayer and A. Hamza", title = "Interatomic exchange energy components", journal = j-IJQC, volume = "92", number = "2", pages = "174--180", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10504", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2003", } @Article{Polonyi:2003:DDE, author = "J. Polonyi and K. Sailer", title = "Density-dependent effective action for electron systems", journal = j-IJQC, volume = "92", number = "2", pages = "181--191", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10505", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2003", } @Article{March:2003:RPC, author = "N. H. March and I. A. Howard and V. E. {Van Doren}", title = "Recent progress in constructing nonlocal energy density functionals", journal = j-IJQC, volume = "92", number = "2", pages = "192--204", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10506", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2003", } @Article{Hankel:2003:SWP, author = "Marlies Hankel and Gabriel G. Balint-Kurti and Stephen K. Gray", title = "Sinc wave packets: {New} form of wave packet for time-dependent quantum mechanical reactive scattering calculations", journal = j-IJQC, volume = "92", number = "2", pages = "205--211", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10507", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Aquilanti:2003:HOM, author = "Vincenzo Aquilanti and Andrea Caligiana and Simonetta Cavalli and Cecilia Coletti", title = "Hydrogenic orbitals in momentum space and hyperspherical harmonics: {Elliptic Sturmian} basis sets", journal = j-IJQC, volume = "92", number = "2", pages = "212--228", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10508", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Nagy:2003:EEE, author = "{\'A}. Nagy", title = "Exact expressions for energy functional in the time-dependent density functional theory", journal = j-IJQC, volume = "92", number = "2", pages = "229--233", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10509", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Tasnadi:2003:SSD, author = "F. Tasn{\'a}di and {\'A}. Nagy", title = "Study of subspace density functional theory application of {LSDA} to excited states of atoms", journal = j-IJQC, volume = "92", number = "2", pages = "234--238", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10510", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Jalkanen:2003:VAV, author = "K. J. Jalkanen and R. M. Nieminen and M. Knapp-Mohammady and S. Suhai", title = "Vibrational analysis of various isotopomers of {L-Alanyl-L-Alanine} in aqueous solution: Vibrational absorption, vibrational circular dichroism, {Raman}, and {Raman} optical activity spectra", journal = j-IJQC, volume = "92", number = "2", pages = "239--259", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10511", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2003", } @Article{March:2003:MMC, author = "Norman H. March and R. H. Squire", title = "Microscopic mechanism for {C$_{60}$} superconductivity", journal = j-IJQC, volume = "92", number = "3", pages = "261--275", day = "5", month = apr, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10495", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jan 2003", } @Article{Peric:2003:UNC, author = "Miljenko Peri{\'c} and Ljiljana Stevanovi{\'c}", title = "Use of the normal coordinates in variational and perturbative ab initio handling of the vibronic and spin--orbit couplings in {$ \Pi $} electronic states of linear tetra-atomic molecules", journal = j-IJQC, volume = "92", number = "3", pages = "276--293", day = "5", month = apr, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10484", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jan 2003", } @Article{OBrien:2003:SLS, author = "Ted A. O'Brien and Ernest R. Davidson", title = "Semiempirical local spin: {Theory} and implementation of the {ZILSH} method for predicting {Heisenberg} exchange constants of polynuclear transition metal complexes", journal = j-IJQC, volume = "92", number = "3", pages = "294--325", day = "5", month = apr, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10513", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2003", } @Article{Popelier:2003:FGE, author = "Paul L. A. Popelier and James Burke and Nathaniel O. J. Malcolm", title = "Functional groups expressed as graphs extracted from the {Laplacian} of the electron density", journal = j-IJQC, volume = "92", number = "3", pages = "326--336", day = "5", month = apr, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10483", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2003", } @Article{Rajeswarapalanichamy:2003:FVN, author = "R. Rajeswarapalanichamy and K. Iyakutti", title = "Ferromagnetic vs. nonmagnetic phases of {$2$-D Wigner} electron crystal", journal = j-IJQC, volume = "92", number = "3", pages = "337--343", day = "5", month = apr, year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10461", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2003", } @Article{Burrows:2003:CHO, author = "B. L. Burrows and M. Cohen and Tova Feldmann", title = "Coupled harmonic oscillator systems: {Improved} algebraic decoupling approach", journal = j-IJQC, volume = "92", number = "4", pages = "345--354", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10521", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2003", } @Article{Orimoto:2003:PTB, author = "Yuuichi Orimoto and Yuriko Aoki", title = "Pure through-bond state in organic molecules for analysis of the relationship between intramolecular interactions and total energy", journal = j-IJQC, volume = "92", number = "4", pages = "355--366", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10523", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2003", } @Article{Sawicka:2003:DBA, author = "Agnieszka Sawicka and Iwona Anusiewicz and Piotr Skurski and Jack Simons", title = "Dipole-bound anions supported by charge--transfer interaction: {Anionic} states of {H$_n$F$_{3 - n}$N $ \rightarrow $ BH$_3$} and {H$_3$N $ \rightarrow $ BH$_n$F$_{3 - n}$ ($ n = 0, 1, 2, 3$)}", journal = j-IJQC, volume = "92", number = "4", pages = "367--375", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10517", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2003", } @Article{Korek:2003:TSL, author = "M. Korek and G. Younes and A. R. Allouche", title = "Theoretical study of the low-lying electronic states of the molecular ion {KRb$^+$}", journal = j-IJQC, volume = "92", number = "4", pages = "376--380", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10485", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2003", } @Article{Melin:2003:AEL, author = "Junia Melin and P. Fuentealba", title = "Application of the electron localization function to radical systems", journal = j-IJQC, volume = "92", number = "4", pages = "381--390", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10515", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2003", } @Article{Heiberg:2003:HAC, author = "Hanne Heiberg and Odd Gropen and Ole Swang", title = "Heterolytic activation of {C H} bond in methane with {(HN CHCH NH)M(CH$_3$)} {(M = Pd$^+$, Pt$^+$, Rh$^+$, Ir$^+$, Rh, Ir)}: {Comparative} density functional study of activation mechanisms", journal = j-IJQC, volume = "92", number = "4", pages = "391--399", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10525", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2003", } @Article{DeSouza:2003:TSA, author = "P. R. N. {De Souza} and D. A. G. Aranda and J. W. {De M.Carneiro} and C. Da S. B. {De Oliveira} and O. A. C. Antunes and F. B. Passos", title = "Theoretical study on the adsorption of aromatic compounds on platinum clusters", journal = j-IJQC, volume = "92", number = "4", pages = "400--411", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10520", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2003", } @Article{Saha:2003:RAC, author = "B. Saha and S. Bhattacharyya and T. K. Mukherjee and P. K. Mukherjee", title = "Radial and angular correlation in heliumlike ions", journal = j-IJQC, volume = "92", number = "5", pages = "413--418", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10473", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2003", } @Article{Ozdogan:2003:UTE, author = "T. {\"O}zdo{\u{g}}an", title = "Unified treatment for the evaluation of arbitrary multielectron multicenter molecular integrals over {Slater}-type orbitals with noninteger principal quantum numbers", journal = j-IJQC, volume = "92", number = "5", pages = "419--427", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10528", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2003", } @Article{Hu:2003:UPD, author = "Haiquan Hu and Zhida Chen and Chengbu Liu", title = "Useful parameter describing magnetic interactions in extended bis-bidentate bridged dimers", journal = j-IJQC, volume = "92", number = "5", pages = "428--432", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10526", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2003", } @Article{Sirbu:2003:PAE, author = "Ioana Sirbu and Harry F. King", title = "Perturbational approach to the electron correlation cusp applied to helium-like atoms", journal = j-IJQC, volume = "92", number = "5", pages = "433--450", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10516", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2003", } @Article{Chuan-Song:2003:OCU, author = "Qi Chuan-Song and Feng Da-Cheng and Kang Cong-Min and Cai Zheng-Ting", title = "One-carbon unit transfer quantum study of {1,10-CH$^+$}-tetrahydroquinoxaline analog", journal = j-IJQC, volume = "92", number = "5", pages = "451--456", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10518", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2003", } @Article{Trindle:2003:CMC, author = "Carl Trindle and Gavin Sacks and W. Dean Harman", title = "Computational modeling of complexes of penta-ammine osmium {(II)} with aromatic ligands", journal = j-IJQC, volume = "92", number = "5", pages = "457--456", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10512", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2003", } @Article{Fransson:2003:TTD, author = "J. Fransson", title = "Theory of time-dependent transport in quantum dot systems", journal = j-IJQC, volume = "92", number = "6", pages = "471--477", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10527", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Feb 2003", } @Article{Xie:2003:TSR, author = "Xiao-Guang Xie and Song Ye and Nan-Hua Shi and Yong-Ming Zhou and Huai Cao", title = "Theoretical study of the reactions of the {$^1 \Sigma^+$} ground state of {MS$^+$ (M = Sc, Y, and La)} with oxygen-transfer reagent {MS$^+$ $+$ CO $ \rightarrow $ ScO$^+$ $+$ CS} in the gas phase", journal = j-IJQC, volume = "92", number = "6", pages = "478--483", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10514", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Feb 2003", } @Article{Ghosh:2003:FOD, author = "Dulal C. Ghosh and Jibanananda Jana", title = "Frontier orbital and density functional study of the variation of the hard--soft behavior of monoborane {(BH$_3$)} and boron trifluoride {(BF$_3$)} as a function of angles of reorganization from planar {(D$_{3h}$)} to pyramidal {(C$_{3v}$)} shape", journal = j-IJQC, volume = "92", number = "6", pages = "484--505", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10482", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2003", } @Article{Dimitrova:2003:IPV, author = "Yordanka Dimitrova and Bistra A. Stamboliyska", title = "Ab initio prediction of the vibrational spectra of the hydrogen-bonded complexes between {CO} and {HONO$_2$}", journal = j-IJQC, volume = "92", number = "6", pages = "506--515", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10488", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2003", } @Article{Pejov:2003:DFS, author = "Ljup{\v{c}}o Pejov", title = "Density functional study of indole--pyrrole heterodimer potential energy hypersurface", journal = j-IJQC, volume = "92", number = "6", pages = "516--527", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10519", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2003", } @Article{Du:2003:TIB, author = "Mao-Hua Du and Hai-Ping Cheng", title = "Transparent interface between classical molecular dynamics and first-principles molecular dynamics", journal = j-IJQC, volume = "93", number = "1", pages = "1--8", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10480", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Feb 2003", } @Article{Guseinov:2003:CME, author = "I. I. Guseinov and B. A. Mamedov", title = "Calculation of molecular electric and magnetic multipole moment integrals of integer and noninteger $n$ {Slater} orbitals using overlap integrals", journal = j-IJQC, volume = "93", number = "1", pages = "9--19", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10522", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Feb 2003", } @Article{Morales:2003:SSB, author = "Daniel A. Morales", title = "Systematic search of bounds for total $ \pi $-electron energy", journal = j-IJQC, volume = "93", number = "1", pages = "20--31", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10535", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2003", } @Article{Zamora:2003:CES, author = "Miguel A. Zamora and Marcelo F. Masman and Jos{\'e} A. Bombasaro and M{\'o}nica L. Freile and Valdir Cechinel Filho and Silvia N. L{\'o}pez and Susana A. Zacchino and Ricardo D. Enriz", title = "Conformational and electronic study of {N}-phenylalkyl-3,4-dichloromaleimides: {Ab} initio and {DFT} study", journal = j-IJQC, volume = "93", number = "1", pages = "32--46", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10524", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2003", } @Article{Ilarraza-Lomeli:2003:ECM, author = "A. C. Ilarraza-Lomel{\'\i} and M. N. Vald{\'e}s-Mart{\'\i}nez and A. L. Salas-Brito and R. P. Mart{\'\i}nez-y-Romero and H. N. N{\'u}{\~n}ez-Y{\'e}pez", title = "Erratum: {Calculation of matrix elements in relativistic quantum mechanics}", journal = j-IJQC, volume = "93", number = "1", pages = "47--47", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10557", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Ilarraza-Lomeli:2002:CME}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2003", } @Article{Defranceschi:2003:PSN, author = "M. Defranceschi and Cl. {Le Bris}", title = "Preface: {Some} numerical methods and modeling issues in quantum chemistry", journal = j-IJQC, volume = "93", number = "2", pages = "49--49", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10547", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2003", } @Article{Zhu:2003:AOC, author = "Wusheng Zhu and Herschel Rabitz", title = "Attaining optimal controls for manipulating quantum systems", journal = j-IJQC, volume = "93", number = "2", pages = "50--58", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10536", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Mar 2003", } @Article{Guidotti:2003:CQC, author = "C. Guidotti and O. Salvetti and N. Durante and U. T. Lamanna and G. P. Arrighini", title = "Computational quantum chemistry in terms of multicenter {Slater}-type orbitals: {Entirely} numerical procedure for the accurate evaluation of the basic integrals", journal = j-IJQC, volume = "93", number = "2", pages = "59--71", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10537", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2003", } @Article{Talman:2003:NMM, author = "James D. Talman", title = "Numerical methods for multicenter integrals for numerically defined basis functions applied in molecular calculations", journal = j-IJQC, volume = "93", number = "2", pages = "72--90", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10538", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Feb 2003", } @Article{DeFazio:2003:OPD, author = "Dario {De Fazio} and Simonetta Cavalli and Vincenzo Aquilanti", title = "Orthogonal polynomials of a discrete variable as expansion basis sets in quantum mechanics: {Hyperquantization} algorithm", journal = j-IJQC, volume = "93", number = "2", pages = "91--111", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10566", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Mar 2003", } @Article{Kryachko:2003:GSS, author = "Eugene S. Kryachko and Stephen Wilson", title = "Generation of systematic sequences of even-tempered basis sets: {Empirical} generating formulae", journal = j-IJQC, volume = "93", number = "2", pages = "112--120", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10540", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2003", } @Article{Mennucci:2003:IMP, author = "Benedetta Mennucci and Roberto Cammi", title = "Ab initio model to predict {NMR} shielding tensors for solutes in liquid crystals", journal = j-IJQC, volume = "93", number = "2", pages = "121--130", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10541", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Feb 2003", } @Article{Laug:2003:GFE, author = "P. Laug and H. Borouchaki", title = "Generation of finite element meshes on molecular surfaces", journal = j-IJQC, volume = "93", number = "2", pages = "131--138", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10542", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Feb 2003", } @Article{Fattebert:2003:FPM, author = "Jean-Luc Fattebert and Fran{\c{c}}ois Gygi", title = "First-principles molecular dynamics simulations in a continuum solvent", journal = j-IJQC, volume = "93", number = "2", pages = "139--147", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10548", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Mar 2003", } @Article{Dolbeault:2003:VMR, author = "Jean Dolbeault and Maria J. Esteban and Eric S{\'e}r{\'e}", title = "A variational method for relativistic computations in atomic and molecular physics", journal = j-IJQC, volume = "93", number = "3", pages = "149--155", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10549", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2003", } @Article{Berthier:2003:SCC, author = "G. Berthier and M. Defranceschi and C. {Le Bris}", title = "Shortcomings in computational chemistry", journal = j-IJQC, volume = "93", number = "3", pages = "156--165", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10550", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Mar 2003", } @Article{Savin:2003:ACA, author = "A. Savin and F. Colonna and R. Pollet", title = "Adiabatic connection approach to density functional theory of electronic systems", journal = j-IJQC, volume = "93", number = "3", pages = "166--190", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10551", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Mar 2003", } @Article{Deleuze:2003:ISC, author = "Michael S. Deleuze", title = "The issues of size and charge consistency and the implications of translation symmetry in advanced {Green}'s function theories", journal = j-IJQC, volume = "93", number = "3", pages = "191--211", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10552", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2003", } @Article{Valdemoro:2003:RDC, author = "C. Valdemoro and D. R. Alcoba and L. M. Tel", title = "Recent developments in the contracted {Schr{\"o}dinger} equation method: {Controlling} the {N}-representability of the second-order reduced density matrix", journal = j-IJQC, volume = "93", number = "3", pages = "212--222", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10553", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2003", } @Article{Maday:2003:PTA, author = "Yvon Maday and Gabriel Turinici", title = "Parallel in time algorithms for quantum control: {Parareal} time discretization scheme", journal = j-IJQC, volume = "93", number = "3", pages = "223--228", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10554", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Mar 2003", } @Article{Monard:2003:DER, author = "G{\'e}rald Monard and Xavier Prat-Resina and Angels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Determination of enzymatic reaction pathways using {QM\slash MM} methods", journal = j-IJQC, volume = "93", number = "3", pages = "229--244", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10555", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2003", } @Article{Cassam-Chenai:2003:APM, author = "P. Cassam-Chena{\"\i} and J. Li{\'e}vin", title = "Alternative perturbation method for the molecular vibration--rotation problem", journal = j-IJQC, volume = "93", number = "3", pages = "245--264", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10556", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Mar 2003", } @Article{Wang:2003:TDD, author = "Yuekui Wang and Gerhard Raabe and Charlotte Repges and J{\"o}rg Fleischhauer", title = "Time-dependent density functional theory calculations on the chiroptical properties of rubroflavin: {Determination} of its absolute configuration by comparison of measured and calculated {CD} spectra", journal = j-IJQC, volume = "93", number = "4", pages = "265--270", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10559", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Mar 2003", } @Article{Marin:2003:SMS, author = "J. L. Marin and G. Campoy and R. Riera", title = "Simple model to study some properties of {H} trapped in solids", journal = j-IJQC, volume = "93", number = "4", pages = "271--274", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10565", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Mar 2003", } @Article{Cao:2003:FCL, author = "Zexing Cao and Qianer Zhang", title = "Is the {FeC} cluster linear? {Theoretical} study of the equilibrium structure and bonding of {FeC}", journal = j-IJQC, volume = "93", number = "4", pages = "275--279", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10568", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Mar 2003", } @Article{Saha:2003:TDD, author = "Aparna Saha and Pranab Sarkar", title = "Tunneling dynamics of a double-well oscillator: {Effects} of barrier fluctuation and thermal modulation", journal = j-IJQC, volume = "93", number = "4", pages = "280--285", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10563", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Mar 2003", } @Article{Trindle:2003:SPT, author = "Carl Trindle", title = "Spin preference in twenty-valence electron systems of form {XCCY}", journal = j-IJQC, volume = "93", number = "4", pages = "286--293", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10558", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Mar 2003", } @Article{Li:2003:QCSa, author = "Ming Li and Wenxu Zheng and Rongxing He and Anmin Tian", title = "Quantum chemical study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine. {Part} 2. {Structures} of catalyst-alkoxyborane adduct with a four-membered ring and succeeding reaction intermediates", journal = j-IJQC, volume = "93", number = "4", pages = "294--306", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10534", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Mar 2003", } @Article{Li:2003:QCSb, author = "Ming Li and Wenxu Zheng and Anmin Tian", title = "Quantum chemical study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine. {Part} 3. {Properties} of intermediates during hydride transfer", journal = j-IJQC, volume = "93", number = "4", pages = "307--316", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10533", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Mar 2003", } @Article{Takeda:2003:FON, author = "R. Takeda and S. Yamanaka and K. Yamaguchi", title = "Fractional occupation numbers and spin density functional calculations of degenerate systems", journal = j-IJQC, volume = "93", number = "5", pages = "317--323", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10359", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2003", } @Article{Baruah:2003:DFS, author = "Tunna Baruah and Mark R. Pederson", title = "Density functional study of the conformers of {Co$_4$}-based single-molecule magnet", journal = j-IJQC, volume = "93", number = "5", pages = "324--331", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10491", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2003", } @Article{Harris:2003:CCT, author = "Frank E. Harris", title = "Comment on {``Computation of Two-Center Coulomb Integrals over Slater-Type Orbitals Using Elliptical Coordinates''}", journal = j-IJQC, volume = "93", number = "5", pages = "332--334", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10567", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Ozmen:2003:CTC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Apr 2003", } @Article{Zhao:2003:DLA, author = "Xian Zhao and Daren Guan and Xizhang Yi and Guibao Xu and Minhua Jiang", title = "Dynamic {Lie} algebraic formulation of second-order optical nonlinearity for substituted benzenes", journal = j-IJQC, volume = "93", number = "5", pages = "335--343", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10564", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2003", } @Article{Zheng:2003:IPE, author = "Neng Wu Zheng and Tao Wang", title = "Ionization potential of excited states of {Be}-like sequence in the concept of iso-spectrum-level series", journal = j-IJQC, volume = "93", number = "5", pages = "344--350", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10487", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2003", } @Article{Khakimov:2003:TBM, author = "Z. M. Khakimov and F. T. Umarova and N. T. Sulaymonov and A. E. Kiv and A. A. Levin", title = "Tight-binding molecular dynamics simulation of {Si H} bond dissociation in silicon clusters", journal = j-IJQC, volume = "93", number = "5", pages = "351--359", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10573", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2003", } @Article{Wang:2003:MIT, author = "J. X. Wang and Sabre Kais", title = "Metal--insulator transition in the {Hubbard} model on a triangular lattice with disorders: {Renormalization} group approach", journal = j-IJQC, volume = "93", number = "5", pages = "360--374", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10572", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2003", } @Article{Nikolaev:2003:ESP, author = "A. V. Nikolaev and P. N. Dyachkov", title = "Erratum: {Solution of periodic Poisson's equation and the Hartree--Fock approach for solids with extended electron states: Application to linear augmented plane wave method, International Journal of Quantum Chemistry, Volume 89, Number 2, 2002, pages 57--85}", journal = j-IJQC, volume = "93", number = "5", pages = "375--376", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10560", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Nikolaev:2002:SPP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2003", } @Article{Eskandari:2003:MBE, author = "M. R. Eskandari and F. Faghihi", title = "Minimum binding energy and size of the doubly muonic {T$_3$} molecule", journal = j-IJQC, volume = "93", number = "6", pages = "377--383", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10574", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Apr 2003", } @Article{Clark:2003:PAU, author = "Aurora E. Clark and Ernest R. Davidson", title = "Population analyses that utilize projection operators", journal = j-IJQC, volume = "93", number = "6", pages = "384--394", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10576", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Apr 2003", } @Article{Corongiu:2003:GPG, author = "Giorgina Corongiu and Paola Nava", title = "Gas-phase geometries and energies of bis (2,2$^\prime $-bipyridine) interacting either with {Cu(I)} or {Ag(I)}: {Computational} study", journal = j-IJQC, volume = "93", number = "6", pages = "395--404", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10582", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2003", } @Article{Xu:2003:API, author = "Xiao Ying Xu and Feng Cheng and Jian Hua Shen and Xiao Min Luo and Li Li Chen and Li Duo Yue and Yi Du and Fei Ye and Shan Hao Jiang and Da Yuan Zhu and Hua Liang Jiang and Kai Xian Chen", title = "Agonist--{PPAR}$ \gamma $ interactions: {Molecular} modeling study with docking approach", journal = j-IJQC, volume = "93", number = "6", pages = "405--410", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10575", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Apr 2003", } @Article{Nicolas:2003:TSS, author = "In{\'e}s Nicol{\'a}s and Martha Vilchis and Nidia Arag{\'o}n and Ren{\'e} Miranda and Germund Hojer and Miguel Castro", title = "Theoretical study of the structure and antimicrobial activity of horminone", journal = j-IJQC, volume = "93", number = "6", pages = "411--421", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10581", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2003", } @Article{Arissawa:2003:INA, author = "M{\'a}rcia Arissawa and Carlton Anthony Taft and Judith Felcman", title = "Investigation of nucleoside analogs with anti-{HIV} activity", journal = j-IJQC, volume = "93", number = "6", pages = "422--432", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10580", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2003", } @Article{Vadapalli:2003:TEF, author = "Ravi K. Vadapalli and Charles A. Weatherford and Ioana Banicescu and Ricolindo L. Cari{\~n}o and Jianping Zhu", title = "Transient effect of a free particle wave packet in the hydrodynamic formulation of the time-dependent {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "94", number = "1", pages = "1--6", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10571", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Apr 2003", } @Article{Wu:2003:CSI, author = "Jian Wu and D. J. Klein and T. G. Schmalz", title = "Computation on symmetry-invariant bases", journal = j-IJQC, volume = "94", number = "1", pages = "7--22", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10578", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2003", } @Article{Yi:2003:TIC, author = "Hai-Bo Yi and Xiang-Yuan Li and Sheng-Yong Yang and Xiao-Hui Duan", title = "Theoretical investigation of charge transfer excitation and charge recombination in acenaphthylene--tetracyanoethylene complex", journal = j-IJQC, volume = "94", number = "1", pages = "23--35", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10604", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Apr 2003", } @Article{Okuno:2003:TEE, author = "Yoshishige Okuno and Shinro Mashiko", title = "Theory of excitation energy transfer regarded as nonadiabatic transition 2: {Calculational} evidence of nonadiabatic interaction causing intermolecular excitation energy transfer", journal = j-IJQC, volume = "94", number = "1", pages = "36--43", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10579", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2003", } @Article{Zhou:2003:TII, author = "Zhengyu Zhou and Benni Du and Fu Aiping and Weichao Zhang", title = "Theoretical investigation of the isomers photolysis reaction for chlorine nitrate", journal = j-IJQC, volume = "94", number = "1", pages = "44--50", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10603", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Apr 2003", } @Article{Mireles:2003:TSM, author = "N. Mireles and L. E. Sansores and A. Mart{\'\i}nez and R. Salcedo", title = "Theoretical study of 4-, 5-, 6-, and 7-member ring superphane cages with a metal atom inside", journal = j-IJQC, volume = "94", number = "1", pages = "51--56", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10577", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Apr 2003", } @Article{Mondal:2003:SAC, author = "Chandan Kumar Mondal and Kaushik Maji and S. P. Bhattacharyya", title = "Simple approach to computing tunneling time: {Test} cases", journal = j-IJQC, volume = "94", number = "2", pages = "57--64", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10605", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Apr 2003", } @Article{Negadi:2003:RTB, author = "Tidjani N{\'e}gadi", title = "{Rumer}'s transformation, in biology, as the negation, in classical logic", journal = j-IJQC, volume = "94", number = "2", pages = "65--74", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10602", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2003", } @Article{Muller:2003:RPP, author = "Imke B. M{\"u}ller and Robin Santra and Lorenz S. Cederbaum", title = "Resonances and pseudoresonances in a potential with attractive {Coulomb} tail: {A} study using analytic-continuation techniques", journal = j-IJQC, volume = "94", number = "2", pages = "75--92", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10598", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2003", } @Article{Kakkar:2003:CDF, author = "Rita Kakkar", title = "{C$_3$H$_4$}: {Density} functional study of interconversion of isomers", journal = j-IJQC, volume = "94", number = "2", pages = "93--104", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10600", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2003", } @Article{Rivas-Silva:2003:DSD, author = "J. F. Rivas-Silva and A. Flores-Riveros and M. Berrondo", title = "{DFT} study of {1-D} {Li$_6$Gd(BO$_3$)$_3$}", journal = j-IJQC, volume = "94", number = "2", pages = "105--112", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10612", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2003", } @Article{Sandalov:2003:TSC, author = "Igor Sandalov and B{\"o}rje Johansson and Olle Eriksson", title = "Theory of strongly correlated electron systems: {Hubbard--Anderson} models from an exact {Hamiltonian}, and perturbation theory near the atomic limit within a nonorthogonal basis set", journal = j-IJQC, volume = "94", number = "3", pages = "113--143", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10599", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2003", } @Article{Cao:2003:BLF, author = "Zexing Cao and Wei Wu and Qianer Zhang", title = "Bond length features of linear carbon chains of finite to infinite size: {Visual} interpretation from {Pauling} bond orders", journal = j-IJQC, volume = "94", number = "3", pages = "144--149", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10628", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2003", } @Article{Orgaz:2003:CBT, author = "Emilio Orgaz and Jes{\'u}s Hern{\'a}ndez-Trujillo", title = "Chemical bonding in ternary magnesium hydrides", journal = j-IJQC, volume = "94", number = "3", pages = "150--164", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10621", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jun 2003", } @Article{Soriano-Correa:2003:PSP, author = "Catalina Soriano-Correa and Rodolfo O. Esquivel and Robin P. Sagar", title = "Physicochemical and structural properties of bacteriostatic sulfonamides: {Theoretical} study", journal = j-IJQC, volume = "94", number = "3", pages = "165--172", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10597", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2003", } @Article{Bader:2003:LEQ, author = "R. F. W. Bader", title = "Letter to the editor: {Quantum} mechanics, or orbitals?", journal = j-IJQC, volume = "94", number = "3", pages = "173--177", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10627", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2003", } @Article{Urdaneta:2003:ADI, author = "I. Urdaneta and J. L. Paz", title = "Algebraic derivation of the iterative-perturbative method as a global squeezing and displacement transformation", journal = j-IJQC, volume = "94", number = "4", pages = "179--188", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10636", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Palafox:2003:BST, author = "M. Alcolea Palafox and V. K. Rastogi and Lalit Mittal", title = "Benzonitriles: {Survey} of their importance and scaling of their vibrational frequencies", journal = j-IJQC, volume = "94", number = "4", pages = "189--204", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10561", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jun 2003", } @Article{Ai:2003:IPT, author = "Hongqi Ai and Yuxiang Bu and Ping Li", title = "Intramolecular proton transfer induced by divalent alkali earth metal cation in the gas state", journal = j-IJQC, volume = "94", number = "4", pages = "205--214", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10640", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2003", } @Article{Cabrera-Trujillo:2003:CPK, author = "R. Cabrera-Trujillo and J. R. Sabin and Y. {\"O}hrn and E. Deumens", title = "Case for projectile kinetic energy gain in stopping power studies", journal = j-IJQC, volume = "94", number = "4", pages = "215--221", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10642", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2003", } @Article{Putz:2003:EDS, author = "Mihai V. Putz", title = "Electronic density from structure factor determination in small deformed crystals", journal = j-IJQC, volume = "94", number = "4", pages = "222--231", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10475", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2003", } @Article{Jiang:2003:PGD, author = "Yang Jiang and Bo Tan and Zhong-Zhou Chen and Tong Liu and Ru-Gang Zhong and Yan-Mei Li and David Jeremy Stewart and Yu-Fen Zhao and Hua-Liang Jiang", title = "Phosphoryl group differentiating $ \alpha $-amino acids from $ \beta $- and $ \gamma $-amino acids in prebiotic peptide formation", journal = j-IJQC, volume = "94", number = "4", pages = "232--241", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10562", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2003", } @Article{Saha:2003:DSS, author = "Rajendra Saha and S. P. Bhattacharyya and Christopher D. Taylor and Yong Zhao and Thomas R. Cundari", title = "Direct solution of the {Schr{\"o}dinger} equation by a parallel genetic algorithm: {Cases} of an exactly solvable 2-{D} interacting oscillator and the hydrogen atom", journal = j-IJQC, volume = "94", number = "5", pages = "243--250", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10685", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2003", } @Article{Martinez:2003:CPH, author = "A. Martinez and P. Otto and J. Ladik", title = "Coupled-perturbed {Hartree--Fock} theory for quasi--one-dimensional periodic systems: {Calculation} of static and dynamic nonlinear optical properties of model systems", journal = j-IJQC, volume = "94", number = "5", pages = "251--268", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10750", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2003", } @Article{Li:2003:SSB, author = "Qian Shu Li and Qiao Jin and Qiong Luo and Au Chin Tang and Jian Kang Yu and Hong Xing Zhang", title = "Structure and stability of {B$_6$}, {B$_6^+$}, and {B$_6^-$} clusters", journal = j-IJQC, volume = "94", number = "5", pages = "269--278", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10682", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2003", } @Article{Xia:2003:DSC, author = "Qi Ying Xia and He Ming Xiao and Xue Hai Ju and Xue Dong Gong", title = "{DFT} study on cooperativity in the interactions of hydrazoic acid clusters", journal = j-IJQC, volume = "94", number = "5", pages = "279--286", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10643", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2003", } @Article{Worthington:2003:KIE, author = "Sharon E. Worthington and Adrian E. Roitberg and Morris Krauss", title = "Kinetic isotope effects in the active site of {{\em B. subtilis\/}} chorismate mutase", journal = j-IJQC, volume = "94", number = "5", pages = "287--292", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10641", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2003", } @Article{Ding:2003:RCG, author = "Shiliang Ding and Meishan Wang and Dongtai Feng and Bofu Li and Jiazhong Sun", title = "Recoupling coefficients of group {SO} (4) and their application to linear tetratomic molecules", journal = j-IJQC, volume = "94", number = "6", pages = "293--301", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10635", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2003", } @Article{Gineityte:2003:SAI, author = "V. Gineityte", title = "Semilocalized approach to investigation of chemical reactivity", journal = j-IJQC, volume = "94", number = "6", pages = "302--316", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10704", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2003", } @Article{Piris:2003:OPD, author = "Mario Piris and Peter Otto", title = "One-particle density matrix functional for correlation in molecular systems", journal = j-IJQC, volume = "94", number = "6", pages = "317--323", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10707", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2003", } @Article{Bofill:2003:RUH, author = "Josep Maria Bofill", title = "Remarks on the updated {Hessian} matrix methods", journal = j-IJQC, volume = "94", number = "6", pages = "324--332", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10709", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2003", } @Article{Ketrat:2003:TSA, author = "Sombat Ketrat and Jumras Limtrakul", title = "Theoretical study of the adsorption of ethylene on alkali-exchanged zeolites", journal = j-IJQC, volume = "94", number = "6", pages = "333--340", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10706", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2003", } @Article{Sulston:2003:MBO, author = "K. W. Sulston and S. G. Davison and B. L. Burrows", title = "Multisite bond and overlap treatment of polymer-chain band structure", journal = j-IJQC, volume = "94", number = "6", pages = "341--346", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10684", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2003", } @Article{Bonatsos:2003:MSR, author = "Dennis Bonatsos and B. A. Kotsos and P. P. Raychev and P. A. Terziev", title = "Molecular spectra from rotationally invariant {Hamiltonians} based on the quantum algebra $ {\rm su}_q $ (2) and irreducible tensor operators under $ {\rm su}_q $ (2)", journal = j-IJQC, volume = "95", number = "1", pages = "1--20", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10714", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2003", } @Article{Amovilli:2003:AAE, author = "C. Amovilli and {\'A}. Nagy and N. H. March", title = "Approximate ansatz for the expansion of the spherically averaged wave function in terms of interelectronic separation $ r_{12} $ for the {Hookean} atom, atomic ions, and the {H$_2$} molecule", journal = j-IJQC, volume = "95", number = "1", pages = "21--29", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10705", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2003", } @Article{Meng:2003:TDW, author = "Qing-Tian Meng and Guang-Hui Yang and Ke-Li Han", title = "Time-dependent wave packet approach to {Rabi} oscillation in strong laser field", journal = j-IJQC, volume = "95", number = "1", pages = "30--36", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10712", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2003", } @Article{Zambrano:2003:SEP, author = "Cesar Zambrano and Alfredo Sanchez and Luis Miguel Procel and Arvids Stashans", title = "Structural and electronic properties of {PbZr$_x$Ti$_{1 - x}$O$_3$} ($ x = 0.5, 0.375$): {A} quantum chemical study", journal = j-IJQC, volume = "95", number = "1", pages = "37--43", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10711", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2003", } @Article{Kumar:2003:SDD, author = "Anil Kumar and Marcus Elstner and S{\'a}ndor Suhai", title = "{SCC-DFTB-D} study of intercalating carcinogens: {Benzo(a)pyrene} and its metabolites complexed with the {G--C} base pair", journal = j-IJQC, volume = "95", number = "1", pages = "44--59", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10715", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2003", } @Article{Smeyers:2003:PXB, author = "Yves G. Smeyers and Wagner B. {De Almeida}", title = "Preface: {XI Brazilian Symposium on Theoretical Chemistry, 18--21 November 2001, Hotel Gl{\'o}ria, Caxambu, Minas Gerais, Brazil}", journal = j-IJQC, volume = "95", number = "2", pages = "61--62", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10694", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Anonymous:2003:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "95", number = "2", pages = "63--78", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10695", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2003", } @Article{DaCostaSilva:2003:SVC, author = "Fabr{\'\i}cio {Da Costa Silva} and Luiz A. F. Coelho and Frederico W. Tavares and M{\'a}rcio J. E. M. Cardoso", title = "Shear viscosity calculated by perturbation theory and molecular dynamics for dense fluids", journal = j-IJQC, volume = "95", number = "2", pages = "79--87", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10762", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2003", } @Article{Souza:2003:FCA, author = "Sarai S. Souza and Maria Matos", title = "Finite-cluster approximation for deep-level impurities in silicon carbide", journal = j-IJQC, volume = "95", number = "2", pages = "88--96", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10657", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2003", } @Article{Viterbo:2003:ISP, author = "V. C. Viterbo and J. L. Neves and J. P. Braga and R. P. G. Monteiro and W. F. {De Magalh{\~a}es}", title = "Inversion of simulated positron annihilation lifetime spectra by moving boundary subspaces", journal = j-IJQC, volume = "95", number = "2", pages = "97--102", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10658", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Liu:2003:NGD, author = "Chao-Ping Liu and J. J. Soares Neto", title = "Numerically generated {DVR} and generator coordinate approximation for calculating rotational energies of {H} and {H$_2$O}", journal = j-IJQC, volume = "95", number = "2", pages = "103--111", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10659", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jun 2003", } @Article{Lordeiro:2003:DMS, author = "R. A. Lordeiro and F. F. Guimar{\~a}es and J. C. Belchior and R. L. Johnston", title = "Determination of main structural compositions of nanoalloy clusters of {Cu$_x$Au$_y$} $ (x + y \leq 30)$ using a genetic algorithm approach", journal = j-IJQC, volume = "95", number = "2", pages = "112--125", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10660", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Honorio:2003:ASE, author = "K. M. Hon{\'o}rio and A. B. F. {Da Silva}", title = "An {AM1} study on the electron-donating and electron-accepting character of biomolecules", journal = j-IJQC, volume = "95", number = "2", pages = "126--132", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10661", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Alves:2003:TSS, author = "C. N. Alves and O. A. S. Romero and A. B. F. {Da Silva}", title = "Theoretical study on the stereochemistry of intramolecular hetero {Diels--Alder} cycloaddition reactions of azoalkenes", journal = j-IJQC, volume = "95", number = "2", pages = "133--136", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10662", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Rosseto:2003:TMA, author = "Renato Rosseto and Maria Domingues Vargas and Jordan {Del Nero}", title = "Theoretical modeling of alkynes", journal = j-IJQC, volume = "95", number = "2", pages = "137--143", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10663", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Pires:2003:GBS, author = "Jos{\'e} M. Pires and F. E. Jorge", title = "{Gaussian} basis sets for polyatomic molecules containing first- and second-row atoms", journal = j-IJQC, volume = "95", number = "2", pages = "144--148", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10664", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jun 2003", } @Article{Silva:2003:QCS, author = "Washington B. Silva and Eberth de A. Corr{\^e}a and Paulo H. Acioli and Ricardo Gargano", title = "Quantum and classical study of vibrational states of {H$_2$}$^+$ and {H$_3$}$^+$ molecules", journal = j-IJQC, volume = "95", number = "2", pages = "149--152", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10665", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2003", } @Article{DaSilvaPinheiro:2003:DPB, author = "Cleber {Da Silva Pinheiro} and Geraldo {Magela e Silva}", title = "Dynamics of polarons and bipolarons with interchain coupling in conjugated polymers", journal = j-IJQC, volume = "95", number = "2", pages = "153--158", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10666", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Vilela:2003:QTC, author = "Alessandra F. A. Vilela and Ricardo Gargano and Kleber C. Mundim and J. J. Soares Neto", title = "Quasiclassical trajectory calculations of isotopic reactions {Na + XF $ \rightarrow $ NaF + X (X $=$ D, T and M$ \mu $)} on two different potential energy surfaces", journal = j-IJQC, volume = "95", number = "2", pages = "159--163", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10667", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2003", } @Article{Xavier:2003:IMM, author = "Eder Severino Xavier and H{\'e}lio Anderson Duarte", title = "Interaction of {M\bond{}Sn (M $=$ Ru, Rh, Pd)} dimers with {CH$_2$} and {CF$_2$}: {A} density functional study", journal = j-IJQC, volume = "95", number = "2", pages = "164--176", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10668", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Salazar:2003:DFT, author = "Mary C. Salazar and Jos{\'e} L. Paz and Antonio J. Hern{\'a}ndez and Carlos {Manzanares I} and Eduardo V. Lude{\~n}a", title = "Density functional theory test study on the {CO\dottedbond{}He} dimer", journal = j-IJQC, volume = "95", number = "2", pages = "177--183", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10669", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Neto:2003:GBS, author = "A. Canal Neto and B. L. Rodrigues and F. E. Jorge and E. V. R. {De Castro}", title = "{Gaussian} basis sets for low-lying excited states of the atoms from {He} to {Kr}", journal = j-IJQC, volume = "95", number = "2", pages = "184--189", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10670", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2003", } @Article{Librelon:2003:HAG, author = "P. R. Librelon and F. E. Jorge", title = "Highly accurate {Gaussian} basis sets for the atoms from {H} through {Xe}", journal = j-IJQC, volume = "95", number = "2", pages = "190--193", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10671", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Duani:2003:IQS, author = "Helena Duani and H{\'e}lio A. Duarte and Wagner B. {De Almeida}", title = "Investigation of the quality of standard sulfur basis sets for molecules using a new generator coordinate method approach: {Application} to 2,2$^\prime $-bithiophene", journal = j-IJQC, volume = "95", number = "2", pages = "194--204", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10672", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:32:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{Pelegrini:2003:MST, author = "Marina Pelegrini and Orlando Roberto-Neto and Francisco B. C. Machado", title = "{MRSDCI} study of the two lower-lying doublet electronic states of the {BeB}, {MgB}, and {CaB} molecules", journal = j-IJQC, volume = "95", number = "3", pages = "205--212", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10673", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2003", } @Article{DelNero:2003:IES, author = "Jordan {Del Nero} and Celso P. {De Melo}", title = "Investigation of the excited states of resveratrol and related molecules", journal = j-IJQC, volume = "95", number = "3", pages = "213--218", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10676", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2003", } @Article{Lavarda:2003:RBA, author = "F. C. Lavarda", title = "Relation between antioxidant activity and electronic structure of phenols", journal = j-IJQC, volume = "95", number = "3", pages = "219--223", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10692", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jul 2003", } @Article{PereiraDaSilva:2003:PQS, author = "Andre Elvas {Pereira Da Silva} and Geraldo {Magela e Silva}", title = "Polyacetylene as a qubit system", journal = j-IJQC, volume = "95", number = "3", pages = "224--229", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10677", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2003", } @Article{Marcal:2003:IMT, author = "Nei Mar{\c{c}}al and Bernardo Laks", title = "Insulator-to-metal transition on polyselenophene", journal = j-IJQC, volume = "95", number = "3", pages = "230--236", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10678", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2003", } @Article{Kiralj:2003:CCC, author = "Rudolf Kiralj and M{\'a}rcia M. C. Ferreira", title = "Combined computational and chemometric study of 1 {H}-indole-3-acetic acid", journal = j-IJQC, volume = "95", number = "3", pages = "237--251", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10693", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Aug 2003", } @Article{Giro:2003:SSE, author = "R. Giro and D. S. Galv{\~a}o", title = "Semiempirical studies of the electronic structure of polyphenylene sulfide phenyleneamine", journal = j-IJQC, volume = "95", number = "3", pages = "252--259", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10722", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2003", } @Article{Lee:2003:ERE, author = "M.-T. Lee and I. Iga and L. M. Brescansin and L. E. Machado", title = "Elastic and rotational excitation cross sections for electron--nitrous oxide collisions", journal = j-IJQC, volume = "95", number = "3", pages = "260--266", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10679", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2003", } @Article{Ramalho:2003:INI, author = "Teodorico C. Ramalho and Tales L. C. Martins and Luiz Eduardo and Pizarro Borges and Jos{\'e} Daniel Figueroa-Villar", title = "Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes", journal = j-IJQC, volume = "95", number = "3", pages = "267--273", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10680", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2003", } @Article{Nascimento:2003:RMG, author = "D. L. Nascimento and A. L. A. Fonseca", title = "Relativistic method to get analytic solutions for many-body problems: {Application} to the {H} molecule", journal = j-IJQC, volume = "95", number = "3", pages = "274--280", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10681", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2003", } @Article{Filho:2003:UNN, author = "T. M. Rocha Filho and Z. T. {Oliveira, Jr.} and L. A. C. Malbouisson and R. Gargano and J. J. Soares Neto", title = "The use of neural networks for fitting potential energy surfaces: {A} comparative case study for the {H} molecule", journal = j-IJQC, volume = "95", number = "3", pages = "281--288", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10696", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Amaral:2003:QMH, author = "M. S. Amaral and M. Loos and A. S. Ito", title = "A {QM\slash MM} hybrid simulation of 5-hydroxytryptophan in solution", journal = j-IJQC, volume = "95", number = "3", pages = "289--294", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10697", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2003", } @Article{Costa:2003:PRN, author = "Maria Cristina Andreazza Costa and Lauro Euclides Soares Barata and Bartira Rossi-Bergmann and Yuji Takahata", title = "Pattern recognition and neural networks applied to structure--activity relationships of neolignans tested against {Leishmania} amazonensis using quantum chemical and topological descriptors", journal = j-IJQC, volume = "95", number = "3", pages = "295--302", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10698", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Laschuk:2003:IPW, author = "Eduardo F. Laschuk and M{\'a}rcio M. Martins and Stefano Evangelisti", title = "Ab initio potentials for weakly interacting systems: {Homonuclear} rare gas dimers", journal = j-IJQC, volume = "95", number = "3", pages = "303--312", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10738", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2003", } @Article{Faria:2003:CAE, author = "Luciano Emerich Faria and Claudio Luis Donnici and J{\'u}lio C{\'e}sar Dias Lopes", title = "Conformational analysis and electronic interactions of 2-thiosubstituted cyclohexanones by semiempirical method {PM3}", journal = j-IJQC, volume = "95", number = "3", pages = "313--321", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10699", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2003", } @Article{DeMCarneiro:2003:HEH, author = "Jos{\'e} Walkimar {De M.Carneiro} and Jacques F. Dias and Jos{\'e} Glauco R. Tostes and Peter R. Seidl and Carlton A. Taft", title = "Hyperconjugation effects of hydroxyl and amine groups on chemical shifts of neighboring carbon nuclei", journal = j-IJQC, volume = "95", number = "3", pages = "322--328", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10760", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2003", } @Article{Guerini:2003:SEV, author = "Silvete Guerini and Paulo Piquini", title = "Structural, electronic, and vibrational properties of {B$_x$N$_y$} $ (x + y = 6)$ clusters", journal = j-IJQC, volume = "95", number = "3", pages = "329--335", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10700", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2003", } @Article{Lavor:2003:DAG, author = "Carlile Lavor", title = "A deterministic approach for global minimization of molecular potential energy functions", journal = j-IJQC, volume = "95", number = "3", pages = "336--343", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10701", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2003", } @Article{Ohrn:2003:Ia, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "95", number = "4--5", pages = "345--345", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10793", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Anonymous:2003:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "95", number = "4--5", pages = "346--364", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10794", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2003", } @Article{King:2003:ECA, author = "James W. King and Stephen P. Molnar", title = "Electronic and charge aspects of potential endocrine disruptors: {Applications} to pharmacological clustering", journal = j-IJQC, volume = "95", number = "4--5", pages = "365--371", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10755", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Ohta:2003:UQM, author = "Yasuhito Ohta and Koji Ohta and Kenichi Kinugawa", title = "Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory", journal = j-IJQC, volume = "95", number = "4--5", pages = "372--379", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10619", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jun 2003", } @Article{Boettger:2003:SPF, author = "Jonathan Carl Boettger", title = "Spin-polarized fully relativistic linear combinations of {Gaussian}-type orbitals calculations for {{\em fcc}} plutonium", journal = j-IJQC, volume = "95", number = "4--5", pages = "380--386", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10588", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2003", } @Article{Pan:2003:CHK, author = "Xiao-Yin Pan and Viraht Sahni", title = "Corollary to the {Hohenberg--Kohn} theorem", journal = j-IJQC, volume = "95", number = "4--5", pages = "387--393", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10595", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2003", } @Article{Zhang:2003:GTB, author = "X.-G. Zhang and P. S. Krsti{\'c} and W. H. Butler", title = "Generalized tight-binding approach for molecular electronics modeling", journal = j-IJQC, volume = "95", number = "4--5", pages = "394--403", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10675", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2003", } @Article{Kutzelnigg:2003:EPF, author = "Werner Kutzelnigg", title = "$n$-{Electron} problem and its formulation in terms of $k$-particle density cumulants", journal = j-IJQC, volume = "95", number = "4--5", pages = "404--423", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10751", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2003", } @Article{Weiner:2003:NMG, author = "B. Weiner", title = "A novel method for generating approximate wavefunctions", journal = j-IJQC, volume = "95", number = "4--5", pages = "424--441", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10593", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2003", } @Article{Talman:2003:ONO, author = "James D. Talman", title = "Optimization of numerical orbitals in molecular {MO-LCAO} calculations", journal = j-IJQC, volume = "95", number = "4--5", pages = "442--450", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10781", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Sep 2003", } @Article{Misra:2003:IEM, author = "Anirban Misra and D. J. Klein and Sambhu N. Datta and N. H. March", title = "Internal energy and magnetic moment of three-dimensional ferromagnets", journal = j-IJQC, volume = "95", number = "4--5", pages = "451--454", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10594", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2003", } @Article{Wu:2003:SVB, author = "Jian Wu and T. G. Schmalz and D. J. Klein", title = "Semiempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings", journal = j-IJQC, volume = "95", number = "4--5", pages = "455--460", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10590", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2003", } @Article{Nakano:2003:MCW, author = "Masayoshi Nakano and Kizashi Yamaguchi", title = "{Monte Carlo Wave Function (MCWF)} approach to dissipative quantum systems interacting with a single-mode quantized field", journal = j-IJQC, volume = "95", number = "4--5", pages = "461--471", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10752", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2003", } @Article{Takahata:2003:OTE, author = "Masahiro Takahata and Masayoshi Nakano and Satoru Yamada and Kizashi Yamaguchi", title = "One- and two-exciton migration dynamics of a dendritic molecular aggregate", journal = j-IJQC, volume = "95", number = "4--5", pages = "472--478", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10702", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2003", } @Article{Hutter:2003:MPT, author = "Michael C. Hutter and Volkhard Helms", title = "Mechanism of phosphoryl transfer in kinases investigated by semiempirical calculations", journal = j-IJQC, volume = "95", number = "4--5", pages = "479--486", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10651", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2003", } @Article{Rehr:2003:TDD, author = "J. J. Rehr and A. L. Ankudinov", title = "Time-dependent density functional theory calculations of {X}-ray absorption", journal = j-IJQC, volume = "95", number = "4--5", pages = "487--492", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10703", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2003", } @Article{Lambin:2003:CSI, author = "P. Lambin and G. I. M{\'a}rk and V. Meunier and L. P. Bir{\'o}", title = "Computation of {STM} images of carbon nanotubes", journal = j-IJQC, volume = "95", number = "4--5", pages = "493--503", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10587", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2003", } @Article{Porter:2003:FOP, author = "L. E. Porter", title = "Further observations of projectile-$z$ dependence in target parameters of modified {Bethe--Bloch} theory", journal = j-IJQC, volume = "95", number = "4--5", pages = "504--511", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10589", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2003", } @Article{Yamanaka:2003:SCF, author = "S. Yamanaka and R. Takeda and T. Kawakami and S. Nakano and D. Yamaki and S. Yamada and K. Nakata and T. Sakuma and T. Takada and K. Yamaguchi", title = "Spin correlation functions by generalized spin orbital density functional and multireference approaches", journal = j-IJQC, volume = "95", number = "4--5", pages = "512--520", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10753", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Aug 2003", } @Article{Bittner:2003:ERD, author = "Eric R. Bittner and Stoyan Karabunarliev", title = "Energy relaxation dynamics and universal scaling laws in organic light-emitting diodes", journal = j-IJQC, volume = "95", number = "4--5", pages = "521--531", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10754", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2003", } @Article{Isobe:2003:UCI, author = "Hiroshi Isobe and Shusuke Yamanaka and Kizashi Yamaguchi", title = "Utility of chemical indices for transition structures of pericyclic reactions: {Case} study of the cope rearrangement", journal = j-IJQC, volume = "95", number = "4--5", pages = "532--545", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10782", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Sep 2003", } @Article{Claeyssens:2003:BPC, author = "Frederik Claeyssens and Josep M. Oliva and Paul W. May and Neil L. Allan", title = "Binary phosphorus--carbon compounds: {The} series {P$_4$C$_{3 + 8n}$}", journal = j-IJQC, volume = "95", number = "4--5", pages = "546--553", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10592", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2003", } @Article{Tei:2003:SDN, author = "Minaru Tei and Yoichi Mizuno and Yoshinori Manmoto and Ryuichi Sawae and Kenichi Takarabe", title = "Study of decoherence in a {NMR} quantum computer using tetrafluoropyridine", journal = j-IJQC, volume = "95", number = "4--5", pages = "554--557", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10686", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2003", } @Article{Sawae:2003:GCI, author = "Ryuichi Sawae and Toshio Sakata and Minaru Tei and Kenichi Takarabe and Yoshinori Manmoto", title = "{Gray} code and the initialization problem of {NMR} quantum computers", journal = j-IJQC, volume = "95", number = "4--5", pages = "558--560", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10631", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2003", } @Article{Kim:2003:ISI, author = "Seong-Gon Kim and Sungho Kim and Jun Shen and B. Z. Nosho and S. C. Erwin and L. J. Whitman", title = "Interface structures of {III--V} semiconductor heterostructures", journal = j-IJQC, volume = "95", number = "4--5", pages = "561--571", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10687", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2003", } @Article{Ludwig:2003:EPB, author = "Valdemir Ludwig and Kaline Coutinho and Antonio Carlos Borin and Sylvio Canuto", title = "Electronic polarization of {1H}-benzotriazole in water: {Ground} and first excited-state dipole moments", journal = j-IJQC, volume = "95", number = "4--5", pages = "572--579", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10688", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2003", } @Article{Head:2003:IRO, author = "John D. Head", title = "Inclusion of {Rydberg} orbitals in semiempirical calculations on excited states?", journal = j-IJQC, volume = "95", number = "4--5", pages = "580--592", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10624", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2003", } @Article{Ortiz:2003:QAE, author = "J. V. Ortiz", title = "Quasiparticle approximations and electron propagator theory", journal = j-IJQC, volume = "95", number = "4--5", pages = "593--599", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10632", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Sep 2003", } @Article{Klein:2003:QDR, author = "D. J. Klein", title = "Quasilocal defects in regular planar networks: {Categorization} for molecular cones", journal = j-IJQC, volume = "95", number = "4--5", pages = "600--616", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10774", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Sep 2003", } @Article{Ge:2003:GOS, author = "Yingbin Ge and John D. Head", title = "Global optimization of {Si$_x$H$_y$} at the ab initio level via an iteratively parametrized semiempirical method", journal = j-IJQC, volume = "95", number = "4--5", pages = "617--626", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10630", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2003", } @Article{Renugopalakrishnan:2003:RBD, author = "V. Renugopalakrishnan and A. Strzelczyk and Pingzou Li and A. A. Mokhnatyuk and Sachin H. Gursahani and Mahesh Nagaraju and M. Prabhakaran and H. Arjomandi and Shoba L. Lakka", title = "Retroengineering bacteriorhodopsins: {Design} of smart proteins by bionanotechnology", journal = j-IJQC, volume = "95", number = "4--5", pages = "627--631", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10654", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2003", } @Article{Jin:2003:CPR, author = "Ping Jin and Tore Brinck and Jane S. Murray and Peter Politzer", title = "Computational prediction of relative group polarizabilities", journal = j-IJQC, volume = "95", number = "4--5", pages = "632--637", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10639", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2003", } @Article{Podeszwa:2003:COS, author = "Rafa{\l} Podeszwa and Rodney J. Bartlett", title = "Crystal orbital study of polycarbonyl", journal = j-IJQC, volume = "95", number = "4--5", pages = "638--642", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10655", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2003", } @Article{Hazra:2003:DEI, author = "Anirban Hazra and Marcel Nooijen", title = "Derivation and efficient implementation of a recursion formula to calculate harmonic {Franck--Condon} factors for polyatomic molecules", journal = j-IJQC, volume = "95", number = "4--5", pages = "643--657", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10723", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Oct 5 17:39:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2003", } @Article{Barnett:2003:LCA, author = "Michael P. Barnett and James Harrison", title = "{Leland Cullen Allen}", journal = j-IJQC, volume = "95", number = "6", pages = "659--662", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10763", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2003", } @Article{Anonymous:2003:LCA, author = "Anonymous", title = "{Leland Cullen Allen}: {Bibliography} and theses", journal = j-IJQC, volume = "95", number = "6", pages = "663--677", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10783", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2003", } @Article{Lesk:2003:EPB, author = "Arthur M. Lesk", title = "From electrons to proteins and back again", journal = j-IJQC, volume = "95", number = "6", pages = "678--682", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10653", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2003", } @Article{Rauk:2003:PEB, author = "A. Rauk and D. A. Armstrong", title = "Potential energy barriers for dissociative attachment to {HF.HF} and {HCl.HCl}: {Ab} initio study", journal = j-IJQC, volume = "95", number = "6", pages = "683--696", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10607", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Rauk:2004:EPE}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2003", } @Article{Gearhart:2003:MQM, author = "Dorothy J. Gearhart and James F. Harrison and Katharine L. C. Hunt", title = "Molecular quadrupole moments of {HCCH}, {FCCF}, and {ClCCCl}", journal = j-IJQC, volume = "95", number = "6", pages = "697--705", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10586", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2003", } @Article{Gaffney:2003:CDM, author = "Shannon M. Gaffney and Joseph F. Capitani and Lyana Castaldo and Abhijit Mitra", title = "Critical distance model for the energy of activation of the {Bergman} cyclization of enediynes", journal = j-IJQC, volume = "95", number = "6", pages = "706--712", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10689", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2003", } @Article{Deakyne:2003:RBD, author = "Carol A. Deakyne and Le Li and Wencui Zheng and Danyu Xu and Joel F. Liebman", title = "Regularities in the bond dissociation enthalpies of molecules of types {AB} and {BAB}: {Energetics} of 10- and 16-valence electron ions of groups 13, 15, and 16", journal = j-IJQC, volume = "95", number = "6", pages = "713--718", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10623", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2003", } @Article{Schmiedekamp:2003:RBM, author = "Ann Schmiedekamp and Mendel Schmiedekamp and K. P. R. Nair", title = "Rotational barriers of methyl fluorosulfonate and chlorosulfonate: {Comparison} between computational methods and experiment", journal = j-IJQC, volume = "95", number = "6", pages = "719--730", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10615", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jun 2003", } @Article{Li:2003:MST, author = "Qianshu Li and Shunfeng L{\"u} and Yaoming Xie and Paul V. R. Schleyer and Henry F. {Schaefer III}", title = "Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: {Cl$_2$O$_n$ \slash Cl$_2$O} $ (n = 1 {\rm - -}4)$", journal = j-IJQC, volume = "95", number = "6", pages = "731--757", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10634", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jun 2003", } @Article{Whitten:2003:LOI, author = "J. L. Whitten", title = "Localized orbital interactions: $d$-electron exchange and correlation", journal = j-IJQC, volume = "95", number = "6", pages = "758--767", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10608", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jun 2003", } @Article{Nooijen:2003:FPS, author = "Marcel Nooijen", title = "First-principles simulation of the {UV} absorption spectrum of ketene", journal = j-IJQC, volume = "95", number = "6", pages = "768--783", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10724", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2003", } @Article{Mahavadi:2003:SEP, author = "Madhavi Mahavadi and Diana N. Zeiger and Dahlia Naqib and Maria Victoria Roux and Rafael Notario and Joel F. Liebman", title = "The strain energy of perchlorocyclopropane is small: {It} might even be negative. {A} density functional theory study of perhalocycloalkanes", journal = j-IJQC, volume = "95", number = "6", pages = "784--790", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10585", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2003", } @Article{Barnett:2003:MII, author = "Michael P. Barnett", title = "Molecular integrals and information processing", journal = j-IJQC, volume = "95", number = "6", pages = "791--805", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10614", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jun 2003", } @Article{Seida:2003:IMS, author = "Pamela R. Seida and Jeanne W. Bundens and Michelle M. Francl", title = "Ab initio {MO} study of the symmetrical and asymmetrical isomers of bridging alkynylaluminum and alkynylberyllium dimers", journal = j-IJQC, volume = "95", number = "6", pages = "806--809", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10690", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2003", } @Article{Jemmis:2003:EMC, author = "Eluvathingal D. Jemmis and Pattiyil Parameswaran and Anakuthil Anoop", title = "Effect of metal complexation on ring opening of bowl-shaped hydrocarbons: {Theoretical} study", journal = j-IJQC, volume = "95", number = "6", pages = "810--815", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10606", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2003", } @Article{Nesbet:2003:NPI, author = "R. K. Nesbet", title = "Nonlocal potentials in independent-electron models", journal = j-IJQC, volume = "95", number = "6", pages = "816--820", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10613", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jun 2003", } @Article{Sharma:2003:IMD, author = "Manu Sharma and Yudong Wu and Roberto Car", title = "Ab initio molecular dynamics with maximally localized {Wannier} functions", journal = j-IJQC, volume = "95", number = "6", pages = "821--829", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10633", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2003", } @Article{Ko:2003:DCS, author = "Gwon Hee Ko and William H. Fink", title = "Determination of the crystalline structure of nonlinear molecules in a combined quantum chemical and classic lattice potential description", journal = j-IJQC, volume = "95", number = "6", pages = "830--836", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10652", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2003", } @Article{Craig:2003:ESC, author = "Norman C. Craig and Peter Groner and Donald C. McKean and Michael J. Tubergen", title = "Equilibrium structures for the {\em cis\/} and {\em trans\/} isomers of 1,2-difluoroethylene and the {\em cis,trans\/} isomer of 1,4-difluorobutadiene", journal = j-IJQC, volume = "95", number = "6", pages = "837--852", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10616", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2003", } @Article{Chi:2003:SSP, author = "X. Chi and M. E. Itkis and F. S. Tham and R. T. Oakley and A. W. Cordes and R. C. Haddon", title = "Synthesis, structure, and physical properties of a new phenalenyl-based neutral radical crystal: {Correlation} between structure and transport properties in carbon-based molecular conductors", journal = j-IJQC, volume = "95", number = "6", pages = "853--865", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10759", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2003", } @Article{Rai:2003:ICC, author = "Sachchida N. Rai and Heinz-Peter Liebermann and Robert J. Buenker and Mineo Kimura", title = "Ab initio {CI} calculations of the potential curves and nonadiabatic coupling matrix elements for collisions of protons with the ethylene molecule", journal = j-IJQC, volume = "95", number = "6", pages = "866--876", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10584", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2003", } @Article{Ayers:2003:SCM, author = "Paul W. Ayers and Robert G. Parr", title = "Sufficient condition for monotonic electron density decay in many-electron systems", journal = j-IJQC, volume = "95", number = "6", pages = "877--881", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10622", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jun 2003", } @Article{Schreiber:2003:OBS, author = "Marko Schreiber and Volker Buss", title = "Origin of the bathochromic shift in the early photointermediates of the rhodopsin visual cycle: {A CASSCF\slash CASPT2} study", journal = j-IJQC, volume = "95", number = "6", pages = "882--889", month = "????", year = "2003", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10691", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Fri Sep 30 11:18:52 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Peterangelo:2004:SIA, author = "Stephen C. Peterangelo and Paul G. Seybold", title = "Synergistic interactions among {QSAR} descriptors", journal = j-IJQC, volume = "96", number = "1", pages = "1--9", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10591", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2003", } @Article{Yamaki:2004:FUR, author = "Daisuke Yamaki and Tadafumi Ohsaku and Hidemi Nagao and Kizashi Yamaguchi", title = "Formulation of unrestricted and restricted {Hartree--Fock--Bogoliubov} equations", journal = j-IJQC, volume = "96", number = "1", pages = "10--16", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10788", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2003", } @Article{Dungsrikaew:2004:CMP, author = "Virasak Dungsrikaew and Jumras Limtrakul and Kersti Hermansson and Michael Probst", title = "Comparison of methods for point-charge representation of electrostatic fields", journal = j-IJQC, volume = "96", number = "1", pages = "17--22", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10789", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2003", } @Article{Schiott:2004:TTB, author = "B. Schi{\o}tt and J. Overgaard and F. K. Larsen and B. B. Iversen", title = "Testing theory beyond molecular structure: {Electron} density distributions of complex molecules", journal = j-IJQC, volume = "96", number = "1", pages = "23--31", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10791", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2003", } @Article{Shigeta:2004:HQM, author = "Yasuteru Shigeta", title = "Hybrid {QM\slash MM} studies on energetics of malonaldehyde in condensed phase", journal = j-IJQC, volume = "96", number = "1", pages = "32--41", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10790", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2003", } @Article{Datta:2004:TDE, author = "Sambhu N. Datta", title = "Transformed {Dirac} equation for the hydrogen atom, comparison with previous approaches in momentum space, and the anomalous {Zeeman} effect in momentum representation", journal = j-IJQC, volume = "96", number = "1", pages = "42--55", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10765", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Sep 2003", } @Article{Palting:2004:GAV, author = "Pancracio Palting and Jorge Ricardo Letelier and Ying Nan Chiu", title = "Geminal approach to vibronic models of superconductivity in crystals. {I}. {The Jahn--Teller} effect", journal = j-IJQC, volume = "96", number = "1", pages = "56--68", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10785", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2003", } @Article{Rauk:2004:EPE, author = "A. Rauk and D. A. Armstrong", title = "Erratum: {Potential energy barriers for dissociative attachment to HF.HF and HCl.HCl: An ab initio study}", journal = j-IJQC, volume = "96", number = "1", pages = "69--69", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10810", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Rauk:2003:PEB}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Oct 2003", } @Article{Tchougreeff:2004:Ia, author = "Andrei L. Tchougr{\'e}eff", title = "Introduction", journal = j-IJQC, volume = "96", number = "2", pages = "71--72", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10543", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2003", } @Article{Berzigiyarov:2004:NPC, author = "Parvaz K. Berzigiyarov and Valentine A. Zayets and Ilya Y. Ginzburg and Vladimir F. Razumov and Elena F. Sheka", title = "{NANOVIBR}: {Parallel} codes for semiempirical quantum chemical and harmonic vibration large-scale calculations", journal = j-IJQC, volume = "96", number = "2", pages = "73--79", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10544", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2003", } @Article{Panina:2004:DSR, author = "Natalia S. Panina and Alexander N. Beljaev and Svetlana A. Simanova and Mario Calligaris", title = "{DFT} study of the role of intermolecular interactions in the formation of stable halogeno-- and ammineaqua-- {platinum(II)} coordination compounds", journal = j-IJQC, volume = "96", number = "2", pages = "80--88", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10644", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2003", } @Article{Dronskowski:2004:IFA, author = "Richard Dronskowski", title = "Itinerant ferromagnetism and antiferromagnetism from the perspective of chemical bonding", journal = j-IJQC, volume = "96", number = "2", pages = "89--94", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10583", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Apr 2003", } @Article{Evarestov:2004:CBC, author = "R. A. Evarestov and V. P. Smirnov and D. E. Usvyat", title = "Chemical bonding in crystalline silver halides: {Wannier}-type atomic functions approach", journal = j-IJQC, volume = "96", number = "2", pages = "95--105", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10645", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Evarestov:2004:QCC, author = "R. A. Evarestov and V. E. Stefanov and V. A. Karasev and A. V. Bandura", title = "Quantum chemical calculation of crystalline model of biomembrane", journal = j-IJQC, volume = "96", number = "2", pages = "106--115", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10610", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Baranovski:2004:EST, author = "V. I. Baranovski and O. O. Lubimova", title = "Excited states of transition metal compounds: {Quantum} chemistry of relaxation effects", journal = j-IJQC, volume = "96", number = "2", pages = "116--122", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10646", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2003", } @Article{Vysotsky:2004:CTP, author = "Y. B. Vysotsky and V. S. Bryantsev", title = "Calculation of thermochemical properties of conjugated radicals", journal = j-IJQC, volume = "96", number = "2", pages = "123--135", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10545", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2003", } @Article{Yuryeva:2004:IIB, author = "E. I. Yuryeva and A. L. Ivanovskii", title = "Investigation of interatomic bonding in {3C-SiC:M} by nonempirical quantum chemistry methods", journal = j-IJQC, volume = "96", number = "2", pages = "136--141", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10611", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2003", } @Article{Lebedev:2004:FCN, author = "N. G. Lebedev and I. V. Zaporotskova and L. A. Chernozatonskii", title = "Fluorination of carbon nanotubes: {Quantum} chemical investigation within {MNDO} approximation", journal = j-IJQC, volume = "96", number = "2", pages = "142--148", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10674", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2003", } @Article{Zaporotskova:2004:SRH, author = "I. V. Zaporotskova and N. G. Lebedev and L. A. Chernozatonskii", title = "Single and regular hydrogenation and oxidation of carbon nanotubes: {MNDO} calculations", journal = j-IJQC, volume = "96", number = "2", pages = "149--154", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10647", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2003", } @Article{Lebedev:2004:OSC, author = "N. G. Lebedev and I. V. Ponomareva and L. A. Chernozatonskii", title = "Orbital-stoichiometric cluster model of carbon nanotube generation on quantum dots of diamond surface", journal = j-IJQC, volume = "96", number = "2", pages = "155--166", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10721", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Changa:2004:SOE, author = "Maris E. Changa and Andrei V. Scherbinin and Vladimir I. Pupyshev", title = "Spectra of one-electron atom in a spherical cavity", journal = j-IJQC, volume = "96", number = "2", pages = "167--174", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10637", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2003", } @Article{Tchougreeff:2004:DMMa, author = "A. L. Tchougr{\'e}eff and A. M. Tokmachev", title = "Deductive molecular mechanics of $ s p^3 $ carbon atom", journal = j-IJQC, volume = "96", number = "2", pages = "175--184", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10618", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Pupyshev:2004:BSM, author = "Vladimir I. Pupyshev and Alexandr Y. Ermilov", title = "Bound states of multipoles", journal = j-IJQC, volume = "96", number = "3", pages = "185--192", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10570", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2003", } @Article{Dolgov:2004:SNM, author = "Eugeniy K. Dolgov and Vadim A. Bataev and Igor A. Godunov", title = "Structure of the nitrosomethane molecule {(CH$_3$NO)} in the ground electronic state: {Testing} of ab initio methods for the description of potential energy surface", journal = j-IJQC, volume = "96", number = "3", pages = "193--201", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10683", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2003", } @Article{Izmailov:2004:MMB, author = "Arthur Izmailov and Andr{\'e}i Zaitsevskii", title = "Multireference many-body perturbation theory calculations on negative ions with small electron detachment energies", journal = j-IJQC, volume = "96", number = "3", pages = "202--209", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10626", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jun 2003", } @Article{Irgibaeva:2004:DPM, author = "I. S. Irgibaeva", title = "Determination of the parameters of multidimension vibration {Hamiltonian} of {CH$_3$NH$_2$} from quantum chemical data", journal = j-IJQC, volume = "96", number = "3", pages = "210--218", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10648", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2003", } @Article{Egorova:2004:MDS, author = "K. B. Egorova and K. V. Shaitan and A. Y. Ermilov", title = "Molecular dynamics of strained retinal in various electronic states", journal = j-IJQC, volume = "96", number = "3", pages = "219--225", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10649", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Morozov:2004:MQC, author = "V. A. Morozov and Y. M. Dubina and P. P. Shorygin", title = "Mixed quantum--classic intramolecular dynamics at light transformation by molecules", journal = j-IJQC, volume = "96", number = "3", pages = "226--233", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10650", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Zakharov:2004:IFR, author = "A. Yu. Zakharov", title = "Intermolecular forces and random fields: {Mutual} renormalizations in classical statistical mechanics", journal = j-IJQC, volume = "96", number = "3", pages = "234--238", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10617", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2003", } @Article{Belavin:2004:MES, author = "V. V. Belavin and L. G. Bulusheva and A. V. Okotrub", title = "Modifications to the electronic structure of carbon nanotubes with symmetric and random vacancies", journal = j-IJQC, volume = "96", number = "3", pages = "239--246", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10629", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Dolin:2004:QCA, author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and M. V. Solin and N. S. Strokach and N. I. Kirillova", title = "Quantum chemistry application to {H}-bonded ferroelectrics via mean field theory involving proton correlation", journal = j-IJQC, volume = "96", number = "3", pages = "247--254", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10638", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Abarenkov:2004:APA, author = "I. V. Abarenkov and K. V. Smelkov", title = "Adiabatic potential analysis for some carbon-containing molecules", journal = j-IJQC, volume = "96", number = "3", pages = "255--262", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10546", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Apr 2003", } @Article{Abarenkov:2004:CBMa, author = "I. V. Abarenkov and I. M. Antonova", title = "Chemical bond modeling with the energy-driven orbital localization", journal = j-IJQC, volume = "96", number = "3", pages = "263--272", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10609", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2003", } @Article{Bouchy:2004:SEI, author = "Alain Bouchy and Daniel Rinaldi and Jean-Louis Rivail", title = "Solvent effect on intramolecular hydrogen bonds in push--pull conjugated molecules", journal = j-IJQC, volume = "96", number = "3", pages = "273--281", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10569", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Apr 2003", } @Article{Evarestov:2004:HFC, author = "R. A. Evarestov and A. V. Bandura", title = "{Hartree--Fock} calculations of electronic structure of (110)-surface of rutile {TiO$_2$}: {Comparison} of single {(2D)} and periodic {(3D)} slab models", journal = j-IJQC, volume = "96", number = "3", pages = "282--291", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10764", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:57 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Leszczynski:2004:Pa, author = "Jerzy Leszczynski", title = "Preface", journal = j-IJQC, volume = "96", number = "4", pages = "293--293", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10811", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2003", } @Article{Hopkins:2004:EOI, author = "Brian W. Hopkins and Gregory S. Tschumper", title = "Extending the {ONIOM} integrated {MO\slash MO} approach to hydrogen bonding in biologic systems: {Serine--water} and threonine--water dimers", journal = j-IJQC, volume = "96", number = "4", pages = "294--302", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10725", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Sep 2003", } @Article{Ruette:2004:COC, author = "F. Ruette and M. S{\'a}nchez and C. Mendoza and A. Sierraalta and G. Martorell and C. Gonz{\'a}lez", title = "Calculation of one-center integrals in parametric methods using simulated annealing and simplex methods", journal = j-IJQC, volume = "96", number = "4", pages = "303--311", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10718", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2003", } @Article{Bazterra:2004:MGA, author = "Victor E. Bazterra and Marta B. Ferraro and Julio C. Facelli", title = "Modified genetic algorithm to model crystal structures: {III}. {Determination} of crystal structures allowing simultaneous molecular geometry relaxation", journal = j-IJQC, volume = "96", number = "4", pages = "312--320", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10726", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Sep 2003", } @Article{Ruette:2004:CPQ, author = "F. Ruette and M. S{\'a}nchez and G. Martorell and C. Gonz{\'a}lez and R. A{\~n}ez and A. Sierraalta and L. Rinc{\'o}n and C. Mendoza", title = "{CATIVIC}: {Parametric} quantum chemistry package for catalytic reactions: {I}", journal = j-IJQC, volume = "96", number = "4", pages = "321--332", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10719", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Saal:2004:VEC, author = "Amar Saal and Ourida Ouamerali", title = "Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: {Theoretical} study", journal = j-IJQC, volume = "96", number = "4", pages = "333--342", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10727", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Zhanpeisov:2004:CCB, author = "Nurbosyn U. Zhanpeisov and Kazuhiko Mizuno and Masakazu Anpo and Jerzy Leszczynski", title = "{C$_1$ C$_2$} bond cleavage in vinylidenecyclopropanes: {Theoretical} density functional theory study", journal = j-IJQC, volume = "96", number = "4", pages = "343--348", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10728", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Zhanpeisov:2004:IBG, author = "Nurbosyn U. Zhanpeisov and Yukiya Kanazawa and Hiromi Yamashita and Masakazu Anpo", title = "Intrinsic band gap shift in {Ti} silicalites modified by {V} ion implantation: {Ab} initio and density functional theory study", journal = j-IJQC, volume = "96", number = "4", pages = "349--354", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10729", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Drozdzewski:2004:SMI, author = "Piotr M. Dro{\.z}d{\.z}ewski and Ewa Kordon and Szczepan Roszak", title = "Studies of metal isotope and deuteration effects in vibrational spectra of {palladium(II)} complex with histamine", journal = j-IJQC, volume = "96", number = "4", pages = "355--364", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10730", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Xu:2004:ISD, author = "Hua Xu and J. S. J. {Van Deventer} and Szczepan Roszak and Jerzy Leszczynski", title = "Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings", journal = j-IJQC, volume = "96", number = "4", pages = "365--373", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10720", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Huang:2004:IST, author = "Ming-Ju Huang", title = "Ab initio studies of tamoxifen and related compounds", journal = j-IJQC, volume = "96", number = "4", pages = "374--379", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10731", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2003", } @Article{Feria:2004:TSE, author = "Leticia Feria and Carlos Gonzalez and Miguel Castro", title = "Theoretical study of the energetic and possible intermediates of the {CH$_3$CH$_2$O$_2$} self-reaction", journal = j-IJQC, volume = "96", number = "4", pages = "380--393", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10732", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2003", } @Article{Jin:2004:LIE, author = "Ping Jin and Jane S. Murray and Peter Politzer", title = "Local ionization energy and local polarizability", journal = j-IJQC, volume = "96", number = "4", pages = "394--401", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10717", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Oct 2003", } @Article{Salter:2004:HMC, author = "E. A. Salter and A. Wierzbicki and G. Sperl and W. J. Thompson", title = "Homology models of the catalytic sites of phosphodiesterase {5A} and {10A} and molecular docking of selective apoptotic antineoplastic drugs {(SAANDs)}", journal = j-IJQC, volume = "96", number = "4", pages = "402--410", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10733", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2003", } @Article{Davis:2004:MST, author = "Steven R. Davis and Changyong Qin and Zhendong Zhao", title = "{MCSCF} study of the thermal isomerization of tricyclo[2.1.0.0$^{2, 5}$] pentane to 1,3-cyclopentadiene", journal = j-IJQC, volume = "96", number = "4", pages = "411--415", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10734", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Nov 2003", } @Article{Xiao:2004:SCD, author = "Chuanyun Xiao and Jessica Blundell and Frank Hagelberg and William A. {Lester, Jr.}", title = "Silicon clusters doped with an yttrium metal atom impurity", journal = j-IJQC, volume = "96", number = "4", pages = "416--425", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10735", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2003", } @Article{Huang:2004:TSH, author = "Ming-Ju Huang", title = "Theoretical study of the hydrophobic character of the dimerization of dexanabinol", journal = j-IJQC, volume = "96", number = "4", pages = "426--431", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10736", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Aug 2003", } @Article{Qin:2004:CCB, author = "Changyong Qin and Steven R. Davis", title = "Conformational conversion of the boat and chair structures of bicyclo[3.2.0]hept-6-ene", journal = j-IJQC, volume = "96", number = "4", pages = "432--435", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10737", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Yanov:2004:ETT, author = "Ilya Yanov and Jerzy Leszczynski", title = "Electron transport throughout the {DNA} base pair", journal = j-IJQC, volume = "96", number = "4", pages = "436--442", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10784", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2003", } @Article{Freeman:2004:CSC, author = "Fillmore Freeman and Chansa Cha", title = "Computational study of the conformational interconversion of 5,5-dimethyl-1,2,3-trithiacyclohexane (5,5-dimethyl-1,2,3-trithiane)", journal = j-IJQC, volume = "96", number = "4", pages = "443--455", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10739", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2003", } @Article{Kato:2004:PSI, author = "Nobuhiko Kato and Hidemi Nagao and Kiyoshi Nishikawa and Kazume Nishidate and Kazunaka Endo", title = "Possibility of superconductivity in intercalation compound related to {MgB$_2$}", journal = j-IJQC, volume = "96", number = "5", pages = "457--462", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10625", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Dec 2003", } @Article{Takeda:2004:ATP, author = "R. Takeda and S. Yamanaka and K. Yamaguchi", title = "Approximate on-top pair density into one-body functions for {CAS-DFT}", journal = j-IJQC, volume = "96", number = "5", pages = "463--473", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10823", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2003", } @Article{Luzanov:2004:WRP, author = "A. V. Luzanov and O. V. Prezhdo", title = "{Weyl} representation of the permutation operators and exchange interaction", journal = j-IJQC, volume = "96", number = "5", pages = "474--482", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10822", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2003", } @Article{Quintanar:2004:LRI, author = "Carlos Quintanar and Reyna Caballero and Andreas M. K{\"o}ster", title = "Long-range interactions in embedded ionic cluster calculations", journal = j-IJQC, volume = "96", number = "5", pages = "483--491", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10821", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2003", } @Article{Mukhopadhyay:2004:EAW, author = "S. Mukhopadhyay and K. Bhattacharyya", title = "Error in an approximate wave function and an error minimization scheme", journal = j-IJQC, volume = "96", number = "5", pages = "492--500", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10708", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2003", } @Article{Wang:2004:MFP, author = "Y. Wang and R. Ahuja and B. Johansson", title = "Mean-field potential approach to the quasiharmonic theory of solids", journal = j-IJQC, volume = "96", number = "5", pages = "501--506", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10769", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Wang:2004:EMF}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Sep 2003", } @Article{Kiselyov:2004:SAW, author = "A. A. Kiselyov", title = "Semiclassic approach within the {He} atom sphere model", journal = j-IJQC, volume = "96", number = "5", pages = "507--511", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10716", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Sep 2003", } @Article{Dunne:2004:SWD, author = "Lawrence J. Dunne and John N. Murrell", title = "Simple wavefunctions for dipositronium and the relationship between this species and the hydrogen molecule", journal = j-IJQC, volume = "96", number = "5", pages = "512--517", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10773", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Lagana:2004:I, author = "Antonio Lagan{\`a}", title = "Introduction", journal = j-IJQC, volume = "96", number = "6", pages = "519--519", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10740", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2003", } @Article{Anonymous:2004:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "96", number = "6", pages = "520--529", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10741", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2003", } @Article{Trobec:2004:PPL, author = "R. Trobec and M. {\v{S}}terk and M. Praprotnik and D. Jane{\v{z}}i{\v{c}}", title = "Parallel programming library for molecular dynamics simulations", journal = j-IJQC, volume = "96", number = "6", pages = "530--536", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10742", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Hodges:2004:EMS, author = "Matthew P. Hodges and Elena Bichoutskaia and Akyl S. Tulegenov and Richard J. Wheatley", title = "Extrapolation methods and scaled perturbation theory for determining intermolecular potential energy surfaces", journal = j-IJQC, volume = "96", number = "6", pages = "537--546", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10747", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2003", } @Article{Lago:2004:QVS, author = "N. Faginas Lago and A. Lagan{\`a} and A. Riganelli", title = "Quantum vs. semiclassic initial value representation probabilities for nonreactive systems", journal = j-IJQC, volume = "96", number = "6", pages = "547--553", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10748", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Merzel:2004:MES, author = "Franci Merzel", title = "Molecular electronic structure problem solved by numerical one-electron {Green}'s functions", journal = j-IJQC, volume = "96", number = "6", pages = "554--561", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10749", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Skouteris:2004:WPC, author = "Dimitris Skouteris and Antonio Lagan{\`a} and Gabriella Capecchi and Hans-Joachim Werner", title = "Wave packet calculations for the {Cl} + {H$_2$} reaction", journal = j-IJQC, volume = "96", number = "6", pages = "562--567", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10757", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{VanSpeybroeck:2004:RAP, author = "V. {Van Speybroeck} and K. Hemelsoet and M. Waroquier and G. B. Marin", title = "Reactivity and aromaticity of polyaromatics in radical cyclization reactions", journal = j-IJQC, volume = "96", number = "6", pages = "568--576", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10758", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Casida:2004:GKS, author = "Mark E. Casida and Tomasz A. Weso{\l}owski", title = "Generalization of the {Kohn--Sham} equations with constrained electron density formalism and its time-dependent response theory formulation", journal = j-IJQC, volume = "96", number = "6", pages = "577--588", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10744", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Dolgov:2004:IDS, author = "Eugeniy K. Dolgov and Vadim A. Bataev and Vladimir I. Pupyshev and Igor A. Godunov", title = "Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states", journal = j-IJQC, volume = "96", number = "6", pages = "589--597", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10745", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Evangelisti:2004:PPI, author = "Stefano Evangelisti", title = "Possibility of a pressure-induced {2N$_2$} $ \rightarrow $ {N$_4$} reaction", journal = j-IJQC, volume = "96", number = "6", pages = "598--606", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10746", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Bolton:2004:SQM, author = "Kim Bolton", title = "Semiempirical {QM\slash MM} method for studying {HCl} adsorption on ice", journal = j-IJQC, volume = "96", number = "6", pages = "607--614", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10743", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2003", } @Article{Redondo:2004:TSS, author = "Pilar Redondo and Carmen Barrientos and Antonio Largo", title = "Theoretical study of the structures and stabilities of {AlC$_n$}, {AlC}, and {AlC} $ (n = 1 {\rm - -}7)$ monocyclic clusters", journal = j-IJQC, volume = "96", number = "6", pages = "615--626", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10756", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2003", } @Article{Tapia:2004:GED, author = "O. Tapia", title = "Generalized electronic diabatic scheme: {Diagonalizing} the electronic {Hamiltonian} for artificial molecular systems. {How} do molecular meccanos move?", journal = j-IJQC, volume = "97", number = "1", pages = "637--650", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10713", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Sep 2003", } @Article{Kohout:2004:MEL, author = "M. Kohout", title = "A measure of electron localizability", journal = j-IJQC, volume = "97", number = "1", pages = "651--658", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10768", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2003", } @Article{Zheng:2004:FEC, author = "Weiying Zheng and Lung-An Ying", title = "Finite-element calculations for the helium atom", journal = j-IJQC, volume = "97", number = "1", pages = "659--669", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10770", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2003", } @Article{Fidder:2004:QMP, author = "Henk Fidder and O. Tapia", title = "The quantum measurement problem", journal = j-IJQC, volume = "97", number = "1", pages = "670--678", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10771", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Sep 2003", } @Article{Fomina:2004:OMP, author = "Lioudmila Fomina and Abraham Reyes and Patricia Guadarrama and Serguei Fomine", title = "Oniom {(MP2:PM3)} study of {C$_{60}$}--water complex", journal = j-IJQC, volume = "97", number = "1", pages = "679--687", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10761", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Sep 2003", } @Article{Pitarch-Ruiz:2004:LMO, author = "J. Pitarch-Ruiz and S. Evangelisti and D. Maynau", title = "Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones", journal = j-IJQC, volume = "97", number = "1", pages = "688--699", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10766", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Sep 2003", } @Article{Wang:2004:EMF, author = "Y. Wang and R. Ahuja and B. Johansson", title = "Erratum: {Mean-field potential approach to the quasiharmonic theory of solids}", journal = j-IJQC, volume = "97", number = "1", pages = "700--700", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20066", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Wang:2004:MFP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2004", } @Article{Vikas:2004:GSE, author = "Vikas and B. M. Deb", title = "Ground-state electronic energies and densities of atomic systems in strong magnetic fields through a time-dependent hydrodynamical equation", journal = j-IJQC, volume = "97", number = "2", pages = "701--712", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10772", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Deb:2008:EVB}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2003", } @Article{Basiuk:2004:FIV, author = "Vladimir A. Basiuk and Kensei Kobayashi", title = "Formation of interstellar vinyl alcohol via simple radical processes: {Theoretical} study", journal = j-IJQC, volume = "97", number = "2", pages = "713--718", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10710", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Oct 2003", } @Article{Yang:2004:TSF, author = "Guanghui Yang and Qingtian Meng and Xin Zhang and Keli Han", title = "Theoretical study on the formation mechanism of {iso-CH$_2$I-Cl}", journal = j-IJQC, volume = "97", number = "2", pages = "719--724", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10767", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2003", } @Article{Chen:2004:PRM, author = "Yishan Chen and Song Ye", title = "Photochemical reaction mechanism of cyclobutanone: {CASSCF} study", journal = j-IJQC, volume = "97", number = "2", pages = "725--735", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10620", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2003", } @Article{Lin:2004:DFS, author = "Jyh Shing Lin and Lien-Feng Lee", title = "Density functional study of {XH$_4$} ({X} $=$ {Si} and {Ge}) reactivity upon dissociative adsorption onto the {Si(100)} surface", journal = j-IJQC, volume = "97", number = "2", pages = "736--746", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10780", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Oct 2003", } @Article{Nikitina:2004:SCB, author = "E. Nikitina and V. Sulimov and V. Zayets and N. Zaitseva", title = "Semiempirical calculations of binding enthalpy for protein--ligand complexes", journal = j-IJQC, volume = "97", number = "2", pages = "747--763", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10778", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Oct 2003", } @Article{Arimoto:2004:SAC, author = "Shigeru Arimoto and Mark Spivakovsky and Hiromu Ohno and Peter Zizler and Rob A. Zuidwijk and Keith F. Taylor and Tokio Yamabe and Paul G. Mezey", title = "Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution {VII}", journal = j-IJQC, volume = "97", number = "3", pages = "765--775", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10601", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2003", } @Article{Alcoba:2004:UID, author = "Diego R. Alcoba", title = "Unitarily invariant decomposition of arbitrary {Hermitian} matrices of physical interest", journal = j-IJQC, volume = "97", number = "3", pages = "776--783", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10777", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2003", } @Article{Olszewski:2004:CAR, author = "S. Olszewski", title = "Combinatorical analysis of the {Rayleigh--Schr{\"o}dinger} perturbation theory based on a circular scale of time", journal = j-IJQC, volume = "97", number = "3", pages = "784--801", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10776", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2003", } @Article{Bi:2004:TSM, author = "Siwei Bi and Chengbu Liu", title = "Theoretical study of magnetic coupling interaction in terephthalato-bridged {Ni(II)} binuclear systems", journal = j-IJQC, volume = "97", number = "3", pages = "802--807", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10466", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Oct 2003", } @Article{Buck:2004:CEB, author = "Henk Buck", title = "Critical evaluation of the bond order concept with application to thermal hydrogen shifts", journal = j-IJQC, volume = "97", number = "3", pages = "808--814", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10775", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Oct 2003", } @Article{Rivas-Silva:2004:IAS, author = "J. F. Rivas-Silva and A. Flores-Riveros and J. S. Durand-Niconoff and N. Aquino", title = "Ab initio analysis of some fluoride and oxide structures doped with {Pr} and {Yb}", journal = j-IJQC, volume = "97", number = "3", pages = "815--825", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10779", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:58 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Oct 2003", } @Article{Piris:2004:NOF, author = "Mario Piris and Alberto Martinez and Peter Otto", title = "Natural orbital functional approach: {Calculation} of dielectric properties in molecules", journal = j-IJQC, volume = "97", number = "4", pages = "827--831", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10799", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Oct 2003", } @Article{Budzinski:2004:ETC, author = "Jan Budzi{\'n}ski", title = "Evaluation of two-center, three- and four-electron integrals over {Slater}-type orbitals in elliptical coordinates", journal = j-IJQC, volume = "97", number = "4", pages = "832--843", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10801", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Nov 2003", } @Article{Chaos-Cador:2004:CGF, author = "L. Chaos-Cador and E. Ley-Koo", title = "Common generating functions of complete harmonic oscillator wave functions and transformation brackets in {$D$} dimensions", journal = j-IJQC, volume = "97", number = "4", pages = "844--853", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10800", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Nov 2003", } @Article{Martinez:2004:TSB, author = "Ram{\'o}n Mart{\'\i}nez and Felipe Brito and Mary Lorena Araujo and Fernando Ruette and An{\'\i}bal Sierraalta", title = "Theoretical study of beryllium {(II)} complexes using {CATIVIC}: {New} parametric method", journal = j-IJQC, volume = "97", number = "4", pages = "854--864", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10786", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2003", } @Article{Fu:2004:SFM, author = "Aiping Fu and Dongmei Du and Zhengyu Zhou", title = "Study of the formamide--methanol dimer with ab initio and density functional theory methods", journal = j-IJQC, volume = "97", number = "4", pages = "865--875", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10796", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2003", } @Article{Jiang:2004:FPS, author = "Zhen-Yi Jiang and Xiao-Hong Xu and Hai-Shun Wu and Fu-Qiang Zhang and Zhi-Hao Jin", title = "First principles study of the structure, electronic state, and stability of {C$_m$N$_2$} clusters", journal = j-IJQC, volume = "97", number = "4", pages = "876--882", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10795", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Oct 2003", } @Article{Villa:2004:ISS, author = "M. Villa and L. Bounaim and N. Smeyers and M. L. Senent and A. Ezamarty and Y. G. Smeyers", title = "Ab initio structural study of some substituted ibuprofen derivatives as possible anti-inflammatory agents", journal = j-IJQC, volume = "97", number = "4", pages = "883--888", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10797", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2003", } @Article{Lund:2004:BR, author = "Anders Lund", title = "Book {Review}", journal = j-IJQC, volume = "97", number = "4", pages = "889--889", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20080", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Ohta:2004:IPH, author = "Yasuhito Ohta and J. Maki and Hidemi Nagao and Kiyoshi Nishikawa", title = "Ionization process of the hydrogen atom in intense laser fields: {Non--Born--Oppenheimer 1D} model calculations", journal = j-IJQC, volume = "97", number = "5", pages = "891--895", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10143", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Nov 2003", } @Article{Weiner:2004:CUC, author = "B. Weiner and J. V. Ortiz", title = "Construction of unique canonical coefficients for antisymmeterized geminal power states", journal = j-IJQC, volume = "97", number = "5", pages = "896--907", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10805", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2003", } @Article{Harris:2004:ER, author = "Frank E. Harris", title = "Expansion(s) of $ r_{12}^{-2} $", journal = j-IJQC, volume = "97", number = "5", pages = "908--913", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10792", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2003", } @Article{Saha:2004:TTF, author = "Aparna Saha and Pranab Sarkar", title = "Tunneling through a fluctuating barrier in the presence of a periodically driving field", journal = j-IJQC, volume = "97", number = "5", pages = "914--921", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10802", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2003", } @Article{Alferova:2004:RRB, author = "Tatjana Alferova and Nils Elander", title = "Role of resonances in building collision cross-sections: {Mittag-Leffler}-based study", journal = j-IJQC, volume = "97", number = "5", pages = "922--932", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10804", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2003", } @Article{Cheng:2004:PCC, author = "Li Ping Cheng and Se Li and Qian Shu Li", title = "Polynitrogen clusters containing five-membered rings", journal = j-IJQC, volume = "97", number = "5", pages = "933--943", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10813", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Dec 2003", } @Article{Farias:2004:QIE, author = "Patricia M. A. Farias and Ricardo L. Longo", title = "Quantum interference effects in the {Br$_2$} electronic predissociation: {Dependence} upon the molecular properties", journal = j-IJQC, volume = "97", number = "5", pages = "944--948", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10814", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2003", } @Article{Ghiotto:2004:AAF, author = "R. C. T. Ghiotto and F. C. Lavarda and F. J. B. Ferreira", title = "Antioxidant activity of flavonols", journal = j-IJQC, volume = "97", number = "5", pages = "949--952", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10798", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Nov 2003", } @Article{Sahni:2004:ET, author = "Viraht Sahni", title = "On {Ehrenfest}'s theorem", journal = j-IJQC, volume = "97", number = "6", pages = "953--960", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10824", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2003", } @Article{Wang:2004:MPC, author = "Y. Wang and R. Ahuja and B. Johansson", title = "Model for phase coexistence in phase transitions", journal = j-IJQC, volume = "97", number = "6", pages = "961--965", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20003", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Szmytkowski:2004:VPB, author = "Rados{\l}aw Szmytkowski and Sebastian Bielski", title = "Variational principles for bound states of {Schr{\"o}dinger} and {Dirac} equations allowing the use of discontinuous trial functions", journal = j-IJQC, volume = "97", number = "6", pages = "966--976", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20006", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Wei:2004:REC, author = "Jichong Wei and Shuping Zhuo and Guanzhi Ju", title = "Rules of electron correlation energies of {van der Waals}' complexes {RgX (Rg = Ar, Kr, X = F, Cl, Br)}", journal = j-IJQC, volume = "97", number = "6", pages = "977--982", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10787", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Dec 2003", } @Article{Mora:2004:OPA, author = "M. A. Mora and Laura Galicia and M. A. Mora-Ramirez", title = "Oxidative polymerization of 5 amino,1,10-phenanthroline: {A} theoretical study", journal = j-IJQC, volume = "97", number = "6", pages = "983--991", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10826", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2004", } @Article{Gao:2004:ESM, author = "Hong-Ze Gao and Zhong-Min Su and Chun-Sheng Qin and Ri-Gen Mo and Yu-He Kan", title = "Electronic structure and molecular orbital study of the first excited state of the high-efficiency blue {OLED} material {bis(2-methyl-8-quinolinolato)aluminum(III)} hydroxide complex from ab initio and {TD-B3LYP}", journal = j-IJQC, volume = "97", number = "6", pages = "992--1001", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10803", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2003", } @Article{Ponec:2004:GPA, author = "Robert Ponec and David L. Cooper", title = "Generalized population analysis of three-center two-electron bonding", journal = j-IJQC, volume = "97", number = "6", pages = "1002--1011", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20007", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Diaz-Rivera:2004:BR, author = "L. M. Diaz-Rivera", title = "Book review", journal = j-IJQC, volume = "97", number = "6", pages = "1012--1013", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10825", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2003", } @Article{Chodkiewicz:2004:TCD, author = "Micha{\l} L. Chodkiewicz and Si{\^a}n T. Howard and Krzysztof Wo{\'z}niak", title = "Toward a compact description of molecular electron densities", journal = j-IJQC, volume = "98", number = "1", pages = "1--10", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20002", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jan 2004", } @Article{Panin:2004:NRE, author = "A. I. Panin", title = "New realizations of electronic configuration interaction spaces", journal = j-IJQC, volume = "98", number = "1", pages = "11--25", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20004", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2004", } @Article{Carbo-Dorca:2004:DVW, author = "Ramon Carb{\'o}-Dorca", title = "Discussion on the variable {Wolfsberg--Helmholtz} parameter, a new simplified {L{\"o}wdin} transformation and the characteristic structure of the transformed {EHT Hamiltonian} matrices", journal = j-IJQC, volume = "98", number = "1", pages = "26--32", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20011", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Feb 2004", } @Article{Liu:2004:ISH, author = "Ji-Feng Liu and Xiang-Yuan Li and Quan Zhu", title = "Ab initio study of hydrogen bonding interaction and photoinduced electron transfer between 4-nitroquinoline-1-oxide and tryptophan", journal = j-IJQC, volume = "98", number = "1", pages = "33--43", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20005", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2004", } @Article{Yalcin:2004:BSC, author = "Zeynel Yal{\c{c}}in", title = "Bound state calculations for some three-body electronic and muonic atomic systems with {Fues--Kratzer}-type potential", journal = j-IJQC, volume = "98", number = "1", pages = "44--50", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20008", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jan 2004", } @Article{Zhang:2004:AGM, author = "Liling Zhang and Wei Wu and Yirong Mo and Qianer Zhang", title = "Applications of graphic method to {C$_{20}$}, {C$_{60}$}, and achiral single-wall nanotubes", journal = j-IJQC, volume = "98", number = "1", pages = "51--58", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20000", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2004", } @Article{Brandas:2004:TIP, author = "Erkki Br{\"a}ndas", title = "A tribute to {Ilya Prigogine} (1917--2003)", journal = j-IJQC, volume = "98", number = "2", pages = "59--59", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10880", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2004", } @Article{Antoniou:2004:FIP, author = "Ioannis Antoniou", title = "Farewell to {Ilya Prigogine}", journal = j-IJQC, volume = "98", number = "2", pages = "60--61", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10881", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2004", } @Article{Antoniou:2004:CMM, author = "I. Antoniou and A. Goldbeter and R. Lefever", title = "Complexity: Microscopic and macroscopic aspects: {Workshop in Honor of Ilya Prigogine on the occasion of his 85th birthday}", journal = j-IJQC, volume = "98", number = "2", pages = "62--64", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10882", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Mar 2004", } @Article{Anonymous:2004:WFT, author = "Anonymous", title = "Workshop at the {Fondation des Treilles, 8--14 July 2002} list of participants", journal = j-IJQC, volume = "98", number = "2", pages = "65--67", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10883", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2004", } @Article{Antoniou:2004:F, author = "Ioannis Antoniou and Albert Goldbeter and Ren{\'e} Lefever", title = "Foreword", journal = j-IJQC, volume = "98", number = "2", pages = "68--68", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10828", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Karpov:2004:ME, author = "E. Karpov and G. Ordonez and T. Petrosky and I. Prigogine", title = "Microscopic entropy", journal = j-IJQC, volume = "98", number = "2", pages = "69--77", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10829", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Dec 2003", } @Article{Brandas:2004:QCC, author = "Erkki J. Br{\"a}ndas", title = "Quantum concepts and complex systems", journal = j-IJQC, volume = "98", number = "2", pages = "78--86", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10830", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2004", } @Article{Ordonez:2004:DPF, author = "Gonzalo Ordonez and Sungyun Kim", title = "Dressed-particle formulation of {Brownian} motion", journal = j-IJQC, volume = "98", number = "2", pages = "87--102", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10831", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2004", } @Article{Petrosky:2004:SML, author = "T. Petrosky", title = "Stochastic {Maxwell--Lorentz} equation in radiation damping", journal = j-IJQC, volume = "98", number = "2", pages = "103--111", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10832", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jan 2004", } @Article{deHaan:2004:DEQ, author = "M. de Haan and C. D. George", title = "Dissipative extension of quantum mechanics", journal = j-IJQC, volume = "98", number = "2", pages = "112--117", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10833", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2004", } @Article{Pomeau:2004:ENT, author = "Yves Pomeau", title = "Equilibrium and nonequilibrium theory of dilute {Bose} gases", journal = j-IJQC, volume = "98", number = "2", pages = "118--124", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10834", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2004", } @Article{Balescu:2004:ATP, author = "R. Balescu and M. Vlad and F. Spineanu and J. Misguich", title = "Anomalous transport in plasmas", journal = j-IJQC, volume = "98", number = "2", pages = "125--130", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10835", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2004", } @Article{Driebe:2004:EDC, author = "Dean J. Driebe and Hiroshi H. Hasegawa", title = "Ensemble dynamics of chaos", journal = j-IJQC, volume = "98", number = "2", pages = "131--137", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10836", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jan 2004", } @Article{Hasegawa:2004:TSL, author = "Hiroshi H. Hasegawa and Chun-Biu Li and Yoshikazu Ohtaki", title = "Thermodynamics of a system with long-time correlations", journal = j-IJQC, volume = "98", number = "2", pages = "138--144", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10837", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Courbage:2004:STI, author = "M. Courbage and B. Kami{\'n}ski", title = "Space--time intrinsic randomness of dynamical systems and statistical mechanics", journal = j-IJQC, volume = "98", number = "2", pages = "145--149", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10838", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2004", } @Article{Antoniou:2004:PC, author = "I. Antoniou and Th. Christidis and K. Gustafson", title = "Probability from chaos", journal = j-IJQC, volume = "98", number = "2", pages = "150--159", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10869", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Tasaki:2004:CDD, author = "S. Tasaki and A. Tokuse and P. Facchi and S. Pascazio", title = "Control of decoherence: {Dynamical} decoupling versus quantum {Zeno} effect: {A} case study for trapped ions", journal = j-IJQC, volume = "98", number = "2", pages = "160--172", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10870", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2004", } @Article{Akguc:2004:DTS, author = "G. B. Akguc and L. E. Reichl", title = "Dynamic tunneling and scattering resonances", journal = j-IJQC, volume = "98", number = "2", pages = "173--182", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10871", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2004", } @Article{Belyi:2004:FDD, author = "V. V. Belyi", title = "Fluctuation--dissipation--dispersion relations for a time and space nonlocal plasma", journal = j-IJQC, volume = "98", number = "2", pages = "183--190", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10872", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2004", } @Article{Sonnino:2004:TFT, author = "Giorgio Sonnino", title = "Thermodynamic field theory with applications", journal = j-IJQC, volume = "98", number = "2", pages = "191--221", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10873", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Kondepudi:2004:SGP, author = "Dilip K. Kondepudi", title = "Spontaneous generation and propagation of chiral asymmetry", journal = j-IJQC, volume = "98", number = "2", pages = "222--227", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10874", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2004", } @Article{Gonze:2004:SMC, author = "Didier Gonze and Jos{\'e} Halloy and Albert Goldbeter", title = "Stochastic models for circadian oscillations: {Emergence} of a biological rhythm", journal = j-IJQC, volume = "98", number = "2", pages = "228--238", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10875", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2004", } @Article{Borckmans:2004:SBC, author = "P. Borckmans and K. Benyaich and G. Dewel", title = "Spatial bistability: {A} chemical idiosyncrasy?", journal = j-IJQC, volume = "98", number = "2", pages = "239--247", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10876", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2004", } @Article{Walgraef:2004:RDA, author = "Daniel Walgraef", title = "Reaction--diffusion approach to nanostructure formation and texture evolution in adsorbed monoatomic layers", journal = j-IJQC, volume = "98", number = "2", pages = "248--260", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10877", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2004", } @Article{Lejeune:2004:VSS, author = "Olivier Lejeune and Mustapha Tlidi and Ren{\'e} Lefever", title = "Vegetation spots and stripes: {Dissipative} structures in arid landscapes", journal = j-IJQC, volume = "98", number = "2", pages = "261--271", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10878", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2004", } @Article{Velarde:2004:SDS, author = "Manuel G. Velarde", title = "Solitons as dissipative structures", journal = j-IJQC, volume = "98", number = "2", pages = "272--280", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10879", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Feb 2004", } @Article{Zheng:2004:WBE, author = "Neng-Wu Zheng and Tao Wang and Dong-Xia Ma and Tao Zhou and Jing Fan", title = "Weakest bound electron potential model theory", journal = j-IJQC, volume = "98", number = "3", pages = "281--290", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20021", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Feb 2004", } @Article{McKinney:2004:TDI, author = "Paul Caylor McKinney", title = "Two deltons: {An} inseparable {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "98", number = "3", pages = "291--298", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20022", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Feb 2004", } @Article{Zhang:2004:LNF, author = "Congjie Zhang and Zexing Cao and Haishun Wu and Qianer Zhang", title = "Linear and nonlinear feature of electronic excitation energy in carbon chains {HC$_{2 n + 1}$H} and {HC$_{2n}$H}", journal = j-IJQC, volume = "98", number = "3", pages = "299--308", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20023", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Feb 2004", } @Article{Li:2004:TSR, author = "Lai-Cai Li and Ping Deng and Ming-Hou Xu and Ning-Bew Wong", title = "Theoretical study of reaction mechanism for {CH$_2$CHX (X $=$ H, F, Cl)} with ozone", journal = j-IJQC, volume = "98", number = "3", pages = "309--316", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20020", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Feb 2004", } @Article{Davidson:2004:BFH, author = "Ernest R. Davidson", title = "Bonding in {FHF$^-$}, {(HF)$_2$}, and {FHF}", journal = j-IJQC, volume = "98", number = "3", pages = "317--324", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20019", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2004", } @Article{Kan:2004:DSB, author = "Ying Kan and Guo-Shi Wu and Li-Duo Wang and Yong Qiu", title = "{DFT} study of bridge atom dependence of absorption and emitting wavelength of tridentate ligand chelates of aluminum", journal = j-IJQC, volume = "98", number = "3", pages = "325--334", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20009", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2004", } @Article{Drougas:2004:QMS, author = "Evangelos Drougas and Agnie M. Kosmas", title = "Quantum mechanical studies of isomeric and conformeric structures of methyl-chloro-peroxide", journal = j-IJQC, volume = "98", number = "3", pages = "335--341", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20012", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:42:59 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2004", } @Article{Ugalde:2004:I, author = "Jesus M. Ugalde and Leif A. Eriksson", title = "Introduction", journal = j-IJQC, volume = "98", number = "4", pages = "343--343", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20067", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2004", } @Article{Anonymous:2004:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "98", number = "4", pages = "344--346", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20068", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2004", } @Article{Marino:2004:GPI, author = "T. Marino and M. Toscano and N. Russo and A. Grand", title = "Gas-phase interaction between {DNA} and {RNA} bases and copper {(II)} ion: {A} density functional study", journal = j-IJQC, volume = "98", number = "4", pages = "347--354", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20069", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2004", } @Article{Largo:2004:TSP, author = "Antonio Largo and Pilar Redondo and Carmen Barrientos", title = "Theoretical study of possible ion-molecule reactions leading to precursors of glycine in the interstellar medium", journal = j-IJQC, volume = "98", number = "4", pages = "355--360", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20070", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Mar 2004", } @Article{Poater:2004:AED, author = "J. Poater and M. Duran and M. Sol{\`a}", title = "Analysis of electronic delocalization in buckminsterfullerene {(C$_{60}$)}", journal = j-IJQC, volume = "98", number = "4", pages = "361--366", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20071", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2004", } @Article{Prat-Resina:2004:GOT, author = "Xavier Prat-Resina and Josep Maria Bofill and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Geometry optimization and transition state search in enzymes: {Different} options in the microiterative method", journal = j-IJQC, volume = "98", number = "4", pages = "367--377", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20072", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2004", } @Article{Schechner:2004:ELC, author = "Martina Schechner and Annick P. Dejaegere and Roland H. Stote", title = "Effects of loop conformation on {pKa} and ligand binding in {DNA} gyrase {B}", journal = j-IJQC, volume = "98", number = "4", pages = "378--387", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20073", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2004", } @Article{Giese:2004:HLI, author = "Timothy J. Giese and Darrin M. York", title = "High-level ab initio methods for calculation of potential energy surfaces of {van der Waals} complexes", journal = j-IJQC, volume = "98", number = "4", pages = "388--408", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20074", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2004", } @Article{Mercero:2004:FSS, author = "Jose M. Mercero and Jon M. Matxain and Elixabete Rezabal and Xabier Lopez and Jesus M. Ugalde", title = "The first solvation shell of aluminum {(III)} and magnesium {(II)} cations in a protein model environment", journal = j-IJQC, volume = "98", number = "4", pages = "409--424", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20075", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Mar 2004", } @Article{Anonymous:2004:PNS, author = "Anonymous", title = "Publisher's note: {Sir John A. Pople (October 31, 1925--March 15, 2004)}", journal = j-IJQC, volume = "98", number = "4", pages = "v--v", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20157", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Mar 2004", } @Article{Cusati:2004:EDM, author = "T. Cusati and J. L. Paz and A. J. Hern{\'a}ndez", title = "Effects of the dipole moments behavior on a vibronic coupling model for the four-wave mixing signal", journal = j-IJQC, volume = "98", number = "5", pages = "425--433", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20076", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2004", } @Article{Puzari:2004:SCF, author = "Panchanan Puzari and Satrajit Adhikari", title = "Semi-classical formulation of time-dependent discrete variable representation method", journal = j-IJQC, volume = "98", number = "5", pages = "434--446", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20095", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2004", } @Article{Midda:2004:SCM, author = "S. Midda and A. K. Das", title = "Spectroscopic constants and molecular properties of {CN$^-$}, {SiH$^-$}, {PO$^-$}, {SO$^-$}, {SF$^-$}, and {SiS$^-$}: {Density} functional study", journal = j-IJQC, volume = "98", number = "5", pages = "447--455", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20001", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Mar 2004", } @Article{Karafiloglou:2004:TET, author = "P. Karafiloglou and G. Surpateanu", title = "Three-electron two-center bonding in cycloimmonium ylides", journal = j-IJQC, volume = "98", number = "5", pages = "456--464", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20010", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Mar 2004", } @Article{Blavins:2004:SCS, author = "Joshua J. Blavins and David L. Cooper and Peter B. Karadakov", title = "Spin-coupled study of addition reactions of singlet dihalocarbenes with ethene", journal = j-IJQC, volume = "98", number = "5", pages = "465--472", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20081", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2004", } @Article{Norberg:2004:BRC, author = "Daniel Norberg and Per-Erik Larsson and Xi-Cheng Dong and Nessima Salhi-Benachenhou and Sten Lunell", title = "Bicyclopropylidene radical cation: {A} rehybridization ring opening to tetramethyleneethane", journal = j-IJQC, volume = "98", number = "5", pages = "473--483", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20082", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2004", } @Article{Zhao:2004:KSS, author = "Jun Fang Zhao and Qian Shu Li", title = "A kinetic stability study of {MN$_5$}$^+$ {(M $=$ Be, Mg, Ca, Sr, and Ba)}", journal = j-IJQC, volume = "98", number = "6", pages = "485--494", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20017", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2004", } @Article{Zheng:2004:CES, author = "Neng Wu Zheng and Tao Wang", title = "Calculation of excited-state ionization potential for boron-like sequence", journal = j-IJQC, volume = "98", number = "6", pages = "495--501", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20109", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Apr 2004", } @Article{El-Taher:2004:TIS, author = "S. El-Taher and Adel A. El-Azhary", title = "Theoretical investigation of the structures and properties of fluoromethyl peroxyl radicals", journal = j-IJQC, volume = "98", number = "6", pages = "502--514", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20083", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Apr 2004", } @Article{Zhou:2004:DFT, author = "Ziyan Zhou and Xiumei Pan and Xue Wu and Zhongmin Su and Yuhe Kan and Yuzhong Xie", title = "Density functional theory study on isomerization reactions of pyridazine derivatives bearing {N,N}-dialkylaminoethyl group", journal = j-IJQC, volume = "98", number = "6", pages = "515--521", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20084", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2004", } @Article{Ladik:2004:CHH, author = "J. Ladik and F. Bogar and B. Penke", title = "Comparison of {HF}, {HF} + {MP2}, {LDA}, {BLYP}, and {B3LYP} band structures of the homopolypeptides", journal = j-IJQC, volume = "98", number = "6", pages = "522--527", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20086", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2004", } @Article{Loock:2004:BR, author = "H.-P. Loock and S. Manzhos", title = "Book review", journal = j-IJQC, volume = "98", number = "6", pages = "528--529", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20096", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2004", } @Article{Du:2004:DFT, author = "Dongmei Du and Aiping Fu and Zhengyu Zhou", title = "Density functional theory study of formamide--formamidic acid tautomerization", journal = j-IJQC, volume = "99", number = "1", pages = "1--10", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20085", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Apr 2004", } @Article{Nabais:2004:PRS, author = "Catarina Nabais and Rui P. S. Fartaria and Fernando M. S. Silva Fernandes and Lu{\'\i}sa M. Abrantes", title = "Prediction of reactive sites for the electropolymerization of $p$-benzenesulfonic acid derivatives: {Ab} initio and experimental study", journal = j-IJQC, volume = "99", number = "1", pages = "11--27", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20099", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2004", } @Article{Kolandaivel:2004:SSC, author = "P. Kolandaivel and Michaela Knapp-Mohammady and Sandor Suhai", title = "Studies on structure and conformational stability of free canonical 2$^\prime $-deoxyribonucleosides: {Approximate SCC-DFTB} and {LMP2} methods", journal = j-IJQC, volume = "99", number = "1", pages = "28--38", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20101", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2004", } @Article{Fernandez:2004:TBF, author = "E. M. Fern{\'a}ndez and M. B. Torres and L. C. Balb{\'a}s", title = "Trends in the bonding of the first-row transition metal compounds: {V(001)} surface, {TM}-oxide and nitride molecules, and {Au$_n$Ti} $ (2 \leq n \leq 7)$ clusters", journal = j-IJQC, volume = "99", number = "1", pages = "39--46", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20115", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2004", } @Article{Bogar:2004:CCB, author = "F. Bogar and J. Ladik", title = "Correlation corrected band structures of homopolypeptides v. {B3LYP} band structures of 19 homopolypeptides", journal = j-IJQC, volume = "99", number = "1", pages = "47--52", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20107", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2004", } @Article{Mignon:2004:FAV, author = "Pierre Mignon and Stefan Loverix and Jan Steyaert and Paul Geerlings", title = "Functional assessment of ``in vivo'' and ``in silico'' mutations in the guanine binding site of {RNase T$_1$}: {A DFT} study", journal = j-IJQC, volume = "99", number = "1", pages = "53--58", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20114", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Apr 2004", } @Article{Brandas:2004:BRa, author = "Erkki J. Br{\"a}ndas", title = "Book {Review}", journal = j-IJQC, volume = "99", number = "1", pages = "59--59", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20104", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2004", } @Article{Schiott:2004:PIC, author = "Birgit Schi{\o}tt", title = "Possible involvement of collective domain movement in the catalytic reaction of soluble epoxide hydrolase", journal = j-IJQC, volume = "99", number = "2", pages = "61--69", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20110", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Apr 2004", } @Article{Perez:2004:NAE, author = "J. E. P{\'e}rez and J. C. Cesco and O. E. Taurian and F. S. Ortiz and A. E. Rosso and C. C. Denner and G. O. Giubergia", title = "A new algorithm to evaluate bielectronic integrals with $ 1 s $ {Slater}-type orbitals obtained by the integral transforms", journal = j-IJQC, volume = "99", number = "2", pages = "70--79", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20121", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2004", } @Article{Yang:2004:WPS, author = "Bo-Yin Yang and Yeong-Nan Yeh", title = "{Wiener} polynomials of some chemically interesting graphs", journal = j-IJQC, volume = "99", number = "2", pages = "80--91", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20100", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Apr 2004", } @Article{Basiuk:2004:DSH, author = "Vladimir A. Basiuk and Kensei Kobayashi", title = "{DFT} study of {HCN} and {N C C N} reactions with hydrogen species", journal = j-IJQC, volume = "99", number = "2", pages = "91--101", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20133", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 May 2004", } @Article{Pauwels:2004:DES, author = "Ewald Pauwels and Veronique {Van Speybroeck} and Gauthier Vanhaelewyn and Freddy Callens and Michel Waroquier", title = "{DFT-EPR} study of radiation-induced radicals in $ \alpha $-{D}-glucose", journal = j-IJQC, volume = "99", number = "2", pages = "102--108", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20131", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 May 2004", } @Article{Friedemann:2004:DSK, author = "Rudolf Friedemann and Kai Tittmann and Ralph Golbik and Gerhard H{\"u}bner", title = "{DFT} studies on key intermediates in thiamin catalysis", journal = j-IJQC, volume = "99", number = "2", pages = "109--114", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20132", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 May 2004", } @Article{Brandas:2004:BRb, author = "Erkki J. Br{\"a}ndas", title = "Book review", journal = j-IJQC, volume = "99", number = "2", pages = "115--116", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20103", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2004", } @Article{Temme:2004:ESA, author = "F. P. Temme", title = "Erratum: {SU(3)$ \times {\cal S}_{20} $ algebras for uniform spin-1 ensembles on [$^2$H$^{12}$C]$_{20}$, or [$^{14}$N]$_{20}$, dodecahedrane-type lattices and analogous isotopomeric {[M$_{20} $$ ^12$C$ _40$]} met - carb subensembles : {M} - based cardinalities and completeness of {${\cal S}_{20}$ } spin irreps, via hierarchical {${\cal C}^{\lambda \vdash(n = 20)\colon(M)}$ } designs of polyhedral combinatorics'' International Journal of Quantum Chemistry Volume 87, Number 4, 2002, pages 171 - - 180}", journal = j-IJQC, volume = "99", number = "2", pages = "117--117", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20119", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Temme:2002:SAU}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2004", } @Article{Mandal:2004:CRG, author = "Bholanath Mandal and Manas Banerjee and Asok K. Mukherjee", title = "Cardinalities of reciprocal graphs", journal = j-IJQC, volume = "99", number = "3", pages = "119--126", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20120", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 May 2004", } @Article{Yamada:2004:TIC, author = "Mitsuru Yamada", title = "Trial introduction of a complex potential function for perturbation that causes quantum mechanical transition in a one-dimensional harmonic oscillator", journal = j-IJQC, volume = "99", number = "3", pages = "127--141", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20118", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Yamada:2005:ETI}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2004", } @Article{Sasireka:2004:SLL, author = "D. Sasireka and E. Palaniyandi and K. Iyakutti", title = "Study of local lattice relaxation of substitutional impurities in silicon and germanium", journal = j-IJQC, volume = "99", number = "3", pages = "142--152", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20102", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2004", } @Article{Komorowski:2004:AMO, author = "Ludwik Komorowski and Piotr Ordon", title = "Anharmonicity of a molecular oscillator", journal = j-IJQC, volume = "99", number = "3", pages = "153--160", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20130", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 May 2004", } @Article{Alagona:2004:TSE, author = "Giuliano Alagona and Caterina Ghio and Peter I. Nagy", title = "Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules", journal = j-IJQC, volume = "99", number = "3", pages = "161--178", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20117", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2004", } @Article{Maruani:2004:Pa, author = "Jean Maruani and Roland Lefebvre and Erkki Brandas", title = "Preface", journal = j-IJQC, volume = "99", number = "4", pages = "179--180", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20057", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Otto:2004:D, author = "Peter Otto", title = "Dedication", journal = j-IJQC, volume = "99", number = "4", pages = "181--182", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20058", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2004", } @Article{Maruani:2004:OIP, author = "Jean Maruani", title = "Obituary: {Ilya Prigogine} (1917--2003)", journal = j-IJQC, volume = "99", number = "4", pages = "183--184", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20059", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Delgado--Barrio:2004:OYG, author = "Gerardo Delgado--Barrio", title = "Obituary: {Yves G. Smeyers} (1931--2003)", journal = j-IJQC, volume = "99", number = "4", pages = "185--186", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20060", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Chalasinski:2004:OJR, author = "Grzegorz Chalasinski and Bogumil Jeziorski and Jacek Komasa and Jerzy Konarski", title = "Obituary: {Jacek Rychlewski} (1947--2003)", journal = j-IJQC, volume = "99", number = "4", pages = "187--188", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20061", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Anonymous:2004:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "99", number = "4", pages = "189--197", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20062", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Quiney:2004:CUT, author = "Harry M. Quiney and Ian P. Grant", title = "Conventional and unconventional techniques in quantum chemistry", journal = j-IJQC, volume = "99", number = "4", pages = "198--209", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20043", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jun 2004", } @Article{Khait:2004:MME, author = "Yuriy G. Khait and Jie Song and Mark R. Hoffmann", title = "Macroconfigurations in molecular electronic structure theory", journal = j-IJQC, volume = "99", number = "4", pages = "210--220", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10852", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jan 2004", } @Article{Berlu:2004:FAE, author = "Lilian Berlu and Hassan Safouhi and Philip Hoggan", title = "Fast and accurate evaluation of three-center, two-electron {Coulomb}, hybrid, and three-center nuclear attraction integrals over {Slater}-type orbitals using the {S D} transformation", journal = j-IJQC, volume = "99", number = "4", pages = "221--235", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10853", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2004", } @Article{Glushkov:2004:ATO, author = "V. N. Glushkov", title = "Alternative techniques in open-shell {SCF} theory", journal = j-IJQC, volume = "99", number = "4", pages = "236--246", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10851", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2004", } @Article{Galvez:2004:MSP, author = "F. J. G{\'a}lvez and E. Buend{\'\i}a and A. Sarsa", title = "Momentum space properties for the atoms helium to neon from energy-optimized explicitly correlated wave functions", journal = j-IJQC, volume = "99", number = "4", pages = "247--255", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20027", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2004", } @Article{Nagy:2004:TIE, author = "{\'A}. Nagy", title = "Theories for individual excited states", journal = j-IJQC, volume = "99", number = "4", pages = "256--264", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10864", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 May 2004", } @Article{Delchev:2004:SSC, author = "Ya. I. Delchev and A. I. Kuleff and Tz. Mineva and F. Zahariev and J. Maruani", title = "{Strutinsky}'s shell-correction method in the extended {Kohn--Sham} scheme for the investigation of binding energies of atoms and cations in the ground state", journal = j-IJQC, volume = "99", number = "4", pages = "265--276", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20051", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jun 2004", } @Article{Jankowski:2004:AAM, author = "K. Jankowski and K. Nowakowski and R. S{\l}upski and J. R. Flores", title = "Application of accurate {MP2} energies for closed-shell atoms in examinations of density functionals for 3d$^{10}$ electron ions", journal = j-IJQC, volume = "99", number = "4", pages = "277--287", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10855", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2004", } @Article{Porras:2004:AAC, author = "Ignacio Porras and Andr{\'e}s Moya", title = "Approximate atomic calculations and stability of negative ions with a modified {Thomas--Fermi--Dirac} model", journal = j-IJQC, volume = "99", number = "4", pages = "288--296", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20026", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Mar 2004", } @Article{Ludena:2004:EAT, author = "Eduardo V. Lude{\~n}a and Daniel G{\'o}mez and Valentin Karasiev and Pedro Nieto", title = "Exact analytic total energy functional for {Hooke}'s atom generated by local-scaling transformations", journal = j-IJQC, volume = "99", number = "4", pages = "297--307", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10858", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2004", } @Article{Pavlov:2004:NME, author = "R. L. Pavlov and P. P. Raychev and V. P. Garistov and M. Dimitrova-Ivanovich and J. Maruani", title = "Nuclear moments and electron density matrices in atoms", journal = j-IJQC, volume = "99", number = "4", pages = "308--316", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20055", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2004", } @Article{Barbosa:2004:GSB, author = "Andr{\'e} Gustavo Horta Barbosa and Marco Antonio Chaer Nascimento", title = "Ground state of the beryllium atom: {Reinvestigation} based on a proper independent particle model", journal = j-IJQC, volume = "99", number = "4", pages = "317--324", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10866", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2004", } @Article{Kalhous:2004:NVR, author = "Milo{\v{s}} Kalhous and L. Sk{\'a}la and J. Zamastil and J. {\v{C}}{\'\i}{\v{z}}ek", title = "New version of the {Rayleigh--Schr{\"o}dinger} perturbation theory: {Examples}", journal = j-IJQC, volume = "99", number = "4", pages = "325--335", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20041", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jun 2004", } @Article{Shen:2004:JME, author = "Hujun Shen and Harris J. Silverstone", title = "{JWKB} method as an exact technique", journal = j-IJQC, volume = "99", number = "4", pages = "336--352", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20029", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2004", } @Article{Amero:2004:NBE, author = "Jos{\'e} M. Amero and Gabriel J. V{\'a}zquez", title = "New bound electronic states of {NH$^+$}", journal = j-IJQC, volume = "99", number = "4", pages = "353--372", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20049", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Tapia:2004:MQT, author = "O. Tapia", title = "Molecular quantum theory: {Separable} electronuclear wave functions and vibronic {states---A} generalized diabatic approach", journal = j-IJQC, volume = "99", number = "4", pages = "373--384", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20035", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 May 2004", } @Article{Varandas:2004:GPE, author = "A. J. C. Varandas and Z. R. Xu", title = "Geometric phase effect at {$N$}-fold electronic degeneracies in {Jahn--Teller} systems", journal = j-IJQC, volume = "99", number = "4", pages = "385--392", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20036", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Bakasov:2004:ICP, author = "Ayaz Bakasov and Robert Berger and Tae-Kyu Ha and Martin Quack", title = "Ab initio calculation of parity-violating potential energy hypersurfaces of chiral molecules", journal = j-IJQC, volume = "99", number = "4", pages = "393--407", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20048", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2004", } @Article{Bonacic-Koutecky:2004:TAS, author = "V. Bona{\v{c}}i{\'c}-Kouteck{\'y} and R. Mitri{\'c} and M. Hartmann and J. Pittner", title = "Theoretical approach for simulation of femtosecond spectra: {New} strategies for optimal control of complex systems", journal = j-IJQC, volume = "99", number = "4", pages = "408--420", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10845", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2003", } @Article{Nakano:2004:QPD, author = "M. Nakano and K. Yamaguchi", title = "Quantum-phase dynamics of molecular systems interacting with a two-mode squeezed vacuum field: {Detuning} effects", journal = j-IJQC, volume = "99", number = "4", pages = "421--430", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10865", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Feb 2004", } @Article{Bandrauk:2004:HGM, author = "Andr{\'e} D. Bandrauk and Huizhong Lu", title = "Harmonic generation by molecules in intense laser and magnetic fields: {Orientation} effects", journal = j-IJQC, volume = "99", number = "4", pages = "431--438", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20039", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2004", } @Article{Herve:2004:ERG, author = "Stephen Herv{\'e} and Fr{\'e}d{\'e}ric Le Qu{\'e}r{\'e} and Roberto Marquardt", title = "Effect of rotations on the generation of coherent internal molecular motion", journal = j-IJQC, volume = "99", number = "4", pages = "439--451", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10859", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2004", } @Article{Sukharev:2004:CPI, author = "M. E. Sukharev and E. Charron and A. Suzor-Weiner and M. V. Fedorov", title = "Calculations of photodissociation in intense laser fields: {Validity} of the adiabatic elimination of the continuum", journal = j-IJQC, volume = "99", number = "4", pages = "452--459", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20033", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2004", } @Article{Urdaneta:2004:LAC, author = "I. Urdaneta and A. Keller and O. Atabek and V. Mujica", title = "Laser-assisted conductance of molecular wires: {Two}-photon contributions", journal = j-IJQC, volume = "99", number = "4", pages = "460--466", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10842", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2003", } @Article{Karagodova:2004:NRM, author = "T. Ya. Karagodova and A. V. Kuptsova", title = "Nonlinear resonant magneto-optical effects in alkaline metal vapors in the strong bichromatic laser radiation field", journal = j-IJQC, volume = "99", number = "4", pages = "467--474", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20046", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2004", } @Article{Karagodova:2004:IOS, author = "Tamara Ya. Karagodova", title = "The influence of orientation and strength of external magnetic field on the time dependences of populations of atomic levels for {Lamda} systems", journal = j-IJQC, volume = "99", number = "4", pages = "475--483", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20045", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2004", } @Article{Palma:2004:SQF, author = "A. Palma and L. Sandoval and M. Martin and R. Lefebvre", title = "Second quantization and {Floquet} quasienergies of the parabolic barrier", journal = j-IJQC, volume = "99", number = "4", pages = "484--487", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10868", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2004", } @Article{Ishii:2004:FPA, author = "Takugo Ishii and Kazuyoshi Ogasawara and Hirohiko Adachi and Philipp Burmester and G{\"u}nter Huber", title = "First-principles analysis for the optical absorption spectra of metal ions in solids", journal = j-IJQC, volume = "99", number = "4", pages = "488--494", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10854", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2004", } @Article{Rhouma:2004:OEP, author = "M. Ben El Hadj Rhouma and H. Berriche and Z. Ben Lakhdar and F. Spiegelman", title = "One-electron pseudopotential calculations of electronic properties of {NaAr$_n$}: {Low}-energy isomers and absorption spectra", journal = j-IJQC, volume = "99", number = "4", pages = "495--501", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10844", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2003", } @Article{Olalla:2004:TSV, author = "E. Olalla and I. Mart{\'\i}n", title = "Theoretical study of the valence and {K}-shell spectra of atmospherically relevant {CO$_2$}", journal = j-IJQC, volume = "99", number = "4", pages = "502--510", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10860", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2004", } @Article{Velasco:2004:EMQ, author = "A. M. Velasco and E. Bustos and I. Mart{\'\i}n and C. Lav{\'\i}n", title = "Extension of the molecular quantum defect orbital methodology to the calculation of intensities and lifetimes for vibronic transitions within electronic {Rydberg} series of {NO}", journal = j-IJQC, volume = "99", number = "4", pages = "511--521", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20031", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2004", } @Article{Wood:2004:VID, author = "D. M. Wood and P. Hochmann and L. Klasinc and S. P. McGlynn", title = "Vibronic intensities in diatomic molecules", journal = j-IJQC, volume = "99", number = "4", pages = "522--532", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10861", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2004", } @Article{Forner:2004:TVS, author = "Wolfgang F{\"o}rner", title = "Theoretical vibrational spectra of organic ring compounds compared to experiment", journal = j-IJQC, volume = "99", number = "4", pages = "533--555", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10849", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Wang:2004:USC, author = "Xiao-Gang Wang and Tucker {Carrington, Jr.}", title = "Using simply contracted basis functions with the {Lanczos} algorithm to calculate vibrational spectra", journal = j-IJQC, volume = "99", number = "4", pages = "556--566", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10847", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:00 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Dec 2003", } @Article{Maruani:2004:Pb, author = "Jean Maruani and Roland Lefebvre and Erkki Brandas", title = "Preface", journal = j-IJQC, volume = "99", number = "5", pages = "567--568", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20229", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{ORourke:2004:MQC, author = "S. F. C. O'Rourke and D. M. McSherry and D. S. F. Crothers", title = "Magnetically quantized continuum distorted-wave theory in atomic and molecular collisions", journal = j-IJQC, volume = "99", number = "5", pages = "569--576", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10867", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Mar 2004", } @Article{Skouteris:2004:RAE, author = "Dimitris Skouteris and Antonio Lagan{\`a} and Gabriella Capecchi and Hans-Joachim Werner", title = "Rotational and alignment effects in a wave packet calculation for the {Cl} + {H$_2$} reaction", journal = j-IJQC, volume = "99", number = "5", pages = "577--584", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10857", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2004", } @Article{Bende:2004:ISA, author = "A. Bende and {\'A}. Vib{\'o}k and G. J. Hal{\'a}sz and S. Suhai", title = "Ab initio study of the ammonia--ammonia dimer: {BSSE}-free structures and intermolecular harmonic vibrational frequencies", journal = j-IJQC, volume = "99", number = "5", pages = "585--593", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20037", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2004", } @Article{Vibok:2004:ANA, author = "{\'A}. Vib{\'o}k and G. Hal{\'a}sz and A. M. Mebel and S. Hu and M. Baer", title = "Analytic--numerical approach to calculate electronic nonadiabatic coupling terms: {Study} of the {C$_2$H} molecule and the {H$_2$ + H} system", journal = j-IJQC, volume = "99", number = "5", pages = "594--604", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10840", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Dec 2003", } @Article{Feria:2004:ISC, author = "L. Feria and C. Gonzalez and M. Castro", title = "Ab initio study of the {CH$_3$O$_2$} self-reaction in gas phase: {Elucidation} of the {CH$_3$O$_2$CH$_3$O$_2$} $ \rightarrow $ {2CH$_3$OO$_2$} pathway", journal = j-IJQC, volume = "99", number = "5", pages = "605--615", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10848", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Dec 2003", } @Article{Carmona-Novillo:2004:QDC, author = "Estela Carmona-Novillo and Fernando Pirani and Vincenzo Aquilanti", title = "Quantum dynamics of clusters on experimental potential energy surfaces: {Triplet} and quintet {O$_2$-O$_2$} surfaces and dimers of para-{N$_2$} with ortho --- and para-{N$_2$} and with {O$_2$}", journal = j-IJQC, volume = "99", number = "5", pages = "616--627", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10841", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2003", } @Article{Tergiman:2004:DEC, author = "Y. S. Tergiman and M. C. Bacchus-Montabonel", title = "Double-electron capture processes in charge transfer reactions", journal = j-IJQC, volume = "99", number = "5", pages = "628--633", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10843", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2003", } @Article{Slanina:2004:CCE, author = "Zden{\u{e}}k Slanina and Filip Uhl{\'\i}k and Ludwik Adamowicz and Shyi-Long Lee", title = "Computations of the catalytic effects in the {Stone--Wales} fullerene isomerizations: {N} and {CN} agents", journal = j-IJQC, volume = "99", number = "5", pages = "634--639", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20030", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2004", } @Article{Slanina:2004:CEE, author = "Z. Slanina and X. Zhao and F. Uhl{\'\i}k and S.-L. Lee and L. Adamowicz", title = "Computing enthalpy--entropy interplay for isomeric fullerenes", journal = j-IJQC, volume = "99", number = "5", pages = "640--653", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20054", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2004", } @Article{Fortunelli:2004:TBP, author = "Alessandro Fortunelli and Ana Mar{\`\i}a Velasco", title = "Tight-binding parameterization of transition and noble metal clusters", journal = j-IJQC, volume = "99", number = "5", pages = "654--666", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10850", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Minkov:2004:MIN, author = "I. Minkov and A. Tadjer", title = "Magnetic interactions in nonalternant mixed molecular radical crystals and mixed ion radical crystals", journal = j-IJQC, volume = "99", number = "5", pages = "667--676", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20034", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2004", } @Article{Capron:2004:DFT, author = "N. Capron and G. Boureau", title = "Density functional theory study of point defects in the {Si SiO$_2$} system and in substoichiometric titanium dioxide {TiO$_{2 - x}$}", journal = j-IJQC, volume = "99", number = "5", pages = "677--684", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10846", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2003", } @Article{Liem:2004:SLW, author = "S. Y. Liem and P. L. A. Popelier and M. Leslie", title = "Simulation of liquid water using a high-rank quantum topological electrostatic potential", journal = j-IJQC, volume = "99", number = "5", pages = "685--694", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20025", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Sokol:2004:HQM, author = "Alexey A. Sokol and Stefan T. Bromley and Samuel A. French and C. Richard A. Catlow and Paul Sherwood", title = "Hybrid {QM\slash MM} embedding approach for the treatment of localized surface states in ionic materials", journal = j-IJQC, volume = "99", number = "5", pages = "695--712", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20032", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2004", } @Article{Cortona:2004:CSR, author = "Pietro Cortona and Christophe Sapet", title = "The (100), (110), and (111) {Cu} surfaces revisited by the semiempirical {LCAO} method", journal = j-IJQC, volume = "99", number = "5", pages = "713--723", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20050", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2004", } @Article{Zielinski:2004:SSD, author = "Ryszard Zieli{\'n}ski and Henryk Szymusiak", title = "Structure of stable double-ionic model water clusters of quaternary alkylammonium surfactants with some monovalent counterions as derived by the {DFT} method", journal = j-IJQC, volume = "99", number = "5", pages = "724--734", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20038", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2004", } @Article{Ramseyer:2004:OOP, author = "C. Ramseyer and V. Pouthier and J. Humbert and C. Girardet", title = "Orientational ordering in physisorbed molecular layers induced by surface geometry and confinement", journal = j-IJQC, volume = "99", number = "5", pages = "735--742", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20053", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2004", } @Article{Remacle:2004:EER, author = "F. Remacle and R. D. Levine", title = "Electronic and electrical response of arrays of metallic quantum dots", journal = j-IJQC, volume = "99", number = "5", pages = "743--751", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20047", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2004", } @Article{Berman:2004:RTP, author = "Lihu Berman and Uri Peskin", title = "Resonant tunneling probabilities for an {N}-terminal junction by the flux averaging method", journal = j-IJQC, volume = "99", number = "5", pages = "752--757", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20024", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jan 2004", } @Article{Scofield:2004:QDM, author = "D. F. Scofield and T. C. Collins", title = "Quantum dynamical manifolds: {Pair} states in high-temperature superconductivity", journal = j-IJQC, volume = "99", number = "5", pages = "758--789", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20028", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2004", } @Article{Lathiotakis:2004:DFT, author = "N. N. Lathiotakis and M. A. L. Marques and M. L{\"u}ders and L. Fast and E. K. U. Gross", title = "Density functional theory for superconductors", journal = j-IJQC, volume = "99", number = "5", pages = "790--797", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20044", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2004", } @Article{Dunne:2004:TFM, author = "Lawrence J. Dunne and Erkki J. Br{\"a}ndas", title = "Two-fluid model of superconducting condensates and spin gaps in $d$-wave high {T$_c$} cuprates from repulsive electronic correlations", journal = j-IJQC, volume = "99", number = "5", pages = "798--804", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20056", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2004", } @Article{dePinhoRibeiroMoreira:2004:PAE, author = "Ib{\'e}rio {de Pinho Ribeiro Moreira} and Roberto Dovesi", title = "Periodic approach to the electronic structure and magnetic coupling in {KCuF$_3$}, {K$_2$CuF$_4$}, and {Sr$_2$CuO$_2$Cl$_2$} low-dimensional magnetic systems", journal = j-IJQC, volume = "99", number = "5", pages = "805--823", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10862", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2004", } @Article{Moriwake:2004:FPC, author = "Hiroki Moriwake", title = "First-principles calculation of formation energy of neutral point defects in perovskite-type {BaTiO$_3$}", journal = j-IJQC, volume = "99", number = "5", pages = "824--827", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10863", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2004", } @Article{Cortona:2004:ISS, author = "Pietro Cortona", title = "Ab-initio study of the structural phase transition of {SrSe} and {SrTe} under pressure", journal = j-IJQC, volume = "99", number = "5", pages = "828--832", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20042", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Jun 2004", } @Article{Martinez:2004:ESE, author = "A. Martinez and F. Bogar and P. Otto and J. Ladik", title = "Effect of static electric field on the {HF} band structure of a guanine stack", journal = j-IJQC, volume = "99", number = "5", pages = "833--840", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10839", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2003", } @Article{Eriksson:2004:TSH, author = "Leif A. Eriksson and Eugene S. Kryachko and Minh T. Nguyen", title = "Theoretical study of hydrogenation of thiouracils and their base pairs with adenine", journal = j-IJQC, volume = "99", number = "5", pages = "841--853", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10856", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jan 2004", } @Article{Herges:2004:EFE, author = "T. Herges and A. Schug and W. Wenzel", title = "Exploration of the free-energy surface of a three-helix peptide with stochastic optimization methods", journal = j-IJQC, volume = "99", number = "5", pages = "854--863", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20052", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2004", } @Article{Borowski:2004:FPC, author = "Tomasz Borowski and Waldemar Szczepanik and Maksymilian Chruszcz and Ewa Broc{\l}awik", title = "First-principle calculations for the active centers in vanadium-containing chloroperoxidase and its functional models: {Geometrical} and spectral properties", journal = j-IJQC, volume = "99", number = "5", pages = "864--875", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20040", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2004", } @Article{Paldus:2004:PPS, author = "Josef Paldus and Ji{\v{r}}{\'\i} {\v{C}}{\'\i}{\v{z}}ek", title = "Preface: {Proceedings} of the {Seventh European Workshop} on {Quantum Systems} in {Chemistry} and {Physics}", journal = j-IJQC, volume = "99", number = "6", pages = "877--878", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20134", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2004", } @Article{Anonymous:2004:LPd, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "99", number = "6", pages = "879--881", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20135", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2004", } @Article{Naidu:2004:LCO, author = "A. Ramesh Naidu and Vipin Srivastava", title = "{L{\"o}wdin}'s canonical orthogonalization: {Getting} round the restriction of linear independence", journal = j-IJQC, volume = "99", number = "6", pages = "882--888", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20136", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2004", } @Article{Glushkov:2004:CLE, author = "Alexander V. Glushkov and Svetlana V. Malinovskaya and Yulia G. Chernyakova and Andrey A. Svinarenko", title = "Cooperative laser-electron-nuclear processes: {QED} calculation of electron satellites spectra for multi-charged ion in laser field", journal = j-IJQC, volume = "99", number = "6", pages = "889--893", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20139", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{Rashev:2004:DIS, author = "Svetoslav Rashev", title = "Determination of an improved set of harmonic force constants for benzene", journal = j-IJQC, volume = "99", number = "6", pages = "894--902", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20140", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2004", } @Article{Glushkov:2004:DGB, author = "V. N. Glushkov and S. Wilson", title = "Distributed {Gaussian} basis sets: {Variationally} optimized s-type sets for the open-shell systems {HeH} and {BeH}", journal = j-IJQC, volume = "99", number = "6", pages = "903--913", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20143", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2004", } @Article{Li:2004:SEG, author = "Xiangzhu Li and Josef Paldus", title = "Size extensivity of a general-model-space state-universal coupled-cluster method", journal = j-IJQC, volume = "99", number = "6", pages = "914--924", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20144", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2004", } @Article{Wilson:2004:AMM, author = "S. Wilson", title = "Alternatives to multireference methods for the molecular electronic structure problem", journal = j-IJQC, volume = "99", number = "6", pages = "925--935", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20145", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2004", } @Article{Glushkov:2004:DSF, author = "Alexander V. Glushkov and Sergey V. Ambrosov and Anna V. Ignatenko and Dmitry A. Korchevsky", title = "{DC} strong field {Stark} effect for nonhydrogenic atoms: consistent quantum mechanical approach", journal = j-IJQC, volume = "99", number = "6", pages = "936--939", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20138", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{Malli:2004:REC, author = "Gulzari L. Malli and Martin Siegert and David P. Turner", title = "Relativistic and electron correlation effects for molecules of heavy elements: {Ab} initio fully relativistic coupled-cluster calculations for {PbH$_4$}", journal = j-IJQC, volume = "99", number = "6", pages = "940--949", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20142", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jul 2004", } @Article{Quiney:2004:DEA, author = "H. M. Quiney and V. N. Glushkov and S. Wilson", title = "The {Dirac} equation in the algebraic approximation. {IX}. {Matrix Dirac--Hartree--Fock} calculations for the {HeH} and {BeH} ground states using distributed {Gaussian} basis sets", journal = j-IJQC, volume = "99", number = "6", pages = "950--962", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20146", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Torrens:2004:NCC, author = "F. Torrens", title = "Nature of {O$_2$}, {CO}, and {CN} binding to hemoprotein models", journal = j-IJQC, volume = "99", number = "6", pages = "963--971", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20137", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Torrens:2004:ENC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2004", } @Article{Hoffmann:2004:PEB, author = "Marcin Hoffmann and Ilja V. Khavrutskii and Djamaladdin G. Musaev and Keiji Morokuma", title = "Protein effects on the {O$_2$} binding to the active site of the methane monooxygenase: {ONIOM} studies", journal = j-IJQC, volume = "99", number = "6", pages = "972--980", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20141", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jun 2004", } @Article{Torrens:2004:ENC, author = "F. Torrens", title = "Erratum: {Nature of O$_2$, CO, and CN binding to hemoprotein models}", journal = j-IJQC, volume = "99", number = "6", pages = "981--981", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20285", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Torrens:2004:NCC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Sokolov:2004:NAE, author = "Alexey V. Sokolov", title = "New aspects of electrophylic aromatic substitution mechanism: {Computational} model of nitration reaction", journal = j-IJQC, volume = "100", number = "1", pages = "1--12", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20098", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2004", } @Article{Filippov:2004:CSI, author = "D. A. Filippov and I. S. Nikiforov", title = "Calculation of states of an ion {Fe$^3$} in crystal {FeBO$_3$}", journal = j-IJQC, volume = "100", number = "1", pages = "13--15", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20173", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Moayedi:2004:ESP, author = "S. K. Moayedi and M. Solimannejad and Abraham F. Jalbout", title = "Exact solutions for the position-dependent effective mass {Schr{\"o}dinger} equation using the analogy with a {PT}-symmetric invariant anharmonic potential", journal = j-IJQC, volume = "100", number = "1", pages = "16--19", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20108", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2004", } @Article{Kohn:2004:HKT, author = "Walter Kohn and Andreas Savin and Carsten A. Ullrich", title = "{Hohenberg--Kohn} theory including spin magnetism and magnetic fields", journal = j-IJQC, volume = "100", number = "1", pages = "20--21", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20163", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Qi:2004:OSO, author = "C. S. Qi and D. C. Feng and Z. T. Cai", title = "{ONIOM} study of one-carbon unit transfer from imidazolidine to {dUMP} analogue", journal = j-IJQC, volume = "100", number = "1", pages = "22--27", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20174", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Masamura:2004:IIE, author = "M. Masamura", title = "Intermolecular interaction energies for deprotonated complexes", journal = j-IJQC, volume = "100", number = "1", pages = "28--40", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20162", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2004", } @Article{Camparo:2004:SPM, author = "James Camparo", title = "Spatial partitioning of the molecular wave function: {Reexamination} of the bond-charge model of covalent binding", journal = j-IJQC, volume = "100", number = "1", pages = "41--52", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20172", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2004", } @Article{Muhlhauser:2004:ESL, author = "Max M{\"u}hlh{\"a}user and Jan Haubrich and Sigrid D. Peyerimhoff", title = "The electronic spectrum of linear {HC$_9$H$^+$}", journal = j-IJQC, volume = "100", number = "1", pages = "53--58", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20116", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2004", } @Article{Ortiz:2004:BR, author = "J. V. Ortiz", title = "Book review", journal = j-IJQC, volume = "100", number = "1", pages = "59--59", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20231", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Trickey:2004:BR, author = "Sam Trickey", title = "Book review", journal = j-IJQC, volume = "100", number = "1", pages = "60--61", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20230", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Wilson:2004:BR, author = "S. Wilson", title = "Book review", journal = j-IJQC, volume = "100", number = "1", pages = "62--66", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20232", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2004", } @Article{Hoggan:2004:MHW, author = "Philip E. Hoggan and Charles A. Weatherford", title = "In memory of {Herbert W}. {Jones} (1927--2002)", journal = j-IJQC, volume = "100", number = "2", pages = "67--68", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20106", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Jun 2004", } @Article{Ozdogan:2004:FSA, author = "Telhat {\"O}zdo{\u{g}}an", title = "Fast and stable algorithm for analytical evaluation of two-center overlap integrals over {Slater}-type orbitals with integer and noninteger principal quantum numbers", journal = j-IJQC, volume = "100", number = "2", pages = "69--79", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20160", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2004", } @Article{Barnett:2004:SCC, author = "Michael P. Barnett and Joseph F. Capitani and Joachim von zur Gathen and J{\"u}rgen Gerhard", title = "Symbolic calculation in chemistry: {Selected} examples", journal = j-IJQC, volume = "100", number = "2", pages = "80--104", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20097", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Mar 2004", } @Article{Shavitt:2004:ETB, author = "Isaiah Shavitt", title = "Are exponential-type basis sets preferable to {Gaussians?}", journal = j-IJQC, volume = "100", number = "2", pages = "105--108", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10807", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2003", } @Article{Talman:2004:OID, author = "James D. Talman", title = "Overlap integrals for {Dirac--Slater} orbitals", journal = j-IJQC, volume = "100", number = "2", pages = "109--113", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10819", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2003", } @Article{Nesbet:2004:NPS, author = "R. K. Nesbet", title = "Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids", journal = j-IJQC, volume = "100", number = "2", pages = "114--120", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20090", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jun 2004", } @Article{Avery:2004:MCC, author = "John Avery", title = "Many-center {Coulomb Sturmians} and {Shibuya--Wulfman} integrals", journal = j-IJQC, volume = "100", number = "2", pages = "121--130", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10820", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Dec 2003", } @Article{Rico:2004:EFI, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G. Ram{\'\i}rez and I. Ema", title = "Electric field integrals for {Slater}-type orbitals", journal = j-IJQC, volume = "100", number = "2", pages = "131--141", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20177", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2004", } @Article{Harris:2004:EEM, author = "Frank E. Harris", title = "Efficient evaluation of the molecular auxiliary function {B$_n$} by downward recursion", journal = j-IJQC, volume = "100", number = "2", pages = "142--145", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10812", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2003", } @Article{Antolovic:2004:CTC, author = "Danko Antolovic and Harris J. Silverstone", title = "On the computation of (2-2) three-center {Slater}-type orbital integrals of $ 1 / r_{12} $ using {Fourier}-transform-based analytical formulas", journal = j-IJQC, volume = "100", number = "2", pages = "146--154", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20123", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2004", } @Article{Howard:2004:DMF, author = "I. A. Howard and N. H. March and F. Bartha and A. K. Ray and M.-L. Zhang", title = "Density matrix force-balance equation applied to {He}, {Be}, and {Ne} atoms and to almost-spherical methane-like molecules", journal = j-IJQC, volume = "100", number = "2", pages = "155--165", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10815", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Dec 2003", } @Article{Gill:2004:WIK, author = "Peter M. W. Gill and Nicholas A. Besley and Darragh P. O'Neill", title = "{Wigner} intracule for the {Kellner} helium-like ions", journal = j-IJQC, volume = "100", number = "2", pages = "166--171", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20125", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jun 2004", } @Article{Safouhi:2004:HAN, author = "Hassan Safouhi", title = "Highly accurate numerical results for three-center nuclear attraction and two-electron {Coulomb} and exchange integrals over {Slater}-type functions", journal = j-IJQC, volume = "100", number = "2", pages = "172--183", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20209", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2004", } @Article{Uddin:2004:EIS, author = "M. Alfaz Uddin and A. K. Basak and B. C. Saha", title = "Electron-impact single ionization cross sections of helium isoelectronic systems", journal = j-IJQC, volume = "100", number = "2", pages = "184--198", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20087", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2004", } @Article{Jain:2004:CFS, author = "J. L. Jain and H. W. Jones and C. A. Weatherford and P. E. Hoggan", title = "Closed formulae for (1s|1s), {Slater} two-center integrals, using the three-center nuclear attraction integral program in spherical coordinates", journal = j-IJQC, volume = "100", number = "2", pages = "199--205", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20089", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jun 2004", } @Article{Guseinov:2004:UAT, author = "I. I. Guseinov", title = "Unified analytical treatment of two-electron multicenter integrals of central and noncentral interaction potentials over {Slater} orbitals", journal = j-IJQC, volume = "100", number = "2", pages = "206--207", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20225", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2004", } @Article{Red:2004:DGF, author = "Eddie Red and Charles A. Weatherford", title = "Derivation of a general formula for the {Shibuya--Wulfman} matrix", journal = j-IJQC, volume = "100", number = "2", pages = "208--213", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20122", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2004", } @Article{Hoggan:2004:CAO, author = "Philip E. Hoggan", title = "Choice of atomic orbitals to evaluate sensitive properties of molecules: {An} example of {NMR} chemical shifts", journal = j-IJQC, volume = "100", number = "2", pages = "214--220", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20226", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2004", } @Article{Rico:2004:AET, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez", title = "Accuracy of the electrostatic theorem for high-quality {Slater} and {Gaussian} basis sets", journal = j-IJQC, volume = "100", number = "2", pages = "221--230", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20088", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2004", } @Article{Sunel:2004:EBS, author = "N. S{\"u}nel and O. {\"O}zsoy", title = "Electronic band structure evolution as a carbon sheet rolls up to a {SWCNT} and a {SWCNT} closes to a torus, by using extended {SSH} model", journal = j-IJQC, volume = "100", number = "2", pages = "231--235", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20124", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jun 2004", } @Article{Oztekin:2004:OIR, author = "Emin {\"O}ztekin", title = "Overlap integrals with respect to quantum numbers over {Slater}-type orbitals via the {Fourier}-transform method", journal = j-IJQC, volume = "100", number = "2", pages = "236--243", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20203", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:01 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2004", } @Article{Zhu:2004:TPD, author = "Wuming Zhu and S. B. Trickey", title = "Tests of perturbative {DFT} total energy estimates implemented in a {Gaussian} basis", journal = j-IJQC, volume = "100", number = "3", pages = "245--253", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20261", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2004", } @Article{Chattaraj:2004:QAK, author = "P. K. Chattaraj and B. Maiti and S. Sengupta", title = "Quantum analogue of the {Kolmogorov--Arnold--Moser} transition in different quantum anharmonic oscillators", journal = j-IJQC, volume = "100", number = "3", pages = "254--276", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20161", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2004", } @Article{Apra:2004:SBV, author = "Edoardo Apr{\`a} and Emily A. Carter and Alessandro Fortunelli", title = "Separability between valence and conduction bands in transition metal clusters", journal = j-IJQC, volume = "100", number = "3", pages = "277--287", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20192", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Apra:2005:ESB}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2004", } @Article{Deng:2004:QSE, author = "Ping Deng and Lai-Cai Li and An-Min Tian and Ning-Bew Wong", title = "Quantum study on the electrocyclic reactions of {CH$_2$CHCHCHX (X $=$ H, F, Cl)}", journal = j-IJQC, volume = "100", number = "3", pages = "288--292", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20159", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2004", } @Article{Surong:2004:AEC, author = "Qi-Mu Surong and Yongfang Zhao and Xiaogong Jing and Xinying Li and Wenhui Su", title = "Analysis of electron correlation in {M$_2$Te (M $=$ Cu, Ag, Au)} systems", journal = j-IJQC, volume = "100", number = "3", pages = "293--300", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20178", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2004", } @Article{Xia:2004:SPH, author = "Qi Ying Xia and He Ming Xiao and Xue Hai Ju and Xue Dong Gong", title = "Structures and properties of {(H$_2$GaN$_3$)$_n$ (n = 1{\rm --}4)} clusters: {A DFT} study", journal = j-IJQC, volume = "100", number = "3", pages = "301--308", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20175", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2004", } @Article{Tchougreeff:2004:Ib, author = "Andrei L. Tchougreeff", title = "Introduction", journal = j-IJQC, volume = "100", number = "4", pages = "309--310", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20105", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Jun 2004", } @Article{Maximov:2004:LEA, author = "S. G. Maximov and L. S. Kuzmenkov and J. L. Guardado Zavala", title = "Local equilibrium approach for {Fermi} systems and quantum hydrodynamics", journal = j-IJQC, volume = "100", number = "4", pages = "311--323", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20180", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2004", } @Article{Maximov:2004:NOM, author = "S. G. Maximov and L. S. Kuzmenkov and J. L. Guardado Zavala", title = "Nonlinear oscillations in the molecular dimer: {Asymptotic} solutions", journal = j-IJQC, volume = "100", number = "4", pages = "324--335", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20181", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2004", } @Article{Kozlov:2004:PCA, author = "M. G. Kozlov", title = "Precision calculations of atoms with few valence electrons", journal = j-IJQC, volume = "100", number = "4", pages = "336--342", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20127", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2004", } @Article{Baranovski:2004:NME, author = "V. I. Baranovski and D. V. Korolkov", title = "New model of the electronic structure of the {[Mo$_6$X$_8$ (CN)$_6$]}$^{6-}$ clusters ({X} $=$ {S}, {Se}) based on the study of electron density distribution in the inner part of the {Mo$_6$} polyhedron", journal = j-IJQC, volume = "100", number = "4", pages = "343--351", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20014", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2004", } @Article{Usvyat:2004:WFC, author = "D. E. Usvyat and R. A. Evarestov and V. P. Smirnov", title = "{Wannier} functions and chemical bonding in crystals with the perovskite-like structure: {SrTiO$_3$}, {BaTiO$_3$}, {PbTi$_3$}, and {LaMnO$_3$}", journal = j-IJQC, volume = "100", number = "4", pages = "352--359", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10817", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2003", } @Article{Kobychev:2004:PAA, author = "Vladimir B. Kobychev and Nadezhda M. Vitkovskaya and Irina L. Zaytseva and Boris A. Trofimov", title = "Pyrrole anion addition to carbon disulfide: {An} ab initio study", journal = j-IJQC, volume = "100", number = "4", pages = "360--366", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20093", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Kobychev:2004:TSD, author = "Vladimir B. Kobychev and Nadezhda M. Vitkovskaya and Boris A. Trofimov", title = "Theoretical study of the double bond migration mechanism with participation of hydroxide ion", journal = j-IJQC, volume = "100", number = "4", pages = "367--374", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20092", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Sheka:2004:OEC, author = "Elena F. Sheka", title = "Odd electrons and covalent bonding in fullerenes", journal = j-IJQC, volume = "100", number = "4", pages = "375--387", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20015", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Mar 2004", } @Article{Sheka:2004:IIC, author = "Elena F. Sheka", title = "Intermolecular interaction in {C$_{60}$}-based electron donor--acceptor complexes", journal = j-IJQC, volume = "100", number = "4", pages = "388--406", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20063", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2004", } @Article{Fleisher:2004:IBD, author = "M. Fleisher and V. Stonkus and L. Leite and E. Lukevics", title = "Investigation of the 1,4-butanediol dehydrogenation over {SiO$_2$} using {AM1} method", journal = j-IJQC, volume = "100", number = "4", pages = "407--411", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20164", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2004", } @Article{Volkov:2004:IDF, author = "Alexey N. Volkov and Alexey Y. Timoshkin and Andrew V. Suvorov", title = "On the importance of dimeric forms of {Al} and {Ga} trichlorides in the electrophilic aromatic substitution reactions: {An} ab initio study", journal = j-IJQC, volume = "100", number = "4", pages = "412--418", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20182", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2004", } @Article{Davydova:2004:CEI, author = "E. I. Davydova and T. N. Sevastianova and A. Y. Timoshkin and A. V. Suvorov and G. Frenking", title = "Chelate effect: {The} importance of reorganization energy", journal = j-IJQC, volume = "100", number = "4", pages = "419--425", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20094", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2004", } @Article{Krasilnikov:2004:FNT, author = "Vladimir V. Krasilnikov and Serge E. Savotchenko", title = "Formation of new types of inhomogeneous spatial structures in the chemical reaction in imperfect systems", journal = j-IJQC, volume = "100", number = "4", pages = "426--434", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20016", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2004", } @Article{Zakharov:2004:CBG, author = "A. Yu. Zakharov and M. A. Zakharov and O. V. Loginova", title = "Connection between generalized lattice model of multicomponent systems and {Ginzburg--Landau} theory", journal = j-IJQC, volume = "100", number = "4", pages = "435--441", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20064", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Mar 2004", } @Article{Zakharov:2004:ECS, author = "A. Yu Zakharov", title = "Ensembles in classical statistical mechanics and their unification via nonlinear field theory", journal = j-IJQC, volume = "100", number = "4", pages = "442--447", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10808", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Nov 2003", } @Article{Smirnov:2004:CMC, author = "V. P. Smirnov and B. S. Razbirin and A. N. Starukhin and A. V. Chugreev and Yu. S. Grushko and S. Kolesnik and B. P. Konstantinov", title = "{C$_{60}$Cl$_{24}$} molecule in crystalline toluene matrix", journal = j-IJQC, volume = "100", number = "4", pages = "448--451", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20077", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2004", } @Article{Evarestov:2004:HDC, author = "R. A. Evarestov and A. V. Bandura", title = "{HF} and {DFT} calculations of {MgO} surface energy and electrostatic potential using two- and three-periodic models", journal = j-IJQC, volume = "100", number = "4", pages = "452--459", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20188", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2004", } @Article{Novakovskaya:2004:NIF, author = "Yu. V. Novakovskaya and D. S. Bezrukov and N. F. Stepanov", title = "Nitrite ion formation: {Nonempirical} simulation in terms of cluster model", journal = j-IJQC, volume = "100", number = "4", pages = "460--468", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20165", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2004", } @Article{Vysotsky:2004:PES, author = "Victor P. Vysotsky and George E. Salnikov and Lyudmila N. Shchegoleva", title = "Potential energy surfaces of fluorinated benzene radical cations", journal = j-IJQC, volume = "100", number = "4", pages = "469--476", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20013", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2004", } @Article{Ryabinkin:2004:PHC, author = "I. G. Ryabinkin and Yu. V. Novakovskaya and N. F. Stepanov", title = "Photoexcited {O$_3$ (H$_2$O)$_n$} cluster decay: {Nonempirical} simulation of model systems", journal = j-IJQC, volume = "100", number = "4", pages = "477--488", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20228", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2004", } @Article{Zhidomirov:2004:PMS, author = "G. M. Zhidomirov and A. A. Shubin and V. B. Kazansky and R. A. {Van Santen}", title = "Possible molecular structure of promoted {Lewis} acidity sites in {ZnZSM-5}", journal = j-IJQC, volume = "100", number = "4", pages = "489--494", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20158", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2004", } @Article{Ziesche:2004:MES, author = "P. Ziesche and F. Tasn{\'a}di", title = "Methods for electronic-structure calculations: {Overview} from a reduced-density-matrix point of view", journal = j-IJQC, volume = "100", number = "4", pages = "495--508", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20129", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jul 2004", } @Article{Dolgov:2004:SVC, author = "Eugeniy K. Dolgov and Vadim A. Bataev and Vladimir I. Pupyshev and Igor A. Godunov", title = "Structure and vibrations of the {CF$_3$NO} molecule in the ground and lowest excited electronic states: {A} test of ab initio methods", journal = j-IJQC, volume = "100", number = "4", pages = "509--518", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20186", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2004", } @Article{Yarzhemsky:2004:GTD, author = "V. G. Yarzhemsky and V. I. Nefedov", title = "Group theoretical description of two-electron wave functions in systems with subgroups of symmetry", journal = j-IJQC, volume = "100", number = "4", pages = "519--527", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20078", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Jul 2004", } @Article{Pupyshev:2004:CDM, author = "Vladimir I. Pupyshev and Vladimir V. Bobrikov", title = "The confined diatomic molecule problem", journal = j-IJQC, volume = "100", number = "4", pages = "528--538", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20079", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2004", } @Article{Chuev:2004:DFM, author = "G. N. Chuev and M. V. Fedorov", title = "Density functional method based on wavelets for quantum classical systems", journal = j-IJQC, volume = "100", number = "4", pages = "539--547", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20128", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{Lebedev:2004:HES, author = "N. G. Lebedev and I. V. Zaporotskova and L. A. Chernozatonskii", title = "Hiral effects of single-wall carbon nanotube fluorination and hydrogenation", journal = j-IJQC, volume = "100", number = "4", pages = "548--558", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20111", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Jun 2004", } @Article{Mayer:2004:IBP, author = "I. Mayer", title = "Interrelations between the a priori and a posteriori {BSSE} correction schemes", journal = j-IJQC, volume = "100", number = "4", pages = "559--566", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10827", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2004", } @Article{Votyakov:2004:ISS, author = "S. L. Votyakov and A. V. Porotnikov and Yu. V. Shchapova and E. I. Yuryeva and A. L. Ivanovskii", title = "Ab initio simulation of the short-range order structure of {Al} ions and substitutional {Fe}, {Cr} impurities in {S.S. Spinel (MgAl$_2$O$_4$)}", journal = j-IJQC, volume = "100", number = "4", pages = "567--572", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20091", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Jun 2004", } @Article{Vorontsova:2004:WPM, author = "I. K. Vorontsova and I. D. Mikheikin and V. A. Rakitina and I. A. Abronin", title = "Words to a problem of multiplicity of carbenelike systems in the external electric fields", journal = j-IJQC, volume = "100", number = "4", pages = "573--580", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20112", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{Bogomolova:2004:PCM, author = "A. Yu. Bogomolova and A. Yu. Ermilov and A. V. Scherbinin", title = "Potential curves of the {Be$_2$} molecule in cylinder-like cavities", journal = j-IJQC, volume = "100", number = "4", pages = "581--588", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20183", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{Dolin:2004:DTP, author = "S. P. Dolin and A. A. Levin and T. Y. Mikhailova and M. V. Solin and E. V. Polyakov and N. S. Strokach", title = "Deuteron tunneling and phase transition in {M$_3$D(AO$_4$)$_2$} antiferroelectrics", journal = j-IJQC, volume = "100", number = "4", pages = "589--594", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10809", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Nov 2003", } @Article{Kabanov:2004:LFI, author = "Artem V. Kabanov and Vladislav M. Komarov and Ludmila V. Yakushevich and Alexander V. Teplukhin", title = "Low-frequency intra- and intermolecular vibration modes of {H}-bonded nucleobases in oligonucleotide double helixes and hydrated nucleotide duplex: {Application} of the {PM3} method", journal = j-IJQC, volume = "100", number = "4", pages = "595--609", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20065", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2004", } @Article{Slanina:2004:EES, author = "Zden{\u{e}}k Slanina and Filip Uhl{\'\i}k and Ludwik Adamowicz and Kaoru Kobayashi and Shigeru Nagase", title = "Electronic excited states and stabilities of fullerenes: {Isomers} of {C$_{78}$} and {Mg@C$_{72}$}", journal = j-IJQC, volume = "100", number = "4", pages = "610--616", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10818", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Nov 2003", } @Article{Freidzon:2004:RMI, author = "A. Ya. Freidzon and A. A. Bagatur'Yants and S. P. Gromov and M. V. Alfimov", title = "Recoordination of a metal ion in the cavity of an arylazacrown ether: {Model} study of the conformations and microsolvation of calcium complexes of arylazacrown ethers", journal = j-IJQC, volume = "100", number = "4", pages = "617--625", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20184", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2004", } @Article{Veryazov:2004:DPQ, author = "Valera Veryazov and Per-Olof Widmark and Luis Serrano-Andr{\'e}s and Roland Lindh and Bj{\"o}rn O. Roos", title = "{2MOLCAS} as a development platform for quantum chemistry software", journal = j-IJQC, volume = "100", number = "4", pages = "626--635", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20166", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jul 2004", } @Article{Ivashin:2004:DNL, author = "A. P. Ivashin and M. Y. Kovalevsky and L. V. Logvinova", title = "Dynamics of nematic liquid crystals with conformational degrees of freedom", journal = j-IJQC, volume = "100", number = "4", pages = "636--644", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.10816", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Dec 2003", } @Article{Moskovsky:2004:NUW, author = "Alexander A. Moskovsky and Vitaly V. Vanovsky and Alexander A. Granovsky and Denis A. Firsov and Alexander V. Nemukhin", title = "A new universal {Web} interface to quantum chemistry programs", journal = j-IJQC, volume = "100", number = "4", pages = "645--648", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20185", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jul 2004", } @Article{Abarenkov:2004:SPE, author = "I. V. Abarenkov and I. M. Antonova", title = "Separable pseudopotentials: {Effective} core potential and the embedding potential", journal = j-IJQC, volume = "100", number = "4", pages = "649--660", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20167", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2004", } @Article{Abarenkov:2004:CBMb, author = "I. V. Abarenkov and K. V. Smelkov", title = "Chemical bond modeling with correlation effects included", journal = j-IJQC, volume = "100", number = "4", pages = "661--666", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20187", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2004", } @Article{Tchougreeff:2004:DMMb, author = "A. L. Tchougr{\'e}eff and A. M. Tokmachev", title = "Deductive molecular mechanics of $ s p^3 $ nitrogen atom and its application to analysis of a {QM\slash MM} interface", journal = j-IJQC, volume = "100", number = "4", pages = "667--676", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20179", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Deineka:2004:SMH, author = "G. B. Deineka", title = "Simple model of {H$^+$} and {H(1s)} collision: {Application} to charge transfer", journal = j-IJQC, volume = "100", number = "4", pages = "677--680", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20189", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2004", } @Article{Fritsche:2004:BCD, author = "L. Fritsche and J. Koller and Th. Reinert", title = "Borderline cases in density functional theory", journal = j-IJQC, volume = "100", number = "4", pages = "681--694", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20113", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jun 2004", } @Article{Zayets:2004:TSC, author = "Valentin A. Zayets and Elena F. Sheka", title = "{TUNCUR}: {Sequential} codes for semiempirical quantum chemical calculations of tunneling current", journal = j-IJQC, volume = "100", number = "4", pages = "695--708", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20126", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2004", } @Article{Leszczynski:2004:Pb, author = "Jerzy Leszczynski", title = "Preface", journal = j-IJQC, volume = "100", number = "5", pages = "709--709", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20233", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2004", } @Article{Ritchie:2004:TDN, author = "Burke Ritchie and Charles A. Weatherford", title = "Time-dependent non-wavepacket theory of electron scattering", journal = j-IJQC, volume = "100", number = "5", pages = "710--712", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20234", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Aug 2004", } @Article{Edwards:2004:CBS, author = "Jesse Edwards and Claudia Eybl and Brian Johnson", title = "Correlation between sensitivity and approximated heats of detonation of several nitroamines using quantum mechanical methods", journal = j-IJQC, volume = "100", number = "5", pages = "713--719", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20235", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2004", } @Article{Freeman:2004:RES, author = "Fillmore Freeman and Christine Fang and Bagrat A. Shainyan", title = "Relative energies, stereoelectronic interactions, and conformational interconversion in silacycloalkanes", journal = j-IJQC, volume = "100", number = "5", pages = "720--732", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20236", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See comment \cite{Arnason:2006:CRE}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2004", } @Article{Politzer:2004:NIE, author = "Peter Politzer and Yuguang Ma", title = "Noncovalent intermolecular energetics: {RDX} crystal", journal = j-IJQC, volume = "100", number = "5", pages = "733--739", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20237", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2004", } @Article{Salter:2004:ISS, author = "E. A. Salter and A. Wierzbicki and T. Land", title = "Ab initio studies of stepped {100} surfaces of {KDP} crystals", journal = j-IJQC, volume = "100", number = "5", pages = "740--745", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20238", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Aug 2004", } @Article{Deng:2004:CES, author = "Yuanjian Deng and Ming-Ju Huang", title = "Capillary electrophoretic separation and theoretical study of inclusion complexes of sulfobutyl ether $ \beta $-cyclodextrin with estrogens", journal = j-IJQC, volume = "100", number = "5", pages = "746--752", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20239", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Aug 2004", } @Article{DeSilva:2004:CSF, author = "S. A. {De Silva} and M. L. Kasner and M. A. Whitener and S. L. Pathirana", title = "A computational study of a fluorescent photoinduced electron transfer {(PET)} sensor for cations", journal = j-IJQC, volume = "100", number = "5", pages = "753--757", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20240", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2004", } @Article{Venkatraman:2004:SAS, author = "Ramaiyer Venkatraman and Paresh Chandra Ray and Chan Soo Choi", title = "Self-assembly structure of the levulinic acid--melamine lattice", journal = j-IJQC, volume = "100", number = "5", pages = "758--763", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20241", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2004", } @Article{Watts:2004:CCS, author = "John D. Watts and Joseph S. Francisco", title = "Coupled-cluster studies of {HOONO$^+$}: {Additional} conformers of the {$^2$A$^\prime $ ON$^+$ OOH} complex and a comparison of restricted and unrestricted open-shell {Hartree--Fock} coupled-cluster results", journal = j-IJQC, volume = "100", number = "5", pages = "764--770", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20242", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2004", } @Article{Huang:2004:TAS, author = "Ming-Ju Huang and Manyin Yi", title = "Theoretical {AM1} studies of inclusion complexes of {heptakis(2-O-hydroxypropyl)-$ \beta $-cyclodextrins} with alkylated phenols", journal = j-IJQC, volume = "100", number = "5", pages = "771--778", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20243", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Aug 2004", } @Article{Ndip:2004:TSG, author = "Edmund Moses N. Ndip and Manoj K. Shukla and Jerzy Leszczynski and Richard L. Redington", title = "Theoretical study of the ground-state gas-phase unimolecular decomposition channels of propynoic acid", journal = j-IJQC, volume = "100", number = "5", pages = "779--787", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20244", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2004", } @Article{Benton:2004:CSE, author = "Christopher W. Benton and David H. Magers", title = "Conventional strain energy in the oxadiazetidines", journal = j-IJQC, volume = "100", number = "5", pages = "788--800", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20245", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2004", } @Article{Allen:2004:TSS, author = "Reeshemah N. Allen and M. K. Shukla and Jerzy Leszczynski", title = "A theoretical study of the structure and properties of uric acid: {A} potent antioxidant", journal = j-IJQC, volume = "100", number = "5", pages = "801--809", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20246", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Sep 2004", } @Article{Yanov:2004:MMS, author = "Ilya Yanov and Jerzy Leszczynski and E. Sulman and V. Matveeva and N. Semagina", title = "Modeling of the molecular structure and catalytic activity of the new fullerene-based catalyst {($ \eta^2$-c$_{60}$)pd(PPh$_3$)$_2$}: {An} application in the reaction of selective hydrogenation of acetylenic alcohols", journal = j-IJQC, volume = "100", number = "5", pages = "810--817", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20247", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Sep 2004", } @Article{Michalkova:2004:TSA, author = "A. Michalkova and L. Gorb and O. A. Zhikol and J. Leszczynski", title = "Theoretical study of adsorption of methyl tert-butyl ether on the substituted tetrahedral surface of dickite", journal = j-IJQC, volume = "100", number = "5", pages = "818--831", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20248", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2004", } @Article{Ohrn:2004:I, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "100", number = "6", pages = "833--833", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20318", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Sep 2004", } @Article{Bandrauk:2004:ALE, author = "Andr{\'e} D. Bandrauk and Stephane Chelkowski and Hong Shon Nguyen", title = "Attosecond localization of electrons in molecules", journal = j-IJQC, volume = "100", number = "6", pages = "834--844", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20252", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2004", } @Article{Boettger:2004:INT, author = "Jonathan C. Boettger", title = "Impact of neglecting $p$-type spin--orbit coupling during electronic structure calculations on solids", journal = j-IJQC, volume = "100", number = "6", pages = "845--850", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20147", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Alexander:2004:SCH, author = "S. A. Alexander and R. L. Coldwell", title = "Spectroscopic constants of {H$_2$} using {Monte Carlo} methods", journal = j-IJQC, volume = "100", number = "6", pages = "851--857", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20148", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Alexander:2005:ESC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Sahni:2004:SAN, author = "Viraht Sahni and Marlina Slamet", title = "State arbitrariness of the noninteracting fermion model in quantal density functional theory", journal = j-IJQC, volume = "100", number = "6", pages = "858--866", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20149", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2004", } @Article{Nagao:2004:TSM, author = "Hidemi Nagao", title = "Theoretical studies on many-band effects in superconductivity and magnetism", journal = j-IJQC, volume = "100", number = "6", pages = "867--876", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20168", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{March:2004:GSG, author = "N. H. March", title = "Ground-state geometry and electronic structure of light atom clusters, especially {H} isotopes, {Li}, {B}, and {C}", journal = j-IJQC, volume = "100", number = "6", pages = "877--886", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20150", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2004", } @Article{Shoji:2004:TCB, author = "M. Shoji and Y. Nishiyama and Y. Maruno and K. Koizumi and Y. Kitagawa and S. Yamanaka and T. Kawakami and M. Okumura and K. Yamaguchi", title = "Theory of chemical bonds in metalloenzymes {I}: {Analytical} and hybrid-{DFT} studies on oxo and hydroxo diiron cores", journal = j-IJQC, volume = "100", number = "6", pages = "887--906", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20286", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2004", } @Article{Kawakami:2004:TSM, author = "Takashi Kawakami and Takeshi Taniguchi and Yasutaka Kitagawa and Takuya Matsumoto and Yohsuke Kamada and Toyonari Sugimoto and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms {(H$_n$)} and copper bromide {(Cu$_n$Br$_m$)}", journal = j-IJQC, volume = "100", number = "6", pages = "907--917", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20288", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2004", } @Article{Ito:2004:FNA, author = "T. Ito and T. Yoshimoto and Y. Ohta and H. Kawabe and H. Nagao and K. Nishikawa", title = "Formulation and numerical approach to molecular systems by the {Green} function method without {Born--Oppenheimer} approximation {II}: {Nucleus--electron} correlation", journal = j-IJQC, volume = "100", number = "6", pages = "918--926", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20206", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Kitagawa:2004:TSE, author = "Y. Kitagawa and S. Yamanaka and R. Takeda and M. Shoji and K. Koizumi and Y. Nishiyama and Y. Maruno and T. Kawakami and M. Okumura and K. Yamaguchi", title = "Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional {(MEDF)} method", journal = j-IJQC, volume = "100", number = "6", pages = "927--936", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20207", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Nesbet:2004:EPI, author = "R. K. Nesbet", title = "The exclusion principle for interacting electrons: {Kohn--Sham} versus {Thomas--Fermi}", journal = j-IJQC, volume = "100", number = "6", pages = "937--942", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20151", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Koizumi:2004:ESM, author = "K. Koizumi and M. Shoji and Y. Nishiyama and Y. Maruno and Y. Kitagawa and K. Soda and S. Yamanaka and M. Okumura and K. Yamaguchi", title = "The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and $ \mu $-oxo-bridged manganese porphyrin dimer", journal = j-IJQC, volume = "100", number = "6", pages = "943--956", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20152", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2004", } @Article{Pena:2004:IOP, author = "J. J. Pe{\~n}a and J. Morales and E. Zamora-Gallardo and J. Garc{\'\i}a-Ravelo", title = "Isospectral orthogonal polynomials from the {Darboux} transforms", journal = j-IJQC, volume = "100", number = "6", pages = "957--963", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20153", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Utzat:2004:CSB, author = "Karissa Utzat and Albeiro A. Restrepo and Robert K. Bohn and H. Harvey Michels", title = "Conformational studies of benzyl alcohol and benzyl fluoride", journal = j-IJQC, volume = "100", number = "6", pages = "964--972", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20154", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2004", } @Article{Porter:2004:SOT, author = "L. E. Porter", title = "Studies of observed trends in values of {Bethe--Bloch} parameters extracted from stopping power measurements", journal = j-IJQC, volume = "100", number = "6", pages = "973--980", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20155", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2004", } @Article{Tachibana:2004:SSS, author = "Akitomo Tachibana", title = "Spindle structure of the stress tensor of chemical bond", journal = j-IJQC, volume = "100", number = "6", pages = "981--993", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20258", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2004", } @Article{Chun:2004:PBT, author = "Paul W. Chun", title = "{Planck--Benzinger} thermal work function in biological systems", journal = j-IJQC, volume = "100", number = "6", pages = "994--1002", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20227", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2004", } @Article{Martin:2004:ASI, author = "I. Mart{\'\i}n and E. Mayor and A. M. Velasco", title = "Application of spectral intensities through a model potential approach to the prediction of photodissociation rate constants of {CFC} molecules in the ionosphere", journal = j-IJQC, volume = "100", number = "6", pages = "1003--1013", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20208", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Ritchie:2004:RET, author = "Burke Ritchie and Charles A. Weatherford", title = "Relativistic electron theory: {Is} spin a property of the electron in vacuo or of the electromagnetic field interaction", journal = j-IJQC, volume = "100", number = "6", pages = "1014--1018", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20250", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Sep 2004", } @Article{Mallik:2004:ATH, author = "Aditi Mallik and DeCarlos E. Taylor and Keith Runge and James W. Dufty", title = "Application of transfer {Hamiltonian} quantum mechanics to multi-scale modeling", journal = j-IJQC, volume = "100", number = "6", pages = "1019--1025", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20296", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Paulus:2004:WFB, author = "Beate Paulus", title = "Wave-function-based ab initio correlation treatment for the buckminsterfullerene {C$_{60}$}", journal = j-IJQC, volume = "100", number = "6", pages = "1026--1032", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20156", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Kawamura:2004:FPM, author = "Minaru Kawamura and Ryuichi Sawae and Takashi Kumaya and Kenichi Takarabe and Yoshinori Manmoto and Toshio Sakata", title = "Fast preparation method of effective pure states for {NMR}-quantum computer with controlled-not gates", journal = j-IJQC, volume = "100", number = "6", pages = "1033--1037", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20297", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Wallace:2004:NMF, author = "Ron Wallace", title = "Neural membrane field effects in a cytoskeleton corral: {Microdomain} regulation of impulse propagation", journal = j-IJQC, volume = "100", number = "6", pages = "1038--1046", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20257", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Toulouse:2004:SRE, author = "Julien Toulouse and Andreas Savin and Heinz-J{\"u}rgen Flad", title = "Short-range exchange-correlation energy of a uniform electron gas with modified electron--electron interaction", journal = j-IJQC, volume = "100", number = "6", pages = "1047--1056", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20259", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Garashchuk:2004:ACS, author = "Sophya Garashchuk and Vitaly A. Rassolov", title = "Applicability criterion for semiclassical {Bohmian} dynamics", journal = j-IJQC, volume = "100", number = "6", pages = "1057--1064", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20169", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Dunn:2004:AGG, author = "Meghan E. Dunn and Emma K. Pokon and George C. Shields", title = "The ability of the {Gaussian-2}, {Gaussian-3}, {Complete Basis Set--QB3}, and {Complete Basis Set--APNO} model chemistries to model the geometries of small water clusters", journal = j-IJQC, volume = "100", number = "6", pages = "1065--1070", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20251", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2004", } @Article{Tieleman:2004:CSV, author = "D. Peter Tieleman and Kindal M. Robertson and Justin L. Maccallum and Luca Monticelli", title = "Computer simulations of voltage-gated potassium channel {KvAP}", journal = j-IJQC, volume = "100", number = "6", pages = "1071--1078", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20319", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Paikeday:2004:CAE, author = "Joseph M. Paikeday and Brad T. Ashley", title = "Critical angle and energy of {DCS} surface for $e$-argon scattering", journal = j-IJQC, volume = "100", number = "6", pages = "1079--1085", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20255", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Harris:2004:NMO, author = "Frank E. Harris and Alexei M. Frolov and Vedene H. {Smith, Jr.}", title = "New methods for old {Coulomb} few-body problems", journal = j-IJQC, volume = "100", number = "6", pages = "1086--1091", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20170", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Squire:2004:FSC, author = "Richard H. Squire and Norman H. March", title = "Fulleride superconductivity compared and contrasted with {RVB} theory of high {T$_c$} cuprates", journal = j-IJQC, volume = "100", number = "6", pages = "1092--1103", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20171", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2004", } @Article{Voloshina:2004:DAC, author = "Elena Voloshina and Gerhard Raabe and Michael Estermeier and Bert Steffan and J{\"o}rg Fleischhauer", title = "Determination of the absolute configuration of calliactine by quantum chemical calculations", journal = j-IJQC, volume = "100", number = "6", pages = "1104--1113", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20298", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{King:2004:SRS, author = "James W. King and Stephen P. Molnar", title = "A study of ring-substituent influence on pharmacological activity in a series of phenethylamine-type psychedelics", journal = j-IJQC, volume = "100", number = "6", pages = "1114--1121", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20256", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2004", } @Article{Winkler:2004:EIW, author = "Peter Winkler", title = "Electron interaction in weakly confining quantum dot potentials", journal = j-IJQC, volume = "100", number = "6", pages = "1122--1130", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20249", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2004", } @Article{Ortiz:2004:BOD, author = "J. V. Ortiz", title = "{Brueckner} orbitals, {Dyson} orbitals, and correlation potentials", journal = j-IJQC, volume = "100", number = "6", pages = "1131--1135", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20204", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jul 2004", } @Article{Truhlar:2004:EAV, author = "Donald G. Truhlar and Jiali Gao and Mireia Garcia-Viloca and Cristobal Alhambra and Jose Corchado and Maria Luz Sanchez and Tina D. Poulsen", title = "Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions", journal = j-IJQC, volume = "100", number = "6", pages = "1136--1152", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20205", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Burghardt:2004:QHM, author = "Irene Burghardt and Klaus B. M{\o}ller and G{\'e}rard Parlant and Lorenz S. Cederbaum and Eric R. Bittner", title = "Quantum hydrodynamics: {Mixed} states, dissipation, and a new hybrid quantum-classical approach", journal = j-IJQC, volume = "100", number = "6", pages = "1153--1162", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20253", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2004", } @Article{Delaney:2004:QET, author = "P. Delaney and J. C. Greer", title = "Quantum electronic transport in a configuration interaction basis", journal = j-IJQC, volume = "100", number = "6", pages = "1163--1169", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20287", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2004", } @Article{Boudreaux:2004:MQS, author = "E. A. Boudreaux and E. Baxter", title = "More {QR-SCMEH-MO} calculations on group {VIB} transition metal molecules, {M$_2$} ({M} = {Cr}, {Mo}, {W}, {Sg}): {Valence} and valence-core effects", journal = j-IJQC, volume = "100", number = "6", pages = "1170--1178", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20254", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Boudreaux:2005:EBB}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2004", } @Article{Yamanaka:2004:MMS, author = "Shusuke Yamanaka and Daisuke Yamaki and Ryo Takeda and Hidemi Nagao and Kizashi Yamaguchi", title = "{$J$}-model for magnetism and superconductivity of triangular, kagome, and related spin lattice systems", journal = j-IJQC, volume = "100", number = "6", pages = "1179--1196", month = "????", year = "2004", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20299", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 08:43:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Chen:2005:GFE, author = "Xin Chen and M. Thachuk", title = "Ground and first-excited global potential energy surfaces of the {H$_2$O$^+$He} complex: {Predictions} of ion mobilities", journal = j-IJQC, volume = "101", number = "1", pages = "1--7", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20199", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2004", } @Article{Carbo-Dorca:2005:FQS, author = "Ramon Carb{\'o}-Dorca and Xavier Giron{\'e}s", title = "Foundation of quantum similarity measures and their relationship to {QSPR}: {Density} function structure, approximations, and application examples", journal = j-IJQC, volume = "101", number = "1", pages = "8--20", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20191", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2004", } @Article{Qi:2005:CEF, author = "Yue-Ying Qi and Xue-Shen Liu and Pei-Zhu Ding", title = "Continuum eigen-functions of {$1$-D} time-independent {Schr{\"o}dinger} equation solved by symplectic algorithm", journal = j-IJQC, volume = "101", number = "1", pages = "21--26", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20212", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2004", } @Article{Mukhopadhyay:2005:CSM, author = "S. Mukhopadhyay and K. Bhattacharyya", title = "Confined systems and the modified virial theorem from semiclassical considerations", journal = j-IJQC, volume = "101", number = "1", pages = "27--32", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20220", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2004", } @Article{Qiao:2005:TSO, author = "Qing-An Qiao and Zheng-Ting Cai and Da-Cheng Feng and Yuan-Sheng Jiang", title = "Theoretical study of one-carbon unit transfer between methyl-{AICA} and {N$^1$}-methyl-{N$^1$}-acryloyl-formamide", journal = j-IJQC, volume = "101", number = "1", pages = "33--39", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20201", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2004", } @Article{Freeman:2005:CSS, author = "Fillmore Freeman and Nina Asgari and Behrooz Entezam and Faranak Gomarooni and Jolene Mac and Monet H. Nguyen and Nhu N. T. Nguyen and Thao P. Nguyen and Ngoc B. Pham and Perveen Sultana and Timothy S. Welch and Bagrat A. Shainyan", title = "Computational study of sulfoxides of thiacyclohexane, 4-silathiacyclohexane, 4-fluoro-4-silathiacyclohexane, and 4,4-difluoro-4-silathiacyclohexane: {Relative} energies of conformations and sulfinyl oxygen stabilized pentacoordinate silicon in boat and twist structures", journal = j-IJQC, volume = "101", number = "1", pages = "40--54", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20176", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Freeman:2005:ECS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2004", } @Article{Jeon:2005:SIN, author = "In-Sun Jeon and Doo-Sik Ahn and Sung-Woo Park and Sungyul Lee and Bongsoo Kim", title = "Structures and isomerization of neutral and zwitterion serine--water clusters: {Computational} study", journal = j-IJQC, volume = "101", number = "1", pages = "55--66", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20269", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2004", } @Article{Chaudhari:2005:DFTa, author = "Ajay Chaudhari and Prabhat K. Sahu and Shyi-Long Lee", title = "Density functional theory study of formaldehyde oligomers", journal = j-IJQC, volume = "101", number = "1", pages = "67--72", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20190", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2004", } @Article{Buck:2005:QCS, author = "Henk Buck", title = "Quantum chemical study of alternating {N\slash B} and {N\slash C} $ \pi $ bonds in (un)charged even-membered 4 n and 4 n +2 cyclic systems and their related open systems", journal = j-IJQC, volume = "101", number = "1", pages = "73--83", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20193", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2004", } @Article{Korek:2005:ETM, author = "M. Korek and G. Younes", title = "Electronic transition moment with spin-orbit coupling of the molecular ion {KRb$^+$}", journal = j-IJQC, volume = "101", number = "1", pages = "84--89", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20194", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2004", } @Article{Ivanova:2005:ISR, author = "Nina M. Ivanova", title = "Ab initio study of reactions of 1-halogen-3-methoxy-1-propynes with {Grignard} reagent", journal = j-IJQC, volume = "101", number = "1", pages = "90--96", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20195", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2004", } @Article{Chaudhari:2005:HBI, author = "Ajay Chaudhari and Prabhat K. Sahu and Shyi-Long Lee", title = "Hydrogen bonding interaction in sarcosine--water complex using ab initio and {DFT} method", journal = j-IJQC, volume = "101", number = "1", pages = "97--103", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20196", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2004", } @Article{Zhu:2005:TII, author = "Hua-Jie Zhu and Yi Ren and Jie Ren and San-Yan Chu", title = "Theoretical investigation of ion pair {S$_N$} 2 reactions of alkali isothiocyanates with alkyl halides. {Part} 1. {Reaction} of lithium isothiocyanate and methyl fluoride with inversion mechanism", journal = j-IJQC, volume = "101", number = "1", pages = "104--112", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20213", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2004", } @Article{Zhao:2005:TSS, author = "Hongmei Zhao and Kun Liu and Siyu Ma and Zonghe Li", title = "Theoretical study of stabling function of the {NO} to the {(CH$_3$)$_3$ CO $ \cdot $} radical", journal = j-IJQC, volume = "101", number = "1", pages = "113--117", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20218", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2004", } @Article{Freeman:2005:ECS, author = "Fillmore Freeman and Nina Asgari and Behrooz Entezam and Faranak Gomarooni and Jolene Mac and Monet H. Nguyen and Nhu N. T. Nguyen and Thao P. Nguyen and Ngoc B. Pham and Perveen Sultana and Timothy S. Welch and Bagrat A. Shainyan", title = "Erratum: {Computational study of sulfoxides of thiacyclohexane, 4-silathiacyclohexane, 4-fluoro-4-silathiacyclohexane, and 4,4-difluoro-4-silathiacyclohexane: Relative energies of conformations and sulfinyl oxygen stabilized pentacoordinate silicon in boat and twist structures, International Journal of Quantum Chemistry (2005)}", journal = j-IJQC, volume = "101", number = "1", pages = "118--118", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20354", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Freeman:2005:CSS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Sep 2004", } @Article{Mandal:2005:CCP, author = "Bholanath Mandal and Manas Banerjee and Asok K. Mukherjee", title = "Construction of characteristic polynomial of reciprocal graphs from the number of pendant vertices", journal = j-IJQC, volume = "101", number = "2", pages = "119--126", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20266", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Azevedo:2005:IEF, author = "S{\'e}rgio Azevedo", title = "Influence of the electric field on a particle in a space with a disclination", journal = j-IJQC, volume = "101", number = "2", pages = "127--130", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20263", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Banacky:2005:NSI, author = "Pavol Ba{\v{n}}ack{\'y}", title = "Nonadiabatic sudden increase of the cooperative kinetic effect at lattice energy {stabilization---Microscopic} mechanism of superconducting state transition: {Model} study of {MgB$_2$}", journal = j-IJQC, volume = "101", number = "2", pages = "131--152", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20219", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2004", } @Article{Zhao:2005:NPD, author = "Mei-Yu Zhao and Qing-Tian Meng and Ting-Xian Xie and Ke-Li Han and Guo-Zhong He", title = "Nonadiabatic photodissociation dynamics", journal = j-IJQC, volume = "101", number = "2", pages = "153--159", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20221", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2004", } @Article{Xu:2005:TSS, author = "Xiufang Xu and Yumei Xing and Xia Yang and Guichang Wang and Zunsheng Cai and Zhenfeng Shang and Yinming Pan and Xuezhuang Zhao", title = "Theoretical study of structure and stability of fullerene derivative: {C$_{50}$O}", journal = j-IJQC, volume = "101", number = "2", pages = "160--168", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20265", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Gou:2005:WBT, author = "Bingcong Gou and Fei Wang", title = "Weakly bound triatomic $^4${He$_2^3$He} and $^3${He$_2^4$He} molecules", journal = j-IJQC, volume = "101", number = "2", pages = "169--173", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20202", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Lu:2005:AAM, author = "Daoming Lu and Liping Lu and Jialun Ping", title = "Application of algebraic method to the high overtones of {C$_6$H$_6$} and {C$_6$D$_6$}", journal = j-IJQC, volume = "101", number = "2", pages = "174--185", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20214", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Bende:2005:TSH, author = "A. Bende and {\'A}. Vib{\'o}k and G. J. Hal{\'a}sz and S. Suhai", title = "Theoretical study of hydrogen bonds between acetylene and selected proton donor systems", journal = j-IJQC, volume = "101", number = "2", pages = "186--200", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20216", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2004", } @Article{Roeggen:2005:IPX, author = "I. R{\o}eggen and L. Veseth", title = "Interatomic potential for the {X\,$^1 \Sigma $} state of {Be$_2$}, revisited", journal = j-IJQC, volume = "101", number = "2", pages = "201--210", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20222", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Ji:2005:RTS, author = "Yanju Ji and Yueyuan Xia and Mingwen Zhao and Feng Li and Boda Huang", title = "Reactions of {$ \cdot $OH} with thymine studied using density functional theory", journal = j-IJQC, volume = "101", number = "2", pages = "211--218", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20293", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Li:2005:SSB, author = "Qianshu Li and Yi Zhao and Wenguo Xu and Nan Li", title = "Structure and stability of {B$_8$} clusters", journal = j-IJQC, volume = "101", number = "2", pages = "219--229", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20290", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Apra:2005:ESB, author = "Edoardo Apr{\`a} and Emily A. Carter and Alessandro Fortunelli", title = "Erratum: {Separability} between valence and conduction bands in transition metal clusters", journal = j-IJQC, volume = "101", number = "2", pages = "230--230", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20355", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Apra:2004:SBV}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Sen:2005:FOC, author = "K. D. Sen and F. Javier Luque", title = "First-order correlation-kinetic contribution to {Kohn--Sham} exchange charge density function in atoms, using quantal density functional theory approach", journal = j-IJQC, volume = "101", number = "3", pages = "231--238", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20262", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Pearson:2005:SCS, author = "Ralph G. Pearson", title = "Self-consistent shielding in atoms and molecules", journal = j-IJQC, volume = "101", number = "3", pages = "239--245", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20267", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2004", } @Article{Ruiz:2005:HMMa, author = "Mar{\'\i}a Bel{\'e}n Ruiz", title = "{Hylleraas} method for many-electron atoms. {I}. {The Hamiltonian}", journal = j-IJQC, volume = "101", number = "3", pages = "246--260", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20197", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Ruiz:2005:HMMb, author = "Mar{\'\i}a Bel{\'e}n Ruiz", title = "{Hylleraas} method for many-electron atoms. {II}. {Integrals} over wave functions with one interelectronic coordinate", journal = j-IJQC, volume = "101", number = "3", pages = "261--273", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20198", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2004", } @Article{Gineityte:2005:BDP, author = "V. Gineityte", title = "Block-diagonalization problem for the common {H{\"u}ckel-type Hamiltonian} matrix of alternant hydrocarbons and its nonperturbative solution", journal = j-IJQC, volume = "101", number = "3", pages = "274--282", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20215", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2004", } @Article{Liebman:2005:WAA, author = "Joel F. Liebman and Zelek S. Herman", title = "Where are the angles? {Angular} dependence (and independence) of orbitals and functions", journal = j-IJQC, volume = "101", number = "3", pages = "283--286", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20273", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Szabados:2005:SDF, author = "{\'A}gnes Szabados and P{\'e}ter R. Surj{\'a}n", title = "Size dependence of {Feenberg} scaling", journal = j-IJQC, volume = "101", number = "3", pages = "287--290", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20274", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Chenaghlou:2005:SAR, author = "A. Chenaghlou and H. Fakhri", title = "Supersymmetry approaches to the radial bound states of the hydrogen-like atoms", journal = j-IJQC, volume = "101", number = "3", pages = "291--304", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20276", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Yan:2005:TPC, author = "Shihai Yan and Yuxiang Bu and Lixiang Sun", title = "Theoretical prediction of the contact distance dependence of the electron transfer reactivity of the {ClO\slash ClO$^-$} coupling system", journal = j-IJQC, volume = "101", number = "3", pages = "305--319", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20268", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2004", } @Article{Eskandari:2005:CGS, author = "M. R. Eskandari and B. Rezaie", title = "Calculation of the ground-state energy and studies of other properties of exotic helium atoms with the use of boundary conditions of wave function", journal = j-IJQC, volume = "101", number = "3", pages = "320--324", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20264", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2004", } @Article{Pitarch-Ruiz:2005:LOS, author = "J. Pitarch-Ruiz and S. Evangelisti and D. Maynau", title = "Local orbitals for the study of the $ \pi $ $ \rightarrow $ $ \pi $ * excitation in polyenes", journal = j-IJQC, volume = "101", number = "3", pages = "325--333", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20217", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2004", } @Article{Wang:2005:GES, author = "J. P. Wang and C. J. Niu and Z. J. Wu", title = "Geometries and electronic structures of {W$_4$} and {W} clusters", journal = j-IJQC, volume = "101", number = "3", pages = "334--339", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20277", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Du:2005:TSC, author = "Dongmei Du and Aiping Fu and Zhengyu Zhou", title = "Theoretical study of chiral discrimination in the hydrogen bonding complexes of the hydrazine dimer", journal = j-IJQC, volume = "101", number = "3", pages = "340--347", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20280", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Nalewajski:2005:EII, author = "Roman F. Nalewajski and El{\.z}bieta Broniatowska", title = "Entropy\slash information indices of the ``stockholder'' atoms-in-molecules", journal = j-IJQC, volume = "101", number = "4", pages = "349--362", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20271", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Dec 2004", } @Article{Moncrieff:2005:CLD, author = "D. Moncrieff and S. Wilson", title = "Computational linear dependence in molecular electronic structure calculations using universal basis sets", journal = j-IJQC, volume = "101", number = "4", pages = "363--371", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20275", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Schreckenbach:2005:DFC, author = "Georg Schreckenbach", title = "Density functional calculations of {$^{19}$F} and {$^{235}$U} {NMR} chemical shifts in uranium {(VI)} chloride fluorides {UF$_{6 - n}$Cl$_n$}: {Influence} of the relativistic approximation and role of the exchange-correlation functional", journal = j-IJQC, volume = "101", number = "4", pages = "372--380", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20350", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Qu:2005:TSE, author = "Yuhui Qu and Xiufang Bian and Hongwei Tang and Pengchao Si", title = "Theoretical study of energies, structures, and vibrational spectra of the carbonic acid--hydroperoxy radical complexes", journal = j-IJQC, volume = "101", number = "4", pages = "381--388", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20281", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Buck:2005:CMH, author = "Henk Buck", title = "Charge at the migrating hydrogen in the transition state of hydride transfer reactions from {CH} groups to hydride acceptors. {Dynamics} of the redox-couple {NADH-NAD$^+$}", journal = j-IJQC, volume = "101", number = "4", pages = "389--395", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20282", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Amero:2005:ESN, author = "Jos{\'e} M. Amero and Gabriel J. V{\'a}zquez", title = "Electronic structure of {NH$^+$}: {An} ab initio study", journal = j-IJQC, volume = "101", number = "4", pages = "396--410", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20377", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2004", } @Article{Bohm:2005:SFO, author = "Michael C. B{\"o}hm and Joachim Schulte", title = "Superconducting first-order pairing: {Finite}-temperature simulations", journal = j-IJQC, volume = "101", number = "4", pages = "411--449", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20223", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Panin:2005:EGT, author = "L. E. Panin and V. G. Kunitsyn and F. V. Tusikov", title = "Effect of glucocorticoids and their complexes with apolipoprotein {A-I} on the secondary structure of eukaryotic {DNA}", journal = j-IJQC, volume = "101", number = "4", pages = "450--467", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20200", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Kohn:2005:HKT, author = "Walter Kohn and Andreas Savin and Carsten A. Ullrich", title = "{Hohenberg--Kohn} theory including spin magnetism and magnetic fields", journal = j-IJQC, volume = "101", number = "5", pages = "20--21", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20303", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Dec 2004", } %% Check erroneous page numbers v101 n5 20--21 @Article{Geerlings:2005:PXI, author = "P. Geerlings and F. {De Proft} and C. {Van Alsenoy}", title = "Preface: {X International Conference} on the {Applications} of {Density Functional Theory} in {Chemistry} and {Physics} 7--12 {September} 2003, {Brussels}, {Belgium}", journal = j-IJQC, volume = "101", number = "5", pages = "469--471", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20301", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Sep 2004", } @Article{Anonymous:2005:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "101", number = "5", pages = "472--492", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20302", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Sep 2004", } @Article{March:2005:NGI, author = "N. H. March", title = "Next generation of ab initio energy density functionals: {Thoughts} and facts from solvable models", journal = j-IJQC, volume = "101", number = "5", pages = "494--505", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20304", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2004", } @Article{Csonka:2005:EOM, author = "G{\'a}bor I. Csonka and Adrienn Ruzsinszky and Jianmin Tao and John P. Perdew", title = "Energies of organic molecules and atoms in density functional theory", journal = j-IJQC, volume = "101", number = "5", pages = "506--511", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20305", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2004", } @Article{Dahlen:2005:VEF, author = "Nils Erik Dahlen and Robert {Van Leeuwen} and Ulf {Von Barth}", title = "Variational energy functionals of the {Green} function tested on molecules", journal = j-IJQC, volume = "101", number = "5", pages = "512--519", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20306", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2004", } @Article{Ayers:2005:PPC, author = "Paul W. Ayers and James S. M. Anderson and Libero J. Bartolotti", title = "Perturbative perspectives on the chemical reaction prediction problem", journal = j-IJQC, volume = "101", number = "5", pages = "520--534", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20307", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2004", } @Article{Yang:2005:DSP, author = "M. Yang and P. Senet and C. {Van Alsenoy}", title = "{DFT} study of polarizabilities and dipole moments of water clusters", journal = j-IJQC, volume = "101", number = "5", pages = "535--542", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20308", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2004", } @Article{Dulak:2005:BSE, author = "Marcin Dulak and Tomasz A. Wesolowski", title = "The basis set effect on the results of the minimization of the total energy bifunctional {$ E = [\rho_A, \rho_B] $}", journal = j-IJQC, volume = "101", number = "5", pages = "543--549", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20309", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2004", } @Article{Blaha:2005:EFG, author = "P. Blaha and K. Schwarz and P. Nov{\'a}k", title = "Electric field gradients in cuprates: {Does LDA+U} give the correct charge distribution?", journal = j-IJQC, volume = "101", number = "5", pages = "550--556", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20310", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Ernzerhof:2005:DFM, author = "Matthias Ernzerhof and Min Zhuang", title = "A density functional method for the calculation of the zero-voltage conductance of molecular electronic devices", journal = j-IJQC, volume = "101", number = "5", pages = "557--563", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20311", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2004", } @Article{Gebauer:2005:ETD, author = "Ralph Gebauer and Roberto Car", title = "Electron transport with dissipation: {A} quantum kinetic approach", journal = j-IJQC, volume = "101", number = "5", pages = "564--571", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20312", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Banerjee:2005:GOI, author = "Arup Banerjee and Jochen Autschbach and Tom Ziegler", title = "A gauge-origin independent expression for the {Verdet} constant within the time-dependent density functional theory", journal = j-IJQC, volume = "101", number = "5", pages = "572--578", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20313", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Dobson:2005:SCF, author = "John F. Dobson and Jun Wang and Bradley P. Dinte and Keith McLennan and Hung M. Le", title = "Soft cohesive forces", journal = j-IJQC, volume = "101", number = "5", pages = "579--598", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20314", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Langreth:2005:VWD, author = "D. C. Langreth and M. Dion and H. Rydberg and E. Schr{\"o}der and P. Hyldgaard and B. I. Lundqvist", title = "{Van der Waals} density functional theory with applications", journal = j-IJQC, volume = "101", number = "5", pages = "599--610", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20315", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Coppens:2005:DCL, author = "Philip Coppens and Irina V. Novozhilova", title = "{DFT} calculations of light-induced excited states and comparison with time-resolved crystallographic results", journal = j-IJQC, volume = "101", number = "5", pages = "611--623", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20316", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Lecomte:2005:FEE, author = "C. Lecomte and B. Guillot and C. Jelsch and A. Podjarny", title = "Frontier example in experimental charge density research: {Experimental} electrostatics of proteins", journal = j-IJQC, volume = "101", number = "5", pages = "624--634", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20317", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Oct 2004", } @Article{Niquet:2005:AAD, author = "Y. M. Niquet and M. Fuchs and X. Gonze", title = "Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals", journal = j-IJQC, volume = "101", number = "6", pages = "635--644", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20320", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Fiolhais:2005:SES, author = "Carlos Fiolhais and L. M. Almeida", title = "Surface energies of simple metals from slabs: {Comparison} of exchange-correlation density functionals", journal = j-IJQC, volume = "101", number = "6", pages = "645--650", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20321", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Nov 2004", } @Article{Howard:2005:FPD, author = "I. A. Howard and N. H. March", title = "Fermion particle density equations in relation to relativistic density functional theory", journal = j-IJQC, volume = "101", number = "6", pages = "651--657", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20322", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Takeda:2005:FON, author = "Ryo Takeda and Shusuke Yamanaka and Kizashi Yamaguchi", title = "Fractional occupation number approaches for {CAS} (2,2) systems based on second-order density", journal = j-IJQC, volume = "101", number = "6", pages = "658--665", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20323", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Umari:2005:DFT, author = "P. Umari and Alfredo Pasquarello", title = "Density functional theory with finite electric field", journal = j-IJQC, volume = "101", number = "6", pages = "666--670", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20324", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Sulpizi:2005:OPM, author = "M. Sulpizi and U. F. R{\"o}hrig and J. Hutter and U. Rothlisberger", title = "Optical properties of molecules in solution via hybrid {TDDFT\slash MM} simulations", journal = j-IJQC, volume = "101", number = "6", pages = "671--682", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20325", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Nov 2004", } @Article{Beck:2005:EPP, author = "M. E. Beck", title = "Estimation of physiologically perceived color from {TDDFT}-derived excitation spectra", journal = j-IJQC, volume = "101", number = "6", pages = "683--689", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20326", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Chattaraj:2005:DSS, author = "P. K. Chattaraj and U. Sarkar and R. Parthasarathi and V. Subramanian", title = "{DFT} study of some aliphatic amines using generalized philicity concept", journal = j-IJQC, volume = "101", number = "6", pages = "690--702", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20334", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Ordon:2005:DED, author = "Piotr Ordon and Ludwik Komorowski", title = "{DFT} energy derivatives and their renormalization in molecular vibrations", journal = j-IJQC, volume = "101", number = "6", pages = "703--713", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20327", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Korchowiec:2005:RCT, author = "Jacek Korchowiec", title = "Role of charge-transfer effects in regioselectivity", journal = j-IJQC, volume = "101", number = "6", pages = "714--721", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20328", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{Geerlings:2005:DFT, author = "P. Geerlings and G. Boon and C. {Van Alsenoy} and F. {De Proft}", title = "Density functional theory and quantum similarity", journal = j-IJQC, volume = "101", number = "6", pages = "722--732", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20329", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Site:2005:MMP, author = "Luigi Delle Site and Kurt Kremer", title = "Multiscale modeling of polymers on a surface: {From} ab initio density functional calculations of molecular adsorption to large-scale properties", journal = j-IJQC, volume = "101", number = "6", pages = "733--739", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20330", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Fernandez:2005:TSB, author = "E. M. Fern{\'a}ndez and J. M. Soler and I. L. Garz{\'o}n and L. C. Balb{\'a}s", title = "Trends in the structure and bonding of neutral and charged noble metal clusters", journal = j-IJQC, volume = "101", number = "6", pages = "740--745", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20331", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Toman:2005:OPS, author = "Petr Toman and Stanislav Ne{\v{s}}p{\ocirc{u}}rek and Jae Won Jang and Cheol Eui Lee", title = "Oligo[methyl(phenyl)silane] ion--radical conformations calculated by the {B3LYP} method", journal = j-IJQC, volume = "101", number = "6", pages = "746--752", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20332", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2004", } @Article{Daul:2005:DSM, author = "Claude Daul and C{\'e}drick Rauzy and Silvio Decurtins and Patrick Franz and Andreas Hauser", title = "{DFT} study of mixed-valent {Mn(II\slash III)} hexacyanide clusters", journal = j-IJQC, volume = "101", number = "6", pages = "753--760", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20333", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2004", } @Article{VanSpeybroeck:2005:SRD, author = "V. {Van Speybroeck} and E. Pauwels and F. Stevens and F. Callens and M. Waroquier", title = "Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations", journal = j-IJQC, volume = "101", number = "6", pages = "761--769", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20335", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Nov 2004", } @Article{Rodriguez-Hernandez:2005:TSP, author = "P. Rodr{\'\i}guez-Hern{\'a}ndez and A. Mu{\~n}oz", title = "Theoretical study of the pressure-induced structural phase transition of {ScSb} and {YSb}", journal = j-IJQC, volume = "101", number = "6", pages = "770--773", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20336", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2004", } @Article{Shigeta:2005:OEP, author = "Yasuteru Shigeta", title = "Optimized effective potential method at finite temperature: {An} application to superconductivity", journal = j-IJQC, volume = "101", number = "6", pages = "774--782", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20337", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Orgaz:2005:BPN, author = "Emilio Orgaz and Andrea Aburto", title = "Bonding properties of the new zintl-phase hydrides", journal = j-IJQC, volume = "101", number = "6", pages = "783--792", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20338", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Rignanese:2005:TOS, author = "G.-M. Rignanese and X. Rocquefelte and X. Gonze and Alfredo Pasquarello", title = "Titanium oxides and silicates as high-$ \kappa $ dielectrics: {A} first-principles investigation", journal = j-IJQC, volume = "101", number = "6", pages = "793--801", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20339", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Rignanese:2005:ETO}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Nov 2004", } @Article{Vieito:2005:MIC, author = "I. Vieito and M. Iglesias and J. M. Garc{\'\i}a-Lastra and J. A. Aramburu and M. Moreno", title = "Molecular impurities in crystals: {(ReO$_4$)$^{2-}$} {Jahn--Teller} ion in {KCl}", journal = j-IJQC, volume = "101", number = "6", pages = "802--806", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20340", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2004", } @Article{Larin:2005:CCT, author = "A. V. Larin and V. S. Parbuzin and D. P. Vercauteren", title = "Cumulative coordinate technique for approximation of high atomic multipole moments of aluminophosphate sieves on the basis of electron densities calculated with {DFT} methods", journal = j-IJQC, volume = "101", number = "6", pages = "807--818", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20341", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2004", } @Article{Bencini:2005:DDM, author = "Alessandro Bencini and Federico Totti", title = "{DFT} description of the magnetic structure of polynuclear transition-metal clusters: {The} complexes {[\{Cu(bpca)$_2$ (H$_2$O)$_2$ \}\{Cu(NO$_3$)$_2$ \}$_2$], (bpca = Bis(2-pyridylcarbonyl)amine)}, and {[Cu(DBSQ)(C$_2$H$_5$O)]$_2$, (DBSQ = 3,5-di-tert-butyl-semiquinonato)}", journal = j-IJQC, volume = "101", number = "6", pages = "819--825", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20342", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Frayret:2005:DFT, author = "Christine Frayret and Antoine Villesuzanne and Michel Pouchard and Samir Matar", title = "Density functional theory calculations on microscopic aspects of oxygen diffusion in ceria-based materials", journal = j-IJQC, volume = "101", number = "6", pages = "826--839", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20343", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Cavillot:2005:SUV, author = "Val{\'e}rie Cavillot and Beno{\^\i}t Champagne", title = "Simulation of {UV\slash visible} absorption spectra of {($ \alpha $-diimine)nickel(II)} catalysts by time-dependent density functional theory", journal = j-IJQC, volume = "101", number = "6", pages = "840--848", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20344", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Sebastiani:2005:CDP, author = "Daniel Sebastiani", title = "Crystalline diamond polymorphs analyzed with first-principles {$^{13}$C} {NMR} chemical shift calculations", journal = j-IJQC, volume = "101", number = "6", pages = "849--853", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20345", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Nov 2004", } @Article{Tran:2005:TSN, author = "Fabien Tran and Tomasz A. Weso{\l}owski", title = "Theoretical study of neutral and cationic complexes involving phenol", journal = j-IJQC, volume = "101", number = "6", pages = "854--859", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20346", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Nov 2004", } @Article{Gomes:2005:DFT, author = "Jos{\'e} R. B. Gomes and Manuel A. V. {Ribeiro Da Silva}", title = "Density functional theory study on the thermodynamic properties of aminophenols", journal = j-IJQC, volume = "101", number = "6", pages = "860--868", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20347", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Poleshchuk:2005:EAC, author = "O. Kh. Poleshchuk and E. L. Shevchenko and V. Branchadell and M. Lein and G. Frenking", title = "Energy analysis of the chemical bond in group {IV} and {V} complexes: {A} density functional theory study", journal = j-IJQC, volume = "101", number = "6", pages = "869--877", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20348", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{Hinchley:2005:STE, author = "Sarah L. Hinchley and Derek A. Wann and David W. H. Rankin", title = "Structure by theory and experiment: {One} nationality, two languages", journal = j-IJQC, volume = "101", number = "6", pages = "878--884", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20349", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2004", } @Article{DeMacedo:2005:HAR, author = "L. G. M. {De Macedo} and R. C. Barbosa and A. B. F. {da Silva}", title = "Highly accurate relativistic universal {Gaussian} basis set for {Dirac--Fock--Breit} calculations", journal = j-IJQC, volume = "102", number = "1", pages = "1--7", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20260", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2004", } @Article{Okuno:2005:CER, author = "Yoshishige Okuno and Shinro Mashiko", title = "Convenient expression of the rate constant for nonadiabatic transition", journal = j-IJQC, volume = "102", number = "1", pages = "8--18", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20351", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2004", } @Article{Rees:2005:CG, author = "D. Rees and G. G. Hall", title = "Cubature grids", journal = j-IJQC, volume = "102", number = "1", pages = "19--30", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20279", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2004", } @Article{Bancewicz:2005:DCF, author = "Ma{\l}gorzata Bancewicz", title = "The derivation of the characteristic function and the spectral density distribution of a {Hamiltonian} of {$N$}-coupled {Morse} oscillators: {The} large {$N$}-limit", journal = j-IJQC, volume = "102", number = "1", pages = "31--37", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20283", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Pogliani:2005:MPP, author = "Lionello Pogliani", title = "Model of the physical properties of halides with complete graph-based indices", journal = j-IJQC, volume = "102", number = "1", pages = "38--52", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20295", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2004", } @Article{Li:2005:MAH, author = "Ming Li and Dianyong Tang and Xiaoling Luo and Wei Shen", title = "Mechanism of asymmetric hydrogenation of enamides with {[Rh(BisP*)]$^+$} catalyst: {Model DFT} study", journal = j-IJQC, volume = "102", number = "1", pages = "53--63", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20294", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Howard:2005:SNE, author = "I. A. Howard and N. H. March", title = "{Slater}'s nonlocal exchange potential and beyond", journal = j-IJQC, volume = "102", number = "1", pages = "64--71", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20352", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2004", } @Article{Hu:2005:TES, author = "Ya-Hui Hu and Ming-Der Su", title = "Theoretical examination of substituent effects on the stabilization of a {SnY (Y $=$ Sb and Bi)} multiple bond", journal = j-IJQC, volume = "102", number = "1", pages = "72--79", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20356", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Takeda:2005:SOC, author = "R. Takeda and S. Yamanaka and K. Yamaguchi", title = "Spin--orbit coupling of spin-frustrated systems", journal = j-IJQC, volume = "102", number = "1", pages = "80--89", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20353", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2004", } @Article{Piris:2005:NOF, author = "Mario Piris and Peter Otto", title = "Natural orbital functional for correlation in polymers", journal = j-IJQC, volume = "102", number = "1", pages = "90--97", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20291", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Nov 2004", } @Article{Huda:2005:DFS, author = "M. N. Huda and A. K. Ray", title = "Density functional study of {O$_2$} adsorption on (100) surface of $ \gamma $-uranium", journal = j-IJQC, volume = "102", number = "1", pages = "98--105", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20365", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Chaudhari:2005:DFS, author = "Ajay Chaudhari and Shyi-Long Lee", title = "Density functional study of hydrogen-bonded acetonitrile--water complex", journal = j-IJQC, volume = "102", number = "1", pages = "106--111", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20357", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Rajeswarapalanichamy:2005:APD, author = "R. Rajeswarapalanichamy and K. Iyakutti", title = "Antiferromagnetic phase of a 2-{D Wigner} crystal", journal = j-IJQC, volume = "102", number = "1", pages = "112--117", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20292", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Nov 2004", } @Article{Atanasov:2005:CSO, author = "Mihail Atanasov and C{\'e}drick Rauzy and Pio Baettig and Claude Daul", title = "Calculation of spin-orbit coupling within the {LFDFT}: {Applications} to {[NiX$_4$]$^2 - $ (X = F$^-$, Cl$^-$, Br$^-$, I$^-$)}", journal = j-IJQC, volume = "102", number = "2", pages = "119--131", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20376", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2004", } @Article{Amovilli:2005:PDR, author = "C. Amovilli and N. H. March", title = "Pair density related to one-electron information for the ground state of spin-compensated two-electron systems", journal = j-IJQC, volume = "102", number = "2", pages = "132--138", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20369", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Kalaiselvan:2005:IDM, author = "Anbarasan Kalaiselvan and Ponnambalam Venuvanalingam and Jordi Poater and Miquel Sol{\`a}", title = "Ab initio and {DFT} modeling of stereoselective deamination of aziridines by nitrosyl chloride", journal = j-IJQC, volume = "102", number = "2", pages = "139--146", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20364", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Dong:2005:DEC, author = "Shi-Hai Dong and Guo-Hua Sun and M. Lozada-Cassou", title = "{Dirac} equation with a {Coulomb} plus scalar potential in {$ D + 1 $} dimensions", journal = j-IJQC, volume = "102", number = "2", pages = "147--157", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20367", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Saha:2005:ELT, author = "B. Saha and A. N. Sil and A. K. Das and P. K. Mukherjee", title = "Energy levels of two interacting particles in an anharmonic potential", journal = j-IJQC, volume = "102", number = "2", pages = "158--164", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20278", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Zhang:2005:MEI, author = "Yi-Quan Zhang and Cheng-Lin Luo and Zhi Yu", title = "Magnetic exchange interactions in cyano-bridged {Mo$^{III}$} binuclear complexes: {Broken}-symmetry and density functional theory calculations", journal = j-IJQC, volume = "102", number = "2", pages = "165--173", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20381", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Chaudhari:2005:DFTb, author = "Ajay Chaudhari and Shyi-Long Lee", title = "Density functional theory study of contribution of many-body energies to binding energy for alanine-(water)$_4$ complex", journal = j-IJQC, volume = "102", number = "2", pages = "174--177", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20358", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{El-Taher:2005:IDI, author = "S. El-Taher", title = "Ab initio and {DFT} investigation of the structures and properties of chloromethyl and chlorofluoromethyl peroxyl radicals", journal = j-IJQC, volume = "102", number = "2", pages = "178--188", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20363", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Kakkar:2005:TSU, author = "Rita Kakkar and Mallika Pathak and Preeti Chadha", title = "Theoretical study of unimolecular rearrangements of vinylidenes to acetylenes", journal = j-IJQC, volume = "102", number = "2", pages = "189--199", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20382", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Romero:2005:HID, author = "Carlos Romero and Lioudmila Fomina and Serguei Fomine", title = "How important is the dispersion interaction for cyclobis(paraquat-$p$-phenylene)-based molecular ``shuttles''? {A} theoretical study", journal = j-IJQC, volume = "102", number = "2", pages = "200--208", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20360", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Medved:2005:LNP, author = "Miroslav Medve{\v{d}} and Jozef Noga and Denis Jacquemin and Eric A. Perp{\`e}te", title = "Longitudinal {NLO} properties of {C$_2$H$_2$}, {HCCF}, and {C$_2$F$_2$}: {Electron} correlation and vibration effects", journal = j-IJQC, volume = "102", number = "2", pages = "209--223", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20373", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Ju:2005:PDA, author = "Xue-Hai Ju and He-Ming Xiao and Li-Tao Chen", title = "Periodic {DFT} approach to benzotrifuroxan crystal", journal = j-IJQC, volume = "102", number = "2", pages = "224--229", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20362", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Tachikawa:2005:DDI, author = "Hiroto Tachikawa and Tetsuji Iyama", title = "{DFT} and direct ab initio {MD} calculations of the gas hydrate: {Hydrogen} molecule trapped in water cluster {(H$_2$O)$_{12}$}", journal = j-IJQC, volume = "102", number = "2", pages = "230--238", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20361", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Liu:2005:TSA, author = "Min-Hsien Liu and Cheng Chen and Yaw-Shun Hong", title = "Theoretical study of {ANTO} molecular systems: {Causes} of insensitivity of the energetic compound {NTO}", journal = j-IJQC, volume = "102", number = "3", pages = "239--249", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20368", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Nicolaides:2005:CCW, author = "Cleanthes A. Nicolaides", title = "On calculations of correlated wave functions with heavy configurational mixing", journal = j-IJQC, volume = "102", number = "3", pages = "250--264", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20390", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2004", } @Article{DeSantana:2005:GFC, author = "O. L. {De Santana} and A. A. S. {Da Gama}", title = "{Green}'s function calculation of through-bond electronic coupling in donor--bridge--acceptor model systems {II}: {Importance} factors applied to atomic sites", journal = j-IJQC, volume = "102", number = "3", pages = "265--274", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20385", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2004", } @Article{Liu:2005:TSTa, author = "Feng-Ling Liu and Jian-Xia Zhao and Ying Xie and Lian-Hua Dai", title = "Theoretical study of two {C$_{30}$H$_{20}$} isomers with a dodecahedrane cage and two pentaprismane cages sharing two pentagons", journal = j-IJQC, volume = "102", number = "3", pages = "275--281", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20372", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Mishra:2005:ISO, author = "P. C. Mishra and A. K. Singh and S. Suhai", title = "Interaction of singlet oxygen and superoxide radical anion with guanine and formation of its mutagenic modification 8-oxoguanine", journal = j-IJQC, volume = "102", number = "3", pages = "282--301", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20272", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2004", } @Article{Santos:2005:TII, author = "J. D. Santos and E. Longo and M. E. Banja and V. A. A. Espinoza and C. A. Taft", title = "A theoretical investigation of the interaction between {H}, {Li}, {Na}, {K}, and fullerenes", journal = j-IJQC, volume = "102", number = "3", pages = "302--312", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20387", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Malinovskaya:2005:PFC, author = "S. A. Malinovskaya", title = "Pulse function for control of the coherent excitation in stimulated {Raman} spectroscopy", journal = j-IJQC, volume = "102", number = "3", pages = "313--317", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20393", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Suzuki:2005:CRD, author = "Ai Suzuki and Parasuraman Selvam and Tomonori Kusagaya and Seiichi Takami and Momoji Kubo and Akira Imamura and Akira Miyamoto", title = "Chemical reaction dynamics of {PeCB} and {TCDD} decomposition: {A} tight-binding quantum chemical molecular dynamics study with first-principles parameterization", journal = j-IJQC, volume = "102", number = "3", pages = "318--327", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20396", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2004", } @Article{Corni:2005:REP, author = "Stefano Corni and Francesca {De Rienzo} and Rosa {Di Felice} and Elisa Molinari", title = "Role of the electronic properties of azurin active site in the electron-transfer process", journal = j-IJQC, volume = "102", number = "3", pages = "328--342", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20374", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Singh:2005:MBP, author = "A. K. Singh and P. C. Mishra", title = "Mismatch base pairing of the mutagen 8-oxoguanine and its derivatives with adenine: {A} theoretical search for possible antimutagenic agents", journal = j-IJQC, volume = "102", number = "3", pages = "343--351", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20395", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Makarewicz:2005:EGD, author = "J. Makarewicz and V. N. Glushkov", title = "Efficient generation of distributed spherical {Gaussian} basis sets for molecules", journal = j-IJQC, volume = "102", number = "4", pages = "353--367", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20397", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Dec 2004", } @Article{Sen:2005:IQM, author = "Kakali Sen and Samita Basu and Dhananjay Bhattacharyya", title = "Ab initio {QM\slash MM} study of excited state electron transfer between pyrene and 4,4$^\prime $-bis(dimethylamino)-diphenylmethane with different solvent systems: {Role} of hydrogen bonding within solvent molecules", journal = j-IJQC, volume = "102", number = "4", pages = "368--378", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20417", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2004", } @Article{Carvalho:2005:PCA, author = "Ma{\'\i}ra A. Carvalho and Jo{\~a}o Bosco P. {Da Silva} and Marcelo Z. Hernandes", title = "Principal component analysis of the effects of wavefunction modification on the electrostatic potential of indole", journal = j-IJQC, volume = "102", number = "4", pages = "379--386", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20380", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2004", } @Article{Griffin:2005:SBG, author = "L. L. Griffin and Jian Wu and D. J. Klein and T. G. Schmalz and L. Bytautas", title = "Scaling behavior of ground-state energy cluster expansion for linear polyenes", journal = j-IJQC, volume = "102", number = "4", pages = "387--397", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20300", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Dec 2004", } @Article{Liu:2005:TSU, author = "Min-Hsien Liu and Cheng Chen and Yaw-Shun Hong", title = "Theoretical study of the unimolecular decomposition mechanisms of energetic {TNAD} and {TNAZ} explosives", journal = j-IJQC, volume = "102", number = "4", pages = "398--408", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20284", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Oct 2004", } @Article{Stevens:2005:IES, author = "F. Stevens and H. Vrielinck and F. Callens and E. Pauwels and V. {Van Speybroeck} and M. Waroquier", title = "Ab initio {EPR} study of {S} and {Se} defects in alkali halides", journal = j-IJQC, volume = "102", number = "4", pages = "409--414", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20389", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2004", } @Article{Liu:2005:SMC, author = "Yufang Liu and Heng Ma and Houju Xu and Jinfeng Sun and Keli Han", title = "Study of the molecular configuration and the dipole moment in fluorinated liquid crystals", journal = j-IJQC, volume = "102", number = "4", pages = "415--421", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20392", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2004", } @Article{Szekeres:2005:BBP, author = "Zs. Szekeres and F. Bog{\'a}r and J. Ladik", title = "{B3LYP}, {BLYP} and {PBE DFT} band structures of the nucleotide base stacks", journal = j-IJQC, volume = "102", number = "4", pages = "422--426", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20394", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2004", } @Article{Selvarengan:2005:SMI, author = "P. Selvarengan and P. Kolandaivel", title = "Study of metal ions {(Na$^+$, K$^+$)} interaction with different conformations of glycine molecule", journal = j-IJQC, volume = "102", number = "4", pages = "427--434", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20413", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2004", } @Article{Kushwaha:2005:BSO, author = "P. S. Kushwaha and P. C. Mishra", title = "Binding of singlet oxygen with a stacked guanine dimer", journal = j-IJQC, volume = "102", number = "4", pages = "435--442", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20414", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2004", } @Article{Rincon:2005:MBE, author = "Luis Rinc{\'o}n and Rafael Almeida and David Garc{\'\i}a Aldea", title = "Many-body energy decomposition analysis of cooperativity in hydrogen fluoride clusters", journal = j-IJQC, volume = "102", number = "4", pages = "443--453", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20401", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2004", } @Article{VanCauter:2005:CSK, author = "K. {Van Cauter} and K. Hemelsoet and V. {Van Speybroeck} and M. F. Reyniers and M. Waroquier", title = "Comparative study of kinetics and reactivity indices of free radical polymerization reactions", journal = j-IJQC, volume = "102", number = "4", pages = "454--460", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20388", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2004", } @Article{Dong:2005:DFS, author = "Xiu-Li Dong and Zheng-Yu Zhou and Lai-Jin Tian and Gang Zhao", title = "Density functional study of {HO(H$_2$O)$_n$} $ (n = {\rm 1 - - 3})$ clusters", journal = j-IJQC, volume = "102", number = "4", pages = "461--469", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20415", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2004", } @Article{Anonymous:2005:A, author = "Anonymous", title = "Announcements", journal = j-IJQC, volume = "102", number = "4", pages = "470--470", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20568", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2005", } @Article{Ohrn:2005:MJP, author = "N. Yngve {\"O}hrn and John R. Sabin", title = "In memory of {John A}. {Pople} (1925--2004)", journal = j-IJQC, volume = "102", number = "5", pages = "471--472", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20445", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2005", } @Article{Zheng:2005:DIW, author = "Xuehe Zheng and Dmitry M. Medvedev and Alexei A. Stuchebrukhov", title = "Does internal water influence electron tunneling in proteins? {Example} of cytochrome c oxidase", journal = j-IJQC, volume = "102", number = "5", pages = "473--479", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20375", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Price:2005:CPR, author = "Harry L. Price", title = "Correlating the positional reactivity of a masked electrophilic center to the topology of the electron density", journal = j-IJQC, volume = "102", number = "5", pages = "480--488", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20435", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Catalan:2005:MSP, author = "J. Catal{\'a}n", title = "On the molecular structure that produces the phosphorescence of 7-azaindole", journal = j-IJQC, volume = "102", number = "5", pages = "489--497", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20434", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2004", } @Article{Fuentealba:2005:EPS, author = "Patricio Fuentealba and Luis Padilla-Campos", title = "Electronic properties of small bimetallic {Li$_n$Cu$_m$} $ (n, m \leq 4)$ clusters. {A} comparison with {Li$_n$} and {Cu$_n$} clusters", journal = j-IJQC, volume = "102", number = "5", pages = "498--505", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20459", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Mebel:2005:PES, author = "A. M. Mebel and T. S. Zyubina and Y. A. Dyakov and A. D. Bandrauk and S. H. Lin", title = "Potential energy surfaces in {Coulomb} explosion of polyatomic molecules: {Benzene} and cyclohexane trications and acetylene dication", journal = j-IJQC, volume = "102", number = "5", pages = "506--519", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20436", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Kallrot:2005:TSS, author = "Niklas K{\"a}llrot and Kristina Nilsson and Torben Rasmussen and Ulf Ryde", title = "Theoretical study of structure of catalytic copper site in nitrite reductase", journal = j-IJQC, volume = "102", number = "5", pages = "520--541", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20386", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Nov 2004", } @Article{DeOliveira:2005:MDS, author = "C{\'e}sar Augusto Fernandes {De Oliveira} and Cristiano Ruch Werneck Guimar{\~a}es and Heloisa {De Mello} and Aurea Echevarria and Ricardo Bicca {De Alencastro}", title = "A molecular dynamics study on liquid 1-octanol. {Part} 3. {Evaluating} octanol\slash water partition coefficients of novel thrombin inhibitors via free-energy perturbations", journal = j-IJQC, volume = "102", number = "5", pages = "542--553", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20485", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jan 2005", } @Article{Fileti:2005:INS, author = "Eudes E. Fileti and Sylvio Canuto", title = "Ab initio {NMR} study of the isomeric hydrogen-bonded methanol--water complexes", journal = j-IJQC, volume = "102", number = "5", pages = "554--564", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20437", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Day:2005:PGM, author = "Mary Beth Day and Karl N. Kirschner and George C. Shields", title = "{Pople}'s {Gaussian-3} model chemistry applied to an investigation of {(H$_2$O)$_8$} water clusters", journal = j-IJQC, volume = "102", number = "5", pages = "565--572", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20371", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Nov 2004", } @Article{Maitra:2005:MFP, author = "Neepa T. Maitra", title = "Memory formulas for perturbations in time-dependent density functional theory", journal = j-IJQC, volume = "102", number = "5", pages = "573--581", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20465", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2005", } @Article{Luzanov:2005:ICD, author = "A. V. Luzanov and O. V. Prezhdo", title = "Irreducible charge density matrices for analysis of many-electron wave functions", journal = j-IJQC, volume = "102", number = "5", pages = "582--601", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20438", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Nesbet:2005:UHF, author = "R. K. Nesbet", title = "Unrestricted {Hartree--Fock} then and now", journal = j-IJQC, volume = "102", number = "5", pages = "602--605", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20370", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2004", } @Article{Fuks:2005:BCV, author = "D. Fuks and A. Strutz and A. Kiv", title = "Bonding of {Cr} and {V} in {FeAl B2} phase", journal = j-IJQC, volume = "102", number = "5", pages = "606--611", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20439", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Jensen:2005:RIT, author = "L. Jensen and Piet Th. {Van Duijnen}", title = "Refractive index and third-order nonlinear susceptibility of {C$_{60}$} in the condensed phase calculated with the discrete solvent reaction field model", journal = j-IJQC, volume = "102", number = "5", pages = "612--619", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20440", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Alcoba:2005:CEI, author = "D. R. Alcoba and F. J. Casquero and L. M. Tel and E. P{\'e}rez-Romero and C. Valdemoro", title = "Convergence enhancement in the iterative solution of the second-order contracted {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "102", number = "5", pages = "620--628", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20441", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Alcoba:2005:SSP, author = "D. R. Alcoba and C. Valdemoro", title = "Spin structure and properties of the correlation matrices corresponding to pure spin states: {Controlling} the {$S$}-representability of these matrices", journal = j-IJQC, volume = "102", number = "5", pages = "629--644", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20487", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Alcoba:2006:ESS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Feb 2005", } @Article{Petrov:2005:CSD, author = "Anton S. Petrov and Joni Funseth-Smotzer and George R. Pack", title = "Computational study of dimethyl phosphate anion and its complexes with water, magnesium, and calcium", journal = j-IJQC, volume = "102", number = "5", pages = "645--655", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20442", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Lau:2005:TSV, author = "Kah Chun Lau and Mrinalini Deshpande and Ravindra Pandey", title = "A theoretical study of vibrational properties of neutral and cationic {B$_{12}$} clusters", journal = j-IJQC, volume = "102", number = "5", pages = "656--664", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20464", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jan 2005", } @Article{Nishikawa:2005:LCP, author = "K. Nishikawa and T. Ito and K. Sugimori and Y. Ohta and H. Nagao", title = "Laser control of proton motion in porphyrin derivative", journal = j-IJQC, volume = "102", number = "5", pages = "665--672", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20443", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Hart:2005:MEM, author = "James R. Hart and Ajit J. Thakkar", title = "Moments of the electron momentum density: {Requirements} for ab initio and density functional theory calculations", journal = j-IJQC, volume = "102", number = "5", pages = "673--683", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20444", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Sottile:2005:TMS, author = "Francesco Sottile and Fabien Bruneval and A. G. Marinopoulos and L. K. Dash and Silvana Botti and Valerio Olevano and Nathalie Vast and Angel Rubio and Lucia Reining", title = "{TDDFT} from molecules to solids: {The} role of long-range interactions", journal = j-IJQC, volume = "102", number = "5", pages = "684--701", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20486", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2005", } @Article{Nakano:2005:HDA, author = "Masayoshi Nakano and Ryohei Kishi and Tomoshige Nitta and Beno{\^\i}t Champagne and Edith Botek and Kizashi Yamaguchi", title = "Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of $ \pi $-conjugated oligomers by intermolecular interaction", journal = j-IJQC, volume = "102", number = "5", pages = "702--710", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20378", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Seminario:2005:IAE, author = "Jorge M. Seminario and Liuming Yan", title = "Ab initio analysis of electron currents in thioalkanes", journal = j-IJQC, volume = "102", number = "5", pages = "711--723", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20384", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Wang:2005:TSC, author = "Yixuan Wang and Perla B. Balbuena", title = "Theoretical studies on cosolvation of {Li} ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates", journal = j-IJQC, volume = "102", number = "5", pages = "724--733", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20466", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Malde:2005:GTS, author = "Alpeshkumar Malde and Santosh Khedkar and Evans Coutinho and Anil Saran", title = "Geometry, transition states, and vibrational spectra of boron isostere of {N}-methylacetamide by ab initio calculations", journal = j-IJQC, volume = "102", number = "5", pages = "734--742", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20446", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Birkenheuer:2005:MDA, author = "Uwe Birkenheuer and Aleksei B. Gordienko and Vladimir A. Nasluzov and Monika K. Fuchs-Rohr and Notker R{\"o}sch", title = "Model density approach to the {Kohn--Sham} problem: {Efficient} extension of the density fitting technique", journal = j-IJQC, volume = "102", number = "5", pages = "743--761", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20447", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Teberekidis:2005:GSB, author = "Vasilios I. Teberekidis and Ioannis S. K. Kerkines and Constantinos A. Tsipis and Petr {\v{C}}{\'a}rsky and Aristides Mavridis", title = "Ground states of {BeC} and {MgC}: {A} comparative multireference {Brillouin--Wigner} coupled cluster and configuration interaction study", journal = j-IJQC, volume = "102", number = "5", pages = "762--774", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20379", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Nov 2004", } @Article{Alexeev:2005:AHF, author = "Yuri Alexeev and Theresa L. Windus and Chang-Guo Zhan and David A. Dixon", title = "Accurate heats of formation and acidities for {H$_3$PO$_4$}, {H$_2$SO$_4$}, and {H$_2$CO$_3$} from ab initio electronic structure calculations", journal = j-IJQC, volume = "102", number = "5", pages = "775--784", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20359", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Alexeev:2005:YAT}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2004", } @Article{Korchowiec:2005:EMC, author = "Jacek Korchowiec and Feng Long Gu and Akira Imamura and Bernard Kirtman and Yuriko Aoki", title = "Elongation method with cutoff technique for linear {SCF} scaling", journal = j-IJQC, volume = "102", number = "5", pages = "785--794", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Wang:2005:ISD, author = "Haiyan Wang and Jan Szczepanski and Philip Brucat and Martin Vala", title = "Infrared spectra and dissociation pathways of the linear carbon--sulfur clusters {C$_n$S} and {SC$_n$S} $ (n l e q 29)$: {Theoretical} calculations", journal = j-IJQC, volume = "102", number = "5", pages = "795--805", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20422", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Dec 2004", } @Article{Wang:2005:VAS, author = "Haiyan Wang and Jan Szczepanski and Andrew Cooke and Philip Brucat and Martin Vala", title = "Vibrational absorption spectra of {C$_n$S} $ (n = 2, 6)$ and {C$_n$S$_2$} $ (n = 7, 9, 11, 13, 15)$ linear carbon--sulfur clusters", journal = j-IJQC, volume = "102", number = "5", pages = "806--819", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20383", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Dec 2004", } @Article{Quintanar:2005:ACR, author = "Carlos Quintanar and Reyna Caballero and V. M. Casta{\~n}o", title = "Adsorption of {CO} on the rumpled {MgO(100)}, {MgO(100):Ni}, and {MgO(100):Cr} surfaces: {A} density functional approach", journal = j-IJQC, volume = "102", number = "5", pages = "820--828", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20462", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Goodman:2005:EAP, author = "Lionel Goodman and Ronald R. Sauers", title = "Ethyl anion preferred conformation", journal = j-IJQC, volume = "102", number = "5", pages = "829--837", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20398", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Dec 2004", } @Article{Sawicka:2005:LEE, author = "Agnieszka Sawicka and Joanna Berdys-Kocha{\'n}ska and Piotr Skurski and Jack Simons", title = "Low-energy (0.1 {eV}) electron attachment {S\bond{}S} bond cleavage assisted by {Coulomb} stabilization", journal = j-IJQC, volume = "102", number = "5", pages = "838--846", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20449", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2005", } @Article{Broo:2005:TIM, author = "Anders Broo", title = "Theoretical investigation of the mechanism of the intermolecular proton transfer in carbanion [1.1]ferrocenophane", journal = j-IJQC, volume = "102", number = "5", pages = "847--857", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20456", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Lin:2005:DSS, author = "Jyh Shing Lin and Wen-Chi Chou", title = "{DFT} study of surface reactivity of {CX$_3$I (X = H and F)} with {CH$_2$I$_2$} to form {CH$_2$CX$_2$} on the {Ag(111)} surface", journal = j-IJQC, volume = "102", number = "5", pages = "858--865", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20450", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Boudreaux:2005:VVC, author = "Edward A. Boudreaux and Eric Baxter", title = "Valence and valence--core interactions in transition-metal diatomic molecules", journal = j-IJQC, volume = "102", number = "5", pages = "866--868", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20525", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jan 2005", } @Article{Hagelberg:2005:NEE, author = "Frank Hagelberg", title = "Nonadiabatic evolution of electronic states by electron nuclear dynamics theory", journal = j-IJQC, volume = "102", number = "5", pages = "869--879", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20505", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2005", } @Article{Squire:2005:CFS, author = "R. H. Squire", title = "Can the {Fulleride} superconducting model {(FSM)} be extended?", journal = j-IJQC, volume = "102", number = "5", pages = "880--887", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20473", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Tu:2005:QCS, author = "Yaoquan Tu and Aatto Laaksonen", title = "Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol", journal = j-IJQC, volume = "102", number = "5", pages = "888--896", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20451", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2005", } @Article{Cruz:2005:SAM, author = "S. A. Cruz and C. D{\'\i}az-Garc{\'\i}a and G. Covarrubias", title = "Statistical atomic models with complete neglect of differential overlap for the study of free and confined systems", journal = j-IJQC, volume = "102", number = "5", pages = "897--910", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20452", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Xue:2005:TPS, author = "Yongqiang Xue and Mark A. Ratner", title = "Theoretical principles of single-molecule electronics: {A} chemical and mesoscopic view", journal = j-IJQC, volume = "102", number = "5", pages = "911--924", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20484", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jan 2005", } @Article{Fleischhauer:2005:MNA, author = "J{\"o}rg Fleischhauer and Gerhard Raabe and Kenneth A. Klingensmith and Udo H{\"o}weler and Prabir K. Chatterjee and Klaus Hafner and Emanuel Vogel and Josef Michl", title = "{MCD} of non-aromatic cyclic $ \pi $-electron systems. {Part} 6: {Pentalenes} and heptalenes", journal = j-IJQC, volume = "102", number = "5", pages = "925--939", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20453", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Harris:2005:GET, author = "Frank E. Harris", title = "{Gegenbauer} expansions for three-electron integrals", journal = j-IJQC, volume = "102", number = "5", pages = "940--947", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20454", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Langhoff:2005:SPM, author = "P. W. Langhoff and C. L. Winstead", title = "Spectral properties of minimal-basis-set orbitals: {Implications} for molecular electronic continuum states", journal = j-IJQC, volume = "102", number = "5", pages = "948--955", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20455", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2005", } @Article{Menendez:2005:SEA, author = "J. M. Men{\'e}ndez and I. Mart{\'\i}n and A. M. Velasco", title = "The {Stark} effect in atomic {Rydberg} states through a quantum defect approach", journal = j-IJQC, volume = "102", number = "5", pages = "956--960", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20461", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2005", } @Article{Haas:2005:UER, author = "Yehuda Haas and Semyon Cogan and Shmuel Zilberg", title = "The use of elementary reaction coordinates in the search for conical intersections", journal = j-IJQC, volume = "102", number = "5", pages = "961--970", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20460", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2005", } @Article{Larin:2005:IXR, author = "A. V. Larin and D. N. Trubnikov and D. P. Vercauteren", title = "Improvement of {X}-ray diffraction geometries of water physisorbed in zeolites on the basis of periodic {Hartree--Fock} calculations", journal = j-IJQC, volume = "102", number = "5", pages = "971--979", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20463", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2005", } @Article{Lin:2005:PIC, author = "Xi Lin and Ju Li and Elisabeth Smela and Sidney Yip", title = "Polaron-induced conformation change in single polypyrrole chain: {An} intrinsic actuation mechanism", journal = j-IJQC, volume = "102", number = "5", pages = "980--985", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20433", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2005", } @Article{Hassan:2005:QCC, author = "Sergio A. Hassan and Ernest L. Mehler", title = "From quantum chemistry and the classical theory of polar liquids to continuum approximations in molecular mechanics calculations", journal = j-IJQC, volume = "102", number = "5", pages = "986--1001", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20526", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2005", } @Article{Kumar:2005:DFS, author = "Anil Kumar and P. C. Mishra and C. S. Verma and V. Renugopalakrishnan", title = "Density functional study of the heme moiety of cytochrome c", journal = j-IJQC, volume = "102", number = "5", pages = "1002--1009", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20483", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jan 2005", } @Article{Lindgren:2005:CAK, author = "I. Lindgren and S. Salomonson and F. M{\"o}ller", title = "Construction of accurate {Kohn--Sham} potentials for the lowest states of the helium atom: {Accurate} test of the ionization-potential theorem", journal = j-IJQC, volume = "102", number = "5", pages = "1010--1017", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20530", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2005", } @Article{Sandalov:2005:TSC, author = "I. Sandalov and U. Lundin and O. Eriksson", title = "Theory of strongly correlated electron systems. {I}. {Intersite Coulomb} interaction and the approximation of renormalized fermions in total energy calculations", journal = j-IJQC, volume = "102", number = "6", pages = "1019--1045", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20210", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Lundin:2005:TSC, author = "U. Lundin and I. Sandalov and O. Eriksson", title = "Theory of strongly correlated electron systems. {II}. {Including} correlation effects into electronic structure calculations", journal = j-IJQC, volume = "102", number = "6", pages = "1046--1055", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20211", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2005", } @Article{Perez:2005:EBI, author = "J. E. P{\'e}rez and J. C. Cesco and O. E. Taurian and F. S. Ortiz and A. E. Rosso and C. C. Denner and G. O. Giubergia", title = "Evaluation of bielectronic integrals for 1s {Slater} orbitals by using averages", journal = j-IJQC, volume = "102", number = "6", pages = "1056--1060", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20399", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Dec 2004", } @Article{Sil:2005:EDPa, author = "A. N. Sil and P. K. Mukherjee", title = "Effect of {Debye} plasma on the doubly excited states of highly stripped ions", journal = j-IJQC, volume = "102", number = "6", pages = "1061--1068", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20423", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Kolev:2005:DES, author = "Tsonko M. Kolev and Evelina A. Velcheva and Bistra A. Stamboliyska and Michael Spiteller", title = "{DFT} and experimental studies of the structure and vibrational spectra of curcumin", journal = j-IJQC, volume = "102", number = "6", pages = "1069--1079", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20469", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jan 2005", } @Article{Ye:2005:ISI, author = "Song Ye and Chaojie Wang", title = "Ab initio study of the insertion reactions of {Sc$^+$ ($^1$D) with HF, HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$, CH$_4$, and SiH$_4$}", journal = j-IJQC, volume = "102", number = "6", pages = "1080--1086", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20405", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Harrison:2005:QMA, author = "James F. Harrison and Daniel B. Lawson", title = "Quadrupole moments of the alkali dimers, {Li$_2$}, {Na$_2$}, and {K$_2$}", journal = j-IJQC, volume = "102", number = "6", pages = "1087--1091", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20400", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Bertin:2005:HHI, author = "V. Bertin and A. Cruz and G. {Del Angel} and M. Castro and E. Poulain", title = "The {H} and {H$_2$} interaction with {Pd$_3$Cu}, {Pd$_4$}, and {Cu$_4$} fcc (111) clusters: {A DFT} comparative study", journal = j-IJQC, volume = "102", number = "6", pages = "1092--1105", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20426", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2005", } @Article{Tan:2005:IHB, author = "Hongwei Tan and Wenwen Qu and Guangju Chen", title = "Influence of hydrogen bonds between sidechains and cooperativity on self-assembly of the cyclopeptides", journal = j-IJQC, volume = "102", number = "6", pages = "1106--1115", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20458", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jan 2005", } @Article{Mesquita:2005:LSQ, author = "Marcus V. Mesquita and {\'A}urea R. Vasconcellos and Roberto Luzzi and Sergio Mascarenhas", title = "Large-scale quantum effects in biological systems", journal = j-IJQC, volume = "102", number = "6", pages = "1116--1130", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20424", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jan 2005", } @Article{Silva:2005:CAD, author = "Carlos H. T. P. Silva and Andreia M. Leopoldino and Eloiza H. T. Silva and V. A. A. Espinoza and C. A. Taft", title = "Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy", journal = j-IJQC, volume = "102", number = "6", pages = "1131--1135", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20470", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2005", } @Article{Yamada:2005:ETI, author = "Mitsuru Yamada", title = "Erratum: {Trial introduction of a complex potential function for perturbation that causes quantum mechanical transition in a one-dimensional harmonic oscillator, Mitsuru Yamada, International Journal of Quantum Chemistry (2004) 99(3) 127--141}", journal = j-IJQC, volume = "102", number = "6", pages = "1136--1138", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20573", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Yamada:2004:TIC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Davidson:2005:SPA, author = "Ernest R. Davidson and Aurora E. Clark", title = "Spin polarization and annihilation for radicals and diradicals", journal = j-IJQC, volume = "103", number = "1", pages = "1--9", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20478", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jan 2005", } @Article{Stanek:2005:WFR, author = "Jerzy Stanek and Jerzy Konarski", title = "{Wigner} function of the rotating {Morse} oscillator", journal = j-IJQC, volume = "103", number = "1", pages = "10--18", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20427", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2005", } @Article{Bandyopadhyay:2005:LPT, author = "S. K. Bandyopadhyay and K. Bhattacharyya", title = "Logarithmic perturbation theory for a spiked oscillator and sum rules", journal = j-IJQC, volume = "103", number = "1", pages = "19--24", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20472", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2005", } @Article{Mora:2005:ABM, author = "M. Mora and M. E. Castro and A. Ni{\~n}o and F. J. Melendez and C. Mu{\~n}oz-Caro", title = "Analysis of {B3LYP} and {MP2} conformational population distributions in {\em trans\/}-nicotine, acetylcholine, and {ABT-594}", journal = j-IJQC, volume = "103", number = "1", pages = "25--33", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20475", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2005", } @Article{Mendizabal:2005:TSE, author = "Fernando Mendizabal and Claudio Olea-Azar", title = "Theoretical study of the electronic spectrum of binuclear {gold(I)} complexes", journal = j-IJQC, volume = "103", number = "1", pages = "34--44", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20477", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Mar 2005", } @Article{Yamamoto:2005:CES, author = "Shigeyoshi Yamamoto and Hiroshi Tatewaki and Geerd H. F. Diercksen", title = "Characterization of the excited states of ethylene by {MRCI}", journal = j-IJQC, volume = "103", number = "1", pages = "45--53", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20468", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jan 2005", } @Article{Yang:2005:SSA, author = "Y. J. Yang and Z. M. Su", title = "Structure, stability, and aromaticity of {M\bond{}SubPc (M $=$ B, Al, and Ga)}: Computational study", journal = j-IJQC, volume = "103", number = "1", pages = "54--59", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20479", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2005", } @Article{Chen:2005:TSP, author = "Yishan Chen and Yanxia Wang and Song Ye", title = "Theoretical study of the photochemical reaction mechanism of bicyclo[4.1.0]hept-2-ene upon direct photolysis", journal = j-IJQC, volume = "103", number = "1", pages = "60--72", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20289", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2005", } @Article{Yamaki:2005:DHM, author = "Daisuke Yamaki and Koji Yasuda and Kizashi Yamaguchi", title = "Determination of the {Hubbard} model parameters by using the unrestricted {Hartree--Fock} solutions, and improvement of their energies", journal = j-IJQC, volume = "103", number = "1", pages = "73--81", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20425", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2005", } @Article{Codorniu-Hernandez:2005:EAA, author = "Edelsys Codorniu-Hern{\'a}ndez and Ariel Mesa-Ibirico and Richel Hern{\'a}ndez-Santiesteban and Luis A. Montero-Cabrera and Francisco Mart{\'\i}nez-Luzardo and Jorge L. Santana-Romero and Tobias Borrmann and Wolf-D. Stohrer", title = "Essential amino acids interacting with flavonoids: {A} theoretical approach", journal = j-IJQC, volume = "103", number = "1", pages = "82--104", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20391", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2005", } @Article{Gong:2005:DFT, author = "Xiaoli Gong and Zhengyu Zhou and Dongmei Du and Xiuli Dong and Shuzhen Liu", title = "Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of serine with water", journal = j-IJQC, volume = "103", number = "1", pages = "105--117", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20471", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2005", } @Article{Alexander:2005:ESC, author = "S. A. Alexander and R. L. Coldwell", title = "Erratum: {Spectroscopic constants of H$_2$ using Monte Carlo methods, S. A. Alexander and R. L. Coldwell, International Journal of Quantum Chemistry (2004) {{\bf 100}}(6) 851--857}", journal = j-IJQC, volume = "103", number = "1", pages = "118--118", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20606", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Alexander:2004:SCH}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Mar 2005", } @Article{Dehestani:2005:EDR, author = "M. Dehestani and R. Islampour", title = "Effects of distortion--rotation of potential energy surfaces on absorption and resonance {Raman} cross sections of {\em trans\/}-stilbene molecule", journal = j-IJQC, volume = "103", number = "2", pages = "119--126", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20497", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Feb 2005", } @Article{Anandan:2005:MSC, author = "K. Anandan and P. Kolandaivel and R. Kumaresan", title = "Molecular structural conformations and hydration of internally hydrogen-bonded salicylic acid: {Ab} initio and {DFT} studies", journal = j-IJQC, volume = "103", number = "2", pages = "127--139", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20467", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Feb 2005", } @Article{Mandal:2005:GTP, author = "Bholanath Mandal", title = "Graph theoretical procedure for obtaining analytical expressions of eigenspectra of linear chains and cycles with alternant vertex weights and same edge weight: {Application} to some complicated graphs", journal = j-IJQC, volume = "103", number = "2", pages = "140--148", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20503", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Feb 2005", } @Article{Liu:2005:NMB, author = "Xue-Shen Liu and Pei-Zhu Ding", title = "Numerical method based on {Magnus} expansion and a new shooting method for eigenvalues of {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "103", number = "2", pages = "149--156", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20496", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Feb 2005", } @Article{Li:2005:LRTa, author = "Rui Yan Li and Zhi Ru Li and Di Wu and Xi Yun Hao and Ru Jiao Li and Chia Chung Sun", title = "Long-range $ \pi $-type hydrogen bond in dimers {CH$_2$HF}, {CH$_2$OH$_2$O}, and {CH$_2$ONH$_3$}", journal = j-IJQC, volume = "103", number = "2", pages = "157--166", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20481", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Feb 2005", } @Article{Liu:2005:TSTb, author = "Feng-Ling Liu and Ling Peng and Jian-Xia Zhao and Shou-Qing Wang", title = "Theoretical study of two {C$_{50}$H$_{40}$} isomers with three dodecahedrane cages sharing two pentagons", journal = j-IJQC, volume = "103", number = "2", pages = "167--175", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20499", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Feb 2005", } @Article{Gunaydin:2005:MFR, author = "Hakan G{\"u}naydin and Seyhan Salman and Nurcan {\c{S}}enyurt T{\"u}z{\"u}n and Duygu Avci and V{\'\i}ktorya Av{\'\i}yente", title = "Modeling the free radical polymerization of acrylates", journal = j-IJQC, volume = "103", number = "2", pages = "176--189", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20480", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Feb 2005", } @Article{Yang:2005:EME, author = "Xiaohua Yang and Haiquan Hu and Zhida Chen", title = "Effect of magnetic exchange, double exchange, vibronic coupling, and asymmetry on magnetic properties in d$^2$ -- d$^3$ mixed-valence dimers", journal = j-IJQC, volume = "103", number = "2", pages = "190--197", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20494", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Feb 2005", } @Article{Chen:2005:TSR, author = "Shyh-Jong Chen and Cheng Chen and Yaw-Shun Hong", title = "Theoretical study of reaction channels for the weakly bound complex systems created with {HF}, {CO$_2$}, and various amines", journal = j-IJQC, volume = "103", number = "2", pages = "198--214", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20502", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Feb 2005", } @Article{Verwoerd:2005:NOC, author = "W. S. Verwoerd", title = "Nonlinear optical constants of polymers from molecular hyperpolarizabilities of donor--acceptor molecules", journal = j-IJQC, volume = "103", number = "2", pages = "215--225", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20498", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Feb 2005", } @Article{Jacquemin:2005:LPB, author = "Denis Jacquemin and Miroslav Medved' and Eric A. Perp{\`e}te", title = "Linear phosphorus--boron chains: model system with huge electronic first hyperpolarizability", journal = j-IJQC, volume = "103", number = "2", pages = "226--234", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20501", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Feb 2005", } @Article{Anonymous:2005:OJM, author = "Anonymous", title = "Obituary: {Jhon Mu-Shik}", journal = j-IJQC, volume = "103", number = "2", pages = "235--235", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20623", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Mar 2005", remark = "Translation of obituary appearing in the September Korean Academy of Science and Technology newsletter, vol 9, page 6, (2004).", } @Article{Srivastava:2005:ASB, author = "H. K. Srivastava and F. A. Pasha and P. P. Singh", title = "Atomic softness-based {QSAR} study of testosterone", journal = j-IJQC, volume = "103", number = "3", pages = "237--245", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20506", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Zhang:2005:FQM, author = "Da W. Zhang and John Z. H. Zhang", title = "Full quantum mechanical study of binding of {HIV-1} protease drugs", journal = j-IJQC, volume = "103", number = "3", pages = "246--257", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20488", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Mondal:2005:PDC, author = "Chandan Kumar Mondal", title = "Photodetachment dynamics from closed-shell anions in the presence of a bichromatic field", journal = j-IJQC, volume = "103", number = "3", pages = "258--266", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20493", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Aquino:2005:AEE, author = "N. Aquino and G. Campoy and A. Flores-Riveros", title = "Accurate energy eigenvalues and eigenfunctions for the two-dimensional confined hydrogen atom", journal = j-IJQC, volume = "103", number = "3", pages = "267--277", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20508", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Vigo-Aguiar:2005:RMM, author = "Jes{\'u}s Vigo-Aguiar and T. E. Simos", title = "Review of multistep methods for the numerical solution of the radial {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "103", number = "3", pages = "278--290", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20495", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Guo:2005:FPI, author = "Ling Guo and Hai-Shun Wu and Zhi-Hao Jin", title = "First-principles investigation of structure and stability of {Al$_n$N$_m$} clusters", journal = j-IJQC, volume = "103", number = "3", pages = "291--298", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20489", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Li:2005:LRTb, author = "Ruiyan Li and Zhiru Li and Di Wu and Xiyun Hao and Rujiao Li and Chiachung Sun", title = "Long-range $ \pi $-type hydrogen bond in the dimers {CH$_2$O HF}, {CH$_2$OH$_2$O}, and {CH$_2$ONH$_3$}", journal = j-IJQC, volume = "103", number = "3", pages = "299--307", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20507", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Buck:2005:DMP, author = "Henk Buck", title = "Different models for phosphate anion shielding in {DNA} duplexes: {An} elaboration with ab initio and molecular mechanics calculations", journal = j-IJQC, volume = "103", number = "3", pages = "308--313", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20504", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Feb 2005", } @Article{Sahu:2005:MBI, author = "Prabhat K. Sahu and Shyi-Long Lee", title = "Many-body interactions of carbon monoxide cyclic oligomers: {A} computational study", journal = j-IJQC, volume = "103", number = "3", pages = "314--321", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20474", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Nirmala:2005:DFS, author = "V. Nirmala and P. Kolandaivel", title = "Density functional studies on hydrogen-bonded clusters of hydrogen halides and the interaction on halide anions", journal = j-IJQC, volume = "103", number = "3", pages = "322--331", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20490", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Hilal:2005:TIP, author = "Rifaat Hilal and Ahmed A. Abdel Khalek and Shabaan A. K. Elroby", title = "Theoretical investigation of the proton affinities of benzazoles in the gas phase and in solution", journal = j-IJQC, volume = "103", number = "3", pages = "332--343", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20482", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Feb 2005", } @Article{Cao:2005:ECR, author = "Zexing Cao and Zhaohui Zhou and Huilin Wan and Qianer Zhang", title = "Enzymatic and catalytic reduction of dinitrogen to ammonia: {Density} functional theory characterization of alternative molybdenum active sites", journal = j-IJQC, volume = "103", number = "3", pages = "344--353", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20492", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Rignanese:2005:ETO, author = "G.-M. Rignanese and X. Rocquefelte and X. Gonze and Alfredo Pasquarello", title = "Erratum: {Titanium oxides and silicates as high-$ \kappa $ dielectrics: A first-principles investigation by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello}", journal = j-IJQC, volume = "103", number = "3", pages = "354--354", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20643", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Rignanese:2005:TOS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2005", } @Article{Lin:2005:TSG, author = "Wen-Hsin Lin and Chih-Chiang Tu and Shyi-Long Lee", title = "Theoretical studies of growth mechanism of small fullerene cage {C$_24$ (D$_{6d}$)$^+$}", journal = j-IJQC, volume = "103", number = "4", pages = "355--368", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20476", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Feb 2005", } @Article{Chaos-Cador:2005:TDH, author = "L. Chaos-Cador and E. Ley-Koo", title = "Two-dimensional hydrogen atom confined in circles, angles, and circular sectors", journal = j-IJQC, volume = "103", number = "4", pages = "369--387", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20540", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2005", } @Article{Saha:2005:ETM, author = "Aparna Saha and Pranab Sarkar", title = "Effects of thermal modulation on tunneling through a fluctuating barrier in presence of bichromatic electromagnetic field", journal = j-IJQC, volume = "103", number = "4", pages = "388--393", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20516", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Palafox:2005:SFP, author = "M. Alcolea Palafox and M. Gill and N. J. Nunez and V. K. Rastogi and Lalit Mittal and Rekha Sharma", title = "Scaling factors for the prediction of vibrational spectra. {II}. {The} aniline molecule and several derivatives", journal = j-IJQC, volume = "103", number = "4", pages = "394--421", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20416", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2005", } @Article{Zhang:2005:TPE, author = "Jian-Guo Zhang and Qian Shu Li and Shao-Wen Zhang", title = "Triplet potential energy surface for {BH$_2$N}: {A DFT} study", journal = j-IJQC, volume = "103", number = "4", pages = "422--431", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20531", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Shalabi:2005:TSL, author = "A. S. Shalabi and M. A. Kamel and H. Y. Ammar", title = "Theoretical study of laser light generation and color image formation: {F$_{A1}$:Cs$^+$} and {F$_{A2}$:Li$^+$} centers at the low coordination (100) and (110) surfaces of {AgCl} and {AgBr}", journal = j-IJQC, volume = "103", number = "4", pages = "432--448", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20515", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2005", } @Article{Hilal:2005:DIS, author = "Rifaat Hilal and Shabaan A. K. Elroby", title = "{DFT} investigation of sites of protonation of antitumor of 2-(4-aminophenyl)benzazoles in the gas phase and in solution", journal = j-IJQC, volume = "103", number = "4", pages = "449--459", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20500", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Evangelista-Lara:2005:TEN, author = "Aurelio Evangelista-Lara and Patricia Guadarrama", title = "Theoretical evaluation of the nanocarrier properties of two families of functionalized dendrimers", journal = j-IJQC, volume = "103", number = "4", pages = "460--470", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20517", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Brandas:2005:PPX, author = "Erkki Brandas and Rog{\'e}rio Custodio and Sylvio Canuto", title = "Preface proceedings of the {XII Brazilian Symposium} of {Theoretical Chemistry}", journal = j-IJQC, volume = "103", number = "5", pages = "471--471", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20552", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Anonymous:2005:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "103", number = "5", pages = "472--492", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20553", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2005", } @Article{deAndrade:2005:GAA, author = "M. D. de Andrade and K. C. Mundim and L. A. C. Malbouisson", title = "{GSA} algorithm applied to electronic structure: {Hartree--Fock--GSA} method", journal = j-IJQC, volume = "103", number = "5", pages = "493--499", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20580", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Apr 2005", } @Article{Lavor:2005:UIB, author = "Carlile C. Lavor and Thiago Messias Cardozo and Marco Antonio Chaer Nascimento", title = "Using an interval branch-and-bound algorithm in the {Hartree--Fock} method", journal = j-IJQC, volume = "103", number = "5", pages = "500--504", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20588", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Nascimento:2005:DHA, author = "D. L. Nascimento and A. L. A. Fonseca and O. Portilho", title = "Determination of the helium atom ground state through the {Hamilton--Jacobi} equation", journal = j-IJQC, volume = "103", number = "5", pages = "505--508", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20591", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Takahata:2005:EHS, author = "Yuji Takahata and Delano P. Chong", title = "Estimation of {Hammett} sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts", journal = j-IJQC, volume = "103", number = "5", pages = "509--515", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20533", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Orestes:2005:ELC, author = "E. Orestes and A. B. F. da Silva and K. Capelle", title = "Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential", journal = j-IJQC, volume = "103", number = "5", pages = "516--522", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20575", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2005", } @Article{DeMacedo:2005:NAG, author = "L. G. M. {De Macedo} and N. H. Morgon and R. L. A. Haiduke and R. C. Barbosa and A. B. F. {Da Silva}", title = "New adapted {Gaussian} basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate {Dirac--Fock} method", journal = j-IJQC, volume = "103", number = "5", pages = "523--528", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20555", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2005", } @Article{Haiduke:2005:RGB, author = "R. L. A. Haiduke and L. G. M. de Macedo and R. C. Barbosa and N. H. Morgon and A. B. F. da Silva", title = "Relativistic {Gaussian} basis sets obtained with a polynomial version of the generator coordinate {Dirac--Fock} method: {Ionization} energies of some closed-shell atomic systems", journal = j-IJQC, volume = "103", number = "5", pages = "529--536", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20587", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Vilela:2005:LMH, author = "Alessandra F. Albernaz Vilela and Ricardo Gargano and Geraldo {Magela e Silva}", title = "Linking model {Hamiltonians} to ab initio and semiempirical methods in descriptions of impurities in conjugated polymers", journal = j-IJQC, volume = "103", number = "5", pages = "537--542", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20590", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Guimaraes:2005:QCG, author = "Paulo Henrique Vales Guimar{\~a}es and Geraldo {Magela e Silva}", title = "Quantum-controlled {NOT} gate made of coupled polyacetylene chains", journal = j-IJQC, volume = "103", number = "5", pages = "543--549", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20586", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Castro:2005:TSK, author = "Elton A. S. Castro and Jo{\~a}o B. L. Martins", title = "Theoretical study of kaolinite", journal = j-IJQC, volume = "103", number = "5", pages = "550--556", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20547", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2005", } @Article{Zanella:2005:ESP, author = "Ivana Zanella and A. Fazzio and Ant{\^o}nio J. R. {Da Silva}", title = "Electronic and structural properties of {C$_{59}$Si} on the monohydride {Si(100)} surface", journal = j-IJQC, volume = "103", number = "5", pages = "557--561", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20528", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Feb 2005", } @Article{Matos:2005:ESA, author = "Maria Matos and Anivaldo X. Souza", title = "Electronic structure analysis of two crystalline phases of {Fe$_3$O$_2$BO$_3$}", journal = j-IJQC, volume = "103", number = "5", pages = "562--571", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20554", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Faustino:2005:TEL, author = "Wagner M. Faustino and Severino A. Junior and Larry C. Thompson and Gilberto F. {De S{\'a}} and Oscar L. Malta and Alfredo M. Simas", title = "Theoretical and experimental luminescence quantum yields of coordination compounds of trivalent europium", journal = j-IJQC, volume = "103", number = "5", pages = "572--579", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20582", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Camara:2005:RTP, author = "M. S. C. C{\^a}mara and M. F. C. Gurgel and S. R. Lazaro and T. M. Boschi and P. S. Pizani and E. R. Leite and A. Beltran and E. Longo", title = "Room temperature photoluminescence of the {Li$_2$ZnTi$_3$O$_8$} spinel: {Experimental} and theoretical study", journal = j-IJQC, volume = "103", number = "5", pages = "580--587", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20549", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2005", } @Article{Giro:2005:BGE, author = "R. Giro and M. J. Caldas and D. S. Galv{\~a}o", title = "Band gap engineering for poly($p$-phenylene) and poly($p$-phenylene vinylene) copolymers using the tight-binding approach", journal = j-IJQC, volume = "103", number = "5", pages = "588--596", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20551", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2005", } @Article{Guimaraes:2005:SPC, author = "Paulo Henrique Alves Guimar{\~a}es and Geraldo {Magela e Silva}", title = "Structural phases of coupled polyacetylene chains with impurities", journal = j-IJQC, volume = "103", number = "5", pages = "597--603", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20583", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2005", } @Article{deBrito:2005:DIB, author = "Alexandre Naves de Brito and Geraldo {Magela e Silva}", title = "Dynamic interaction between polarons and torsional vibrations in conjugated polymers", journal = j-IJQC, volume = "103", number = "5", pages = "604--609", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20592", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Cabral:2005:VSO, author = "B. J. Costa Cabral", title = "The vibrational structure of the {OH} radical in solid argon: {A} transfer-matrix path-integral approach", journal = j-IJQC, volume = "103", number = "5", pages = "610--616", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20589", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Marcal:2005:TIO, author = "Nei Mar{\c{c}}al and Bernardo Laks", title = "Theoretical investigation of optical properties in oligo(trans-1,2-di(2-thienyl) ethylene)", journal = j-IJQC, volume = "103", number = "5", pages = "617--624", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20556", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2005", } @Article{Machado:2005:LFH, author = "A. E. de A. Machado and A. A. S. da Gama", title = "Large first hyperpolarizabilities of substituted aniline oligomers", journal = j-IJQC, volume = "103", number = "5", pages = "625--631", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20557", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Vidal:2005:DIA, author = "Luciano N. Vidal and Pedro A. M. Vazquez", title = "Determination of ab initio absolute {Raman} excitation profiles using linear response theory", journal = j-IJQC, volume = "103", number = "5", pages = "632--648", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20565", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2005", } @Article{Roberto-Neto:2005:CCS, author = "Orlando Roberto-Neto and Subhas Chakravorty and Francisco B. C. Machado", title = "Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical", journal = j-IJQC, volume = "103", number = "5", pages = "649--653", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20534", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Rivelino:2005:TIH, author = "Roberto Rivelino and Sylvio Canuto", title = "Theoretical investigation of hydrogen bonding in lactonitrile--water complexes", journal = j-IJQC, volume = "103", number = "5", pages = "654--658", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20535", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Barreto:2005:TMB, author = "Patr{\'\i}cia R. P. Barreto and Alessandra F. A. Vilela and Ricardo Gargano", title = "Thermochemistry of molecules in the {B\slash F\slash H\slash N} system", journal = j-IJQC, volume = "103", number = "5", pages = "659--684", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20566", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Mar 2005", } @Article{Barreto:2005:TSR, author = "Patr{\'\i}cia R. P. Barreto and Alessandra F. A. Vilela and Ricardo Gargano", title = "Theoretical study of the reactions {BF$_3$} + {BX}, where {X} = {H} or {N}", journal = j-IJQC, volume = "103", number = "5", pages = "685--694", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20581", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2005", } @Article{Vilela:2005:QCD, author = "Alessandra F. A. Vilela and Ricardo Gargano and Patr{\'\i}cia R. P. Barreto", title = "Quasi-classical dynamical properties and reaction rate of the {Na} + {HF} system on two different potential energy surfaces", journal = j-IJQC, volume = "103", number = "5", pages = "695--702", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20564", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2005", } @Article{Sobrinho:2005:EAC, author = "A. M. C. Sobrinho and M.-T. Lee", title = "Elastic and absorption cross sections for electron--carbon monosulfide collisions", journal = j-IJQC, volume = "103", number = "5", pages = "703--710", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20574", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2005", } @Article{Maniero:2005:FCI, author = "Angelo M. Maniero and Paulo H. Acioli", title = "Full configuration interaction pseudopotential determination of the ground-state potential energy curves of {Li$_2$} and {LiH}", journal = j-IJQC, volume = "103", number = "5", pages = "711--717", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20593", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Troche:2005:CCP, author = "Karla S. Troche and Scheila F. Braga and Vitor R. Coluci and Douglas S. Galv{\~a}o", title = "Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors", journal = j-IJQC, volume = "103", number = "5", pages = "718--730", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20529", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Feb 2005", } @Article{Weber:2005:SQC, author = "K. C. Weber and K. M. Hon{\'o}rio and S. L. {Da Silva} and R. Mercadante and A. B. F. {da Silva}", title = "Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds", journal = j-IJQC, volume = "103", number = "5", pages = "731--737", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20527", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2005", } @Article{Rosselli:2005:QCS, author = "F. P. Rosselli and C. N. Albuquerque and A. B. F. da Silva", title = "Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity", journal = j-IJQC, volume = "103", number = "5", pages = "738--748", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20532", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Arantes:2005:RSR, author = "C. Arantes and M. T. {De Araujo} and A. G. Taranto and J. W. {De M.Carneiro}", title = "Relative stability of radicals derived from artemisinin: {A} semiempirical and {DFT} study", journal = j-IJQC, volume = "103", number = "5", pages = "749--762", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20548", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Mar 2005", } @Article{Carauta:2005:CVS, author = "Alexandre N. M. Carauta and Jos{\'e} Walkimar de M. Carneiro and Claudio A. T{\'e}llez Soto", title = "Conformational and vibrational study of di-n-propyl and di-i-propylphosphonates by {MM\slash QM} method", journal = j-IJQC, volume = "103", number = "5", pages = "763--774", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20546", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Teng:2005:LCD, author = "Y. L. Teng and Y. H. Kan and Z. M. Su and Y. Liao and L. K. Yan and Y. J. Yang and R. S. Wang", title = "Luminescent compounds diphenylboron analogs of {Alq$_3$} and its methyl substituents: {A} theoretical investigation of their electronic and spectroscopic properties", journal = j-IJQC, volume = "103", number = "6", pages = "775--780", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20491", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2005", } @Article{Karabiyik:2005:GFQ, author = "Hasan Karabiyik and Muh{\'\i}tt{\'\i}n Ayg{\"u}n", title = "Generalized formulation of quantum and classical crystallography using {Green}'s functions", journal = j-IJQC, volume = "103", number = "6", pages = "781--791", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20560", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Fessatidis:2005:CSA, author = "Vassilios Fessatidis and Jay D. Mancini and Samuel P. Bowen and William J. Massano", title = "A canonical sequence approach to the {$ E \otimes \epsilon $} {Jahn--Teller} effect", journal = j-IJQC, volume = "103", number = "6", pages = "792--797", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20538", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Mar 2005", } @Article{Mayer:2005:ADI, author = "I. Mayer and A. Hamza", title = "Atomic decomposition of identity: {General} formalism for population analysis and energy decomposition", journal = j-IJQC, volume = "103", number = "6", pages = "798--807", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20561", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Huang:2005:KEM, author = "Lulu Huang and Lou Massa and Jerome Karle", title = "Kernel energy method illustrated with peptides", journal = j-IJQC, volume = "103", number = "6", pages = "808--817", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20542", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Mar 2005", } @Article{Kryachko:2005:OPR, author = "Eugene S. Kryachko", title = "On the original proof by reductio ad absurdum of the {Hohenberg--Kohn} theorem for many-electron {Coulomb} systems", journal = j-IJQC, volume = "103", number = "6", pages = "818--823", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20539", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See comment \cite{Szczepanik:2007:COP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Fleischer:2005:DSA, author = "Avner Fleischer and Ashish Kumar Gupta and Nimrod Moiseyev", title = "Dynamical symmetry analysis of ionization and harmonic generation of atoms in bichromatic laser pulses", journal = j-IJQC, volume = "103", number = "6", pages = "824--840", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20541", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Bende:2005:BCG, author = "A. Bende and S. Suhai", title = "{BSSE}-corrected geometry and harmonic and anharmonic vibrational frequencies of formamide--water and formamide--formamide dimers", journal = j-IJQC, volume = "103", number = "6", pages = "841--853", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20536", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Kenney:2005:TMC, author = "John W. {Kenney III} and Jerry A. Boatz and Heidi A. Terrill Vosbein", title = "Theory of {Monte Carlo} simulations of the magnetic circular dichroism spectra of alkali metal\slash rare gas systems", journal = j-IJQC, volume = "103", number = "6", pages = "854--865", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20270", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Mar 2005", } @Article{Lau:2005:TSE, author = "Kah Chun Lau and Mrinalini Deshpande and Ranjit Pati and Ravindra Pandey", title = "A theoretical study of electronic and vibrational properties of neutral, cationic, and anionic {B$_{24}$} clusters", journal = j-IJQC, volume = "103", number = "6", pages = "866--874", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20537", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Mar 2005", } @Article{Elshakre:2005:ISG, author = "Mohamed Elshakre", title = "Ab initio study of guanine tautomers in the {S$_0$} and {D$_0$} states", journal = j-IJQC, volume = "104", number = "1", pages = "1--15", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20595", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Karabulut:2005:DGD, author = "Hasan Karabulut and Mestan Kalay", title = "Distributed {Gaussian} discrete variable representation", journal = j-IJQC, volume = "104", number = "1", pages = "16--28", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20576", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2005", } @Article{Meza:2005:LHP, author = "Roc{\'\i}o Meza and B{\'a}rbara Gordillo and Marcelo Galv{\'a}n", title = "Local {HSAB} principle in the conjugate addition of $p$-substituted thiophenols to cyclohexenone", journal = j-IJQC, volume = "104", number = "1", pages = "29--37", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20577", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2005", } @Article{Bendazzoli:2005:VCT, author = "Gian Luigi Bendazzoli", title = "Variational {CI} techniques for computing dispersion constants", journal = j-IJQC, volume = "104", number = "1", pages = "38--51", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20567", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2005", } @Article{Zahradnik:2005:FPC, author = "Rudolf Zahradn{\'\i}k and Libu{\v{s}}e {\v{S}}roubkov{\'a}", title = "Formation and physical characteristics of {van der Waals} molecules, cations, and anions: {Estimates} of complete basis set values", journal = j-IJQC, volume = "104", number = "1", pages = "52--63", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20579", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2005", } @Article{Kavitha:2005:LLS, author = "K. Kavitha and P. Venuvanalingam", title = "Low-lying stepwise paths for ethylene 1,3-dipolar cycloadditions: {A DFT} study", journal = j-IJQC, volume = "104", number = "1", pages = "64--78", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20594", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Meng:2005:SEL, author = "Fancui Meng and Huanjie Wang and Weiren Xu and Chengbu Liu", title = "Substituent effect of large conjugate groups on the {DNA} base pair derivatives: {Density} functional study", journal = j-IJQC, volume = "104", number = "1", pages = "79--86", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20602", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Pasha:2005:QSE, author = "F. A. Pasha and H. K. Srivastava and P. P. Singh", title = "{QSAR} study of estrogens with the help of {PM3}-based descriptors", journal = j-IJQC, volume = "104", number = "1", pages = "87--100", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20569", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Tchougreeff:2005:I, author = "Andrei L. Tchougr{\'e}eff", title = "Introduction", journal = j-IJQC, volume = "104", number = "2", pages = "101--101", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20597", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Apr 2005", } @Article{Evarestov:2005:WFC, author = "R. A. Evarestov and V. P. Smirnov and D. E. Usvyat", title = "{Wannier} functions and chemical bonding in a slab model: {MgO} (001) and {TiO$_2$} (110) surfaces", journal = j-IJQC, volume = "104", number = "2", pages = "102--109", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20407", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jan 2005", } @Article{Evarestov:2005:LCE, author = "R. A. Evarestov and V. P. Smirnov and I. I. Tupitsyn and D. E. Usvyat", title = "Local characteristics of the electronic structure of {MgO}: {LCAO} and plane-wave calculations", journal = j-IJQC, volume = "104", number = "2", pages = "110--113", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20408", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2005", } @Article{Kalninsh:2005:SCT, author = "K. K. Kalninsh and A. F. Podolsky", title = "Structure of charge-transfer reaction complexes in anionic polymerization of isoprene: {Quantum} chemical calculations", journal = j-IJQC, volume = "104", number = "2", pages = "114--125", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20518", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Zakharov:2005:GLM, author = "A. Yu Zakharov and M. A. Zakharov and V. V. Lebedev", title = "Generalized lattice model of multicomponent equilibrium and nonequilibrium systems", journal = j-IJQC, volume = "104", number = "2", pages = "126--132", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20409", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2004", } @Article{Zakharov:2005:STB, author = "A. Yu. Zakharov and M. A. Zakharov and A. L. Udovsky and H. A. J. Oonk", title = "Statistical thermodynamics of binary systems with variable valent states of one of the components", journal = j-IJQC, volume = "104", number = "2", pages = "133--142", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20509", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Yuryeva:2005:ESC, author = "E. I. Yuryeva and R. N. Pletney and A. V. Skripov", title = "Electronic structure, chemical binding, and elastic properties of {M--H} interactions as calculated by the {$ X_\alpha $--DV} method", journal = j-IJQC, volume = "104", number = "2", pages = "143--147", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20596", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2005", } @Article{Krasilnikov:2005:CNS, author = "Vladimir V. Krasilnikov and Serge E. Savotchenko and Alexander N. Nemtsev", title = "Conditions and numerical simulation of dissipative structure formation in imperfect double-component reaction-diffusion systems", journal = j-IJQC, volume = "104", number = "2", pages = "148--156", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20562", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Mar 2005", } @Article{Pupyshev:2005:JTT, author = "Vladimir I. Pupyshev", title = "{Jahn--Teller} theorem and nodal points of wave functions", journal = j-IJQC, volume = "104", number = "2", pages = "157--166", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20510", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Luzanov:2005:CSO, author = "A. V. Luzanov and O. A. Zhikol", title = "Collectivity, shell openness indices, and complexity measures of multiconfigurational states: {Computations} within full {CI} scheme", journal = j-IJQC, volume = "104", number = "2", pages = "167--180", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20511", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Ermakov:2005:FAT, author = "A. I. Ermakov and V. Y. Mashutin and A. V. Vishnjakov", title = "Forms of adsorption and transition states of oxidation of carbon monoxide by molecular oxygen and dissociation of nitrogen monooxide, catalyzed by monovalent copper", journal = j-IJQC, volume = "104", number = "2", pages = "181--188", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20410", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jan 2005", } @Article{Khohlova:2005:ESL, author = "S. S. Khohlova and N. G. Lebedev and S. L. Bondarev and V. N. Knyukshto and A. A. Turban and V. A. Mikhailova and A. I. Ivanov", title = "Electronic structure of laser dye {DCM} and its derivatives", journal = j-IJQC, volume = "104", number = "2", pages = "189--196", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20457", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jan 2005", } @Article{Dolin:2005:PHP, author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and M. V. Solin and A. B. Gavriluyk and E. V. Polyakov", title = "Pseudospin {Hamiltonian} parameters evaluated with regard to alkali metal ions in {K$_3$ (H\slash D)(SO$_4$)$_2$} materials", journal = j-IJQC, volume = "104", number = "2", pages = "197--202", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20411", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2004", } @Article{Nemukhin:2005:QMM, author = "A. V. Nemukhin and A. Yu. Rogachev and S. V. Konyukhov and A. V. Bochenkova and A. A. Granovsky", title = "{QM}\slash {MM} modeling of the structures and properties of the $ \beta $-diketonate--based lanthanide complexes", journal = j-IJQC, volume = "104", number = "2", pages = "203--213", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20412", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jan 2005", } @Article{Stepanov:2005:PMB, author = "Nikolai F. Stepanov and Alexei A. Kubasov and Yaroslav V. Tikhii", title = "Properties of methanol bound to a defect of zeolitic structure", journal = j-IJQC, volume = "104", number = "2", pages = "214--222", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20512", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Titov:2005:TSM, author = "A. V. Titov and N. S. Mosyagin and A. N. Petrov and T. A. Isaev", title = "Two-step method for precise calculation of core properties in molecules", journal = j-IJQC, volume = "104", number = "2", pages = "223--239", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20418", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2004", } @Article{Carvalho:2005:EPA, author = "Alexandre R. F. Carvalho and Andr{\'e} Melo", title = "Energy partitioning in association processes", journal = j-IJQC, volume = "104", number = "2", pages = "240--248", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20419", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2005", } @Article{Gurin:2005:ESS, author = "V. S. Gurin", title = "Endofullerenes with small silver and copper clusters", journal = j-IJQC, volume = "104", number = "2", pages = "249--255", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20563", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2005", } @Article{Volkov:2005:PEA, author = "Alexey N. Volkov and Alexey Y. Timoshkin and Andrew V. Suvorov", title = "Pathways of electrophilic aromatic substitution reactions catalyzed by group 13 trihalides: {An} ab initio study", journal = j-IJQC, volume = "104", number = "2", pages = "256--260", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20420", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2004", } @Article{Arbuznikov:2005:LHE, author = "Alexei V. Arbuznikov and Martin Kaupp", title = "Localized hybrid exchange-correlation potentials for {Kohn--Sham DFT} calculations of {NMR} and {EPR} parameters", journal = j-IJQC, volume = "104", number = "2", pages = "261--271", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20513", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Slanina:2005:CSE, author = "Zden{\v{e}}k Slanina and Shyi-Long Lee and Ludwik Adamowicz and Filip Uhl{\'\i}k and Shigeru Nagase", title = "Computed structure and energetics of {La@C$_{60}$}", journal = j-IJQC, volume = "104", number = "2", pages = "272--277", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20514", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Feb 2005", } @Article{Teng:2005:ESS, author = "Qiwen Teng and Shi Wu", title = "Electronic structures and spectra for triepoxides of fullerene {C$_{78}$O$_3$}", journal = j-IJQC, volume = "104", number = "3", pages = "279--285", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20604", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Apr 2005", } @Article{Anandan:2005:QCS, author = "K. Anandan and P. Kolandaivel and R. Kumaresan", title = "Quantum chemical studies on molecular structural conformations and hydrated forms of salicylamide and {O}-hydroxybenzoyl cyanide", journal = j-IJQC, volume = "104", number = "3", pages = "286--298", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20559", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Apr 2005", } @Article{Weiner:2005:COE, author = "B. Weiner and J. V. Ortiz", title = "Correlated one-electron wave functions", journal = j-IJQC, volume = "104", number = "3", pages = "299--327", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20607", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Apr 2005", } @Article{Berente:2005:EDS, author = "Imre Berente and G{\'a}bor N{\'a}ray-Szab{\'o}", title = "Energy decomposition scheme for combined ab initio quantum mechanical \slash molecular mechanical methods", journal = j-IJQC, volume = "104", number = "3", pages = "328--334", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20571", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Reyes:2005:WAC, author = "Abraham Reyes and Lioudmila Fomina and Lev Rumsh and Serguei Fomine", title = "Are water--aromatic complexes always stabilized due to {$ \pi $--H} interactions? {LMP2} study", journal = j-IJQC, volume = "104", number = "3", pages = "335--341", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20558", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Mar 2005", } @Article{Gogonea:2005:PES, author = "Valentin Gogonea", title = "Potential energy surface of the reaction of imidazole with peroxynitrite: {Density} functional theory study", journal = j-IJQC, volume = "104", number = "3", pages = "342--353", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20603", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Apr 2005", } @Article{Monev:2005:CDP, author = "Valentin Monev and Milena Spassova and Beno{\^\i}t Champagne", title = "Charge distributions in polyacetylene chains containing a positively charged defect", journal = j-IJQC, volume = "104", number = "3", pages = "354--366", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20605", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Apr 2005", } @Article{Li:2005:TSR, author = "Lai-Cai Li and Ping Deng and Yuan-Qiang Zhu and Dong Zha and An-Min Tian and Ming-Hou Xu and Ning-Bew Wong", title = "Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species", journal = j-IJQC, volume = "104", number = "3", pages = "367--372", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20570", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Zhang:2005:TSRa, author = "Aihua Zhang and Kun Liu and Lan Li and Siyu Ma and Zonghe Li", title = "Theoretical study of the ring-closing reaction of {5$^\prime $-AMP} to {cAMP} and {H$_2$O} in the gas phase", journal = j-IJQC, volume = "104", number = "3", pages = "373--378", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20572", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2005", } @Article{Alexeev:2005:YAT, author = "Yuri Alexeev and Theresa L. Windus and Chang-Guo Zhan and David A. Dixon", title = "{Yuri Alexeev, Theresa L. Windus, Chang-Guo Zhan, David A. Dixon, Erratum to ``Accurate heats of formation and acidities for H$_3$PO$_4$, H$_2$SO$_4$, and H$_2$CO$_3$ from ab initio electronic structure calculations,'' International Journal of Quantum Chemistry (2005) 102(5) 775--784}", journal = j-IJQC, volume = "104", number = "3", pages = "379--380", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20698", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Alexeev:2005:AHF}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Mavridis:2005:P, author = "Aristides Mavridis", title = "Preface", journal = j-IJQC, volume = "104", number = "4", pages = "381--381", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20624", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2005", } @Article{Anonymous:2005:LPc, author = "Anonymous", title = "List of the participants", journal = j-IJQC, volume = "104", number = "4", pages = "382--386", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20642", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2005", } @Article{Hubac:2005:MBW, author = "I. Huba{\v{c}} and P. Mach and S. Wilson", title = "Multireference {Brillouin--Wigner} coupled cluster {(MR-BWCC)} theory applied to the {H8} model: {Comparison} with {CCSD(T)} theory", journal = j-IJQC, volume = "104", number = "4", pages = "387--396", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20632", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2005", } @Article{Maruani:2005:AER, author = "J. Maruani and A. I. Kuleff and D. P. Chong and C. Bonnelle", title = "Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms", journal = j-IJQC, volume = "104", number = "4", pages = "397--410", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20622", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 May 2005", } @Article{Lefebvre:2005:TDQ, author = "R. Lefebvre", title = "Transmissivity and degeneracy of quasi-energies", journal = j-IJQC, volume = "104", number = "4", pages = "411--417", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20634", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Xiong:2005:AAW, author = "Z. Xiong and M. I. Velgakis and N. C. Bacalis", title = "Analytic atomic wave functions of {NMCSCF} quality: {Applications}", journal = j-IJQC, volume = "104", number = "4", pages = "418--429", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20638", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Quiney:2005:LPQ, author = "H. M. Quiney and S. Wilson", title = "Literate programming in quantum chemistry: {A} simple example", journal = j-IJQC, volume = "104", number = "4", pages = "430--445", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20641", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 May 2005", } @Article{Charro:2005:CIU, author = "E. Charro and I. Mart{\'\i}n", title = "Complementary investigations using the {MCDF} and {RQDO} methods", journal = j-IJQC, volume = "104", number = "4", pages = "446--457", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20631", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Kardahakis:2005:MCI, author = "Stavros Kardahakis and Ji{\v{r}}{\'\i} Pittner and Petr {\v{C}}{\'a}rsky and Aristides Mavridis", title = "Multireference configuration interaction and coupled-cluster calculations on the {X\,$^3 \Sigma^-$}, {a\,$^1 \Delta $}, and {b\,$^1 \Sigma^+$} states of the {NF} molecule", journal = j-IJQC, volume = "104", number = "4", pages = "458--467", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20618", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2005", } @Article{Kaplan:2005:CSE, author = "I. G. Kaplan and C. C. D{\'\i}az", title = "Comparative study of the electron affinities of beryllium and magnesium dimers and trimers", journal = j-IJQC, volume = "104", number = "4", pages = "468--474", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20633", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2005", } @Article{Nicolaides:2005:EHS, author = "Athanassios Nicolaides", title = "Effect of halogen substitution on p- phenylenebiscarbene", journal = j-IJQC, volume = "104", number = "4", pages = "475--481", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20619", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2005", } @Article{Metropoulos:2005:GCI, author = "Aristophanes Metropoulos", title = "Generation of the {C$_2$H$_3$O$^+$} ion in reactions of {O($^3$P)} with 2-butyne", journal = j-IJQC, volume = "104", number = "4", pages = "482--485", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20621", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2005", } @Article{Malinovskaya:2005:CLE, author = "Svetlana V. Malinovskaya", title = "Cooperative laser--electron--nuclear processes: {QED} calculation of a spectrum of electron--nuclear $ \gamma $-transitions of a nucleus in the neutral atom", journal = j-IJQC, volume = "104", number = "4", pages = "486--490", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20635", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Soriano-Correa:2005:EPP, author = "Catalina Soriano-Correa and Ang{\'e}lica Raya and Juan F. S{\'a}nchez-Ruiz and Rodolfo O. Esquivel", title = "Electronic and physicochemical properties of selected nitrofurans: {A} theoretical study", journal = j-IJQC, volume = "104", number = "4", pages = "491--496", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20625", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Soriano-Correa:2006:EEP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Tzeli:2005:CXL, author = "Demeter Tzeli and Aristides Mavridis", title = "{CH(X\,$^2 \Pi $, a\,$^4 \Sigma^-$) \ldots OH$_2$ and CH$_2$ ({\~X}\,$^3$B$_1$, {\~a}\,$^1$A$_1$) \ldots OH$_2$} interactions. {A} first principles investigation", journal = j-IJQC, volume = "104", number = "4", pages = "497--511", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20637", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Glushkov:2005:QSM, author = "Alexander V. Glushkov and Svetlana V. Malinovskaya and Iryna M. Shpinareva and Valya P. Kozlovskaya and Vlad I. Gura", title = "Quantum stochastic modeling energy transfer and effect of rotational and {V-T} relaxation on multiphoton excitation and dissociation for {CF$_3$Br} molecules", journal = j-IJQC, volume = "104", number = "4", pages = "512--516", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20626", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Velasco:2005:MSP, author = "A. M. Velasco and I. Mart{\'\i}n and C. Lav{\'\i}n", title = "{MQDO} study of photoionization cross-sections for carbon monoxide", journal = j-IJQC, volume = "104", number = "4", pages = "517--521", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20627", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Martin:2005:MQD, author = "I. Mart{\'\i}n and E. Mayor and A. M. Velasco", title = "Molecular quantum defect orbital {(MQDO)} calculation of the photoionization of {CF$_3$X (X $=$ Br, I)}: {Study} of ligand substitution effects", journal = j-IJQC, volume = "104", number = "4", pages = "522--529", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20628", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Telmini:2005:RMQ, author = "M. Telmini and S. Bezzaouia and Ch. Jungen", title = "{R}-matrix quantum defects of molecular hydrogen", journal = j-IJQC, volume = "104", number = "4", pages = "530--537", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20639", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Theophilou:2005:DEP, author = "Andreas K. Theophilou and Vitaly Glushkov", title = "{DFT} with effective potential expressed as a mapping of the external potential: {Applications} to closed-shell molecules", journal = j-IJQC, volume = "104", number = "4", pages = "538--550", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20640", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Senent:2005:ISF, author = "M. L. Senent and M. Villa and R. Dom{\'\i}nguez-G{\'o}mez and A. Fern{\'a}ndez-Clavero", title = "Ab initio study of the far infrared spectrum of glycine", journal = j-IJQC, volume = "104", number = "4", pages = "551--561", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20629", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Glushkov:2005:CQA, author = "Alexander V. Glushkov and Sergey V. Ambrosov and Andrey V. Loboda and Elena P. Gurnitskaya and Georgy P. Prepelitsa", title = "Consistent {QED} approach to calculation of electron-collision excitation cross sections and strengths: {Ne}-like ions", journal = j-IJQC, volume = "104", number = "4", pages = "562--569", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20636", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 May 2005", } @Article{Coudray:2005:IPM, author = "C. Coudray", title = "Ionization potentials of {MgO} clusters containing a substitutional atom", journal = j-IJQC, volume = "104", number = "4", pages = "570--577", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20617", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2005", } @Article{Kozmutza:2005:TIW, author = "Cornelia Kozmutza and Ern{\H{o}} Tfirst", title = "Theoretical investigation of weakly interacting molecular systems using the virial theorem", journal = j-IJQC, volume = "104", number = "4", pages = "578--585", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20620", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:49 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2005", } @Article{Champagne:2005:IMV, author = "Beno{\^\i}t Champagne and Yngve {\"O}hrn", title = "Introduction: {Modeling} vibrational spectroscopies", journal = j-IJQC, volume = "104", number = "5", pages = "587--588", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20680", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Makowski:2005:FCJ, author = "Marcin Makowski and Marek T. Pawlikowski", title = "{Franck--Condon} and {Jahn--Teller} effects in the {E} state of {(CO)} molecule. {Resonance} and preresonance {Raman} study in terms of time-dependent density functional theory: {New} insight into an old story", journal = j-IJQC, volume = "104", number = "5", pages = "589--601", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20519", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Feb 2005", } @Article{Kelley:2005:RRH, author = "Anne Myers Kelley", title = "Resonance {Raman} and hyper-{Raman} spectroscopy of organic chromophores for second-order nonlinear optics", journal = j-IJQC, volume = "104", number = "5", pages = "602--615", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20520", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Choi:2005:AIV, author = "Jun-Ho Choi and Seungsoo Hahn and Minhaeng Cho", title = "Amide {I IR}, {VCD}, and 2d {IR} spectra of isotope-labeled $ \alpha $-helix in liquid water: {Numerical} simulation studies", journal = j-IJQC, volume = "104", number = "5", pages = "616--634", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20543", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Ortiz:2005:SDS, author = "R. Ponce Ortiz and R. Malav{\'e} Osuna and M. C. Ruiz Delgado and J. Casado and S. A. Jenekhe and V. Hernandez and J. T. Lopez Navarrete", title = "Spectroscopic and {DFT} studies of donor--acceptor molecules containing phenylquinoline and phenothiazine moieties in various redox states", journal = j-IJQC, volume = "104", number = "5", pages = "635--644", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20521", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Apr 2005", } @Article{Wolff:2005:ASD, author = "Stephen K. Wolff", title = "Analytical second derivatives in the {Amsterdam} density functional package", journal = j-IJQC, volume = "104", number = "5", pages = "645--659", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20653", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2005", } @Article{Zalesny:2005:PRS, author = "Robert Zale{\'s}ny and Wojciech Bartkowiak", title = "Performance of the reduced-size polarized {Z3PolX} basis set in calculations of vibrational polarizabilities, infrared, and {Raman} intensities: {Application} to formaldehyde molecule", journal = j-IJQC, volume = "104", number = "5", pages = "660--666", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20652", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Christiansen:2005:BVS, author = "Ove Christiansen and Josep M. Luis", title = "Beyond vibrational self-consistent-field methods: {Benchmark} calculations for the fundamental vibrations of ethylene", journal = j-IJQC, volume = "104", number = "5", pages = "667--680", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20615", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 May 2005", } @Article{Arenas:2005:UCS, author = "Juan F. Arenas and Juan Soto and Daniel Pelaez and David J. Fernandez and Juan C. Otero", title = "Understanding complex surface-enhanced {Raman} scattering, using quantum chemical calculations", journal = j-IJQC, volume = "104", number = "5", pages = "681--694", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20522", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2005", } @Article{Hug:2005:VOA, author = "Werner Hug and Jacques Haesler", title = "Is the vibrational optical activity of {(R)-[$^2$H$_1$,$^2$H$_2$,$^2$H$_3$]}-neopentane measurable?", journal = j-IJQC, volume = "104", number = "5", pages = "695--715", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20600", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Cappelli:2005:ILD, author = "Chiara Cappelli and Stefano Corni and Benedetta Mennucci and Jacopo Tomasi and Roberto Cammi", title = "Infrared linear dichroism in stretched films: {Quantum} mechanical approach within the polarizable continuum model", journal = j-IJQC, volume = "104", number = "5", pages = "716--726", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20523", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2005", } @Article{Quinet:2005:VSD, author = "Olivier Quinet", title = "Vibrational spectroscopies: {Description} of general analytical {TDHF} schemes for their simulation", journal = j-IJQC, volume = "104", number = "5", pages = "727--743", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20524", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Cappelli:2005:EEV, author = "Chiara Cappelli and Susanna Monti and Antonio Rizzo", title = "Effect of the environment on vibrational infrared and circular dichroism spectra of (s)-proline", journal = j-IJQC, volume = "104", number = "5", pages = "744--757", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20545", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2005", } @Article{Taketsugu:2005:VAA, author = "Tetsuya Taketsugu and Kiyoshi Yagi and Mark S. Gordon", title = "A vibrational analysis of the 7-azaindole-water complex: {Anharmonicities} using the quartic force field", journal = j-IJQC, volume = "104", number = "5", pages = "758--772", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20544", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2005", } @Article{Gohaud:2005:AVS, author = "Neil Gohaud and Didier Begue and Claude Pouchan", title = "Accurate vibrational spectra of methylpotassium using a hybrid {CCSD(t)\slash b3LYP} approach and a variational treatment", journal = j-IJQC, volume = "104", number = "5", pages = "773--781", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20584", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2005", } @Article{Dreyer:2005:DFT, author = "Jens Dreyer", title = "Density functional theory simulations of two-dimensional infrared spectra for hydrogen-bonded acetic acid dimers", journal = j-IJQC, volume = "104", number = "5", pages = "782--793", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20598", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2005", } @Article{DeWaele:2005:ASE, author = "V. {De Waele} and G. Buntinx and J-P. Flament and O. Poizat", title = "Asymmetric structure for the excited {S$_1$} state of 2,2$^\prime $-bipyridine evidenced by picosecond time-resolved resonance {Raman} experiments and ab initio calculation", journal = j-IJQC, volume = "104", number = "5", pages = "794--807", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20599", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2005", } @Article{Fileti:2005:CIS, author = "Eudes E. Fileti and Sylvio Canuto", title = "Calculated infrared spectra of hydrogen-bonded methanol--water, water--methanol, and methanol--methanol complexes", journal = j-IJQC, volume = "104", number = "5", pages = "808--815", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20585", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2005", } @Article{Pecul:2005:ICV, author = "Magdalena Pecul and Kenneth Ruud", title = "Ab initio calculation of vibrational {Raman} optical activity", journal = j-IJQC, volume = "104", number = "5", pages = "816--829", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20601", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2005", } @Article{Boese:2005:AVD, author = "A. Daniel Boese and Wim Klopper and Jan M. L. Martin", title = "Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields", journal = j-IJQC, volume = "104", number = "5", pages = "830--845", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20644", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2005", } @Article{Szekeres:2005:FFS, author = "Zsolt Szekeres and Thomas Exner and Paul G. Mezey", title = "Fuzzy fragment selection strategies, basis set dependence and {HF--DFT} comparisons in the applications of the {ADMA} method of macromolecular quantum chemistry", journal = j-IJQC, volume = "104", number = "6", pages = "847--860", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20616", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Roy:2005:SSS, author = "Amlan K. Roy", title = "Studies on some singular potentials in quantum mechanics", journal = j-IJQC, volume = "104", number = "6", pages = "861--870", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20608", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Roy:2005:EAK}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Yeager:2005:AMS, author = "Danny L. Yeager and Manoj K. Mishra", title = "Algebraic modifications to second quantization for non-{Hermitian} complex scaled {Hamiltonians} with application to a quadratically convergent multiconfigurational self-consistent field method", journal = j-IJQC, volume = "104", number = "6", pages = "871--879", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20612", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Marmorino:2005:LBW, author = "M. G. Marmorino", title = "Lower bounds to the {Weizs{\"a}cker} energy", journal = j-IJQC, volume = "104", number = "6", pages = "880--884", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20611", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2005", } @Article{Capozziello:2005:CTU, author = "S. Capozziello and A. Lattanzi", title = "Chiral tetrahedrons as unitary quaternions: {Molecules} and particles under the same standard?", journal = j-IJQC, volume = "104", number = "6", pages = "885--893", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20613", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Maji:2005:QDR, author = "Kaushik Maji and S. P. Bhattacharyya", title = "Quantum dynamics of relaxation of a pair of coupled {Morse} oscillators: {Effects} of mass and electrical asymmetries", journal = j-IJQC, volume = "104", number = "6", pages = "894--902", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20647", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2005", } @Article{Sil:2005:EDPb, author = "A. N. Sil and B. Saha and P. K. Mukherjee", title = "Effect of dense plasma on the spectral properties of hydrogenic ions", journal = j-IJQC, volume = "104", number = "6", pages = "903--910", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20610", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Orimoto:2005:NBC, author = "Yuuichi Orimoto and Kazunari Naka and Yuriko Aoki", title = "{NBO}-based {CI\slash MP} through-space\slash bond interaction analysis and its application to stereoelectronic effects in {S$_N$} 2 reactions", journal = j-IJQC, volume = "104", number = "6", pages = "911--918", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20614", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 May 2005", } @Article{Licona:2005:IDF, author = "R. Licona and J. F. Rivas-Silva", title = "Ab initio density functional study of {MgO} (001) surface with topological defects", journal = j-IJQC, volume = "104", number = "6", pages = "919--928", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20578", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2005", } @Article{Qian:2005:EEP, author = "Zhixin Qian and Viraht Sahni", title = "Exact electronic properties in the classically forbidden region of a metal surface", journal = j-IJQC, volume = "104", number = "6", pages = "929--945", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20609", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 May 2005", } @Article{Putz:2005:MAE, author = "Mihai V. Putz", title = "{Markovian} approach of the electron localization functions", journal = j-IJQC, volume = "105", number = "1", pages = "1--11", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20645", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2005", } @Article{Ma:2005:VTE, author = "Dong-Xia Ma and Neng-Wu Zheng and Jing Fan", title = "Variational treatment on the energy of the {He}-sequence ground state with weakest bound electron potential model theory", journal = j-IJQC, volume = "105", number = "1", pages = "12--17", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20671", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Perrine:2005:QPA, author = "Trilisa M. Perrine and Rajat K. Chaudhuri and Karl F. Freed", title = "Quadratic {Pad{\'e}} approximants and the intruder state problem of multireference perturbation methods", journal = j-IJQC, volume = "105", number = "1", pages = "18--33", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20648", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2005", } @Article{Harris:2005:IET, author = "Frank E. Harris", title = "Improving the efficiency of table-driven {CI}", journal = j-IJQC, volume = "105", number = "1", pages = "34--36", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20667", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Yan:2005:EPS, author = "Li-Kai Yan and Zhong-Min Su and Ke Tan and Min Zhang and Lun-Yu Qu and Rong-Shun Wang", title = "Electronic properties of {Strandberg} anions: {A DFT} study of {[X$_2$Mo$_5$O$_{23}$]}$^{n-}$, {(X = P$^V$, S$^{VI}$, As$^V$, Se$^{VI}$)}, and {[(RP)$_2$Mo$_5$O$_{21}$]}$^{4-}$ {(R $=$ H, CH$_3$, C$_2$H$_5$)}", journal = j-IJQC, volume = "105", number = "1", pages = "37--42", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20675", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Midda:2005:BDF, author = "S. Midda and N. C. Bera and A. K. Das", title = "{B3LYP} density functional study on spectroscopic properties of {CuO$^-$} and {CuS$^-$}", journal = j-IJQC, volume = "105", number = "1", pages = "43--47", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20673", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See comment \cite{Maroulis:2006:CBD}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Qiu:2005:TSS, author = "Ling Qiu and He Ming Xiao and Xue Hai Ju and Xue Dong Gong", title = "Theoretical study of the structures and properties of cyclic nitramines: {Tetranitrotetraazadecalin (TNAD)} and its isomers", journal = j-IJQC, volume = "105", number = "1", pages = "48--56", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20674", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2005", } @Article{Zhang:2005:TSRb, author = "Jie Zhang and Shengyu Feng and Dacheng Feng and Ju Xie", title = "Theoretical study of 1,2-rearrangement in silylmethanethiol", journal = j-IJQC, volume = "105", number = "1", pages = "57--65", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20676", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2005", } @Article{Liu:2005:TSH, author = "Shu-Zhen Liu and Hong-Qi Wang and Zheng-Yu Zhou and Xiu-Li Dong and Xiao-Li Gong", title = "Theoretical study of helical structure caused by chirality of cysteine dimer", journal = j-IJQC, volume = "105", number = "1", pages = "66--73", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20677", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Szekeres:2005:GOC, author = "Zs. Szekeres and F. Bog{\'a}r and F. Bartha and J. Ladik", title = "Geometry optimization of the cytosine molecules in a cytosine stack using the {B3LYP} crystal orbital method", journal = j-IJQC, volume = "105", number = "1", pages = "74--78", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20679", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2005", } @Article{Takada:2005:HDS, author = "Tomoya Takada and Hiroto Tachikawa", title = "Hybrid {DFT} study of the hyperfine coupling constants of methyl radicals in model matrix lattices", journal = j-IJQC, volume = "105", number = "1", pages = "79--83", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20646", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2005", } @Article{Panda:2005:TEE, author = "Anirban Panda and Sambhu N. Datta", title = "Transport of excitation energy in a molecular aggregate. {VIII}. {Numerical} simulation of exciton processes in thylakoid membrane", journal = j-IJQC, volume = "105", number = "1", pages = "84--98", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20630", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2005", } @Article{Roy:2005:EAK, author = "Amlan K. Roy", title = "Erratum: {Amlan K. Roy, ``Studies on some singular potentials in quantum mechanics,'' International Journal of Quantum Chemistry (2005) {{\bf 104}}(6) 861--870}", journal = j-IJQC, volume = "105", number = "1", pages = "99--99", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20768", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Roy:2005:SSS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2005", } @Article{Maji:2005:QDS, author = "Kaushik Maji and S. P. Bhattacharyya", title = "Quantum dynamics of a system of coupled nonlinear oscillators: {Spectral} and information entropy-based analysis", journal = j-IJQC, volume = "105", number = "2", pages = "101--107", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20694", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2005", } @Article{Luo:2005:CIE, author = "Xiaoling Luo and Dianyong Tang and Ming Li", title = "Computational investigation of enantio- and regioselectivity of rhodium-catalyzed asymmetric hydroformylation of vinyl formate with {CHIRAPHOS}-type ligand", journal = j-IJQC, volume = "105", number = "2", pages = "108--123", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20696", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2005", } @Article{Yan:2005:MPG, author = "Weigen Yan and Yeong-Nan Yeh and Fuji Zhang", title = "On the matching polynomials of graphs with small number of cycles of even length", journal = j-IJQC, volume = "105", number = "2", pages = "124--130", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20670", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Yan:2005:OCT, author = "Weigen Yan and Yeong-Nan Yeh and Fuji Zhang", title = "Ordering the complements of trees by the number of maximum matchings", journal = j-IJQC, volume = "105", number = "2", pages = "131--141", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20688", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jun 2005", } @Article{Chang:2005:GSF, author = "Y. F. Chang and J. P. Zhang and H. Sun and B. Hong and Z. An and R. S. Wang", title = "Geometry and stability of fullerene cages: {C$_{24}$} to {C$_{70}$}", journal = j-IJQC, volume = "105", number = "2", pages = "142--147", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20691", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jun 2005", } @Article{Fang:2005:DFT, author = "Guo-Yong Fang and Li-Na Xu and Xin-Gen Hu and Xin-Hua Li", title = "Density functional theory study of the interaction between 3-nitro-1,2,4-triazole-5-one and ammonia", journal = j-IJQC, volume = "105", number = "2", pages = "148--153", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20692", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jun 2005", } @Article{Yang:2005:TSM, author = "Guanghui Yang and Li Yao and Xin Zhang and Qingtian Meng and Ke-Li Han", title = "Theoretical study of the mechanism for spin-forbidden quenching process {O($^1$D) $+$ CO$_2$ ($^1 \Sigma $) $ \rightarrow $ O($^3$P) $+$ CO$_2$ ($^1 \Sigma $)}", journal = j-IJQC, volume = "105", number = "2", pages = "154--159", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20672", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Eriksson:2005:MBP, author = "O. Eriksson and J. M. Wills and M. Colarieti-Tosti and S. Leb{\`e}gue and A. Grechnev", title = "Many-body projector orbitals for electronic structure theory of strongly correlated electrons", journal = j-IJQC, volume = "105", number = "2", pages = "160--165", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20669", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2005", } @Article{Chandrakumar:2005:ISP, author = "K. R. S. Chandrakumar and Tapan K. Ghanty and Swapan K. Ghosh", title = "Ab initio studies on the polarizability of lithium clusters: {Some} unusual results", journal = j-IJQC, volume = "105", number = "2", pages = "166--173", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20678", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Mota:2005:AAZ, author = "Claudio J. A. Mota and Daniel L. Bhering and Alejandro Ram{\'\i}rez-Sol{\'\i}s", title = "Activation of alkanes on zeolites: {A DFT} study of hydride abstraction and dehydrogenation on extra-framework aluminum species", journal = j-IJQC, volume = "105", number = "2", pages = "174--185", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20668", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Song:2005:HBC, author = "Lianxiang Song and Yuxiang Bu and Ping Li", title = "Hydrogen bond character and proton transfer behavior in water--thiophenol clusters and their cation radicals: {Insight} into water number size dependence", journal = j-IJQC, volume = "105", number = "2", pages = "186--198", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20697", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2005", } @Article{Boudreaux:2005:EBB, author = "E. A. Boudreaux and E. Baxter", title = "Erratum: {E. A. Boudreaux and E. Baxter, ``More QR-SCMEH-MO calculations on group VIB transition metal molecules, M$_2$ (M $=$ Cr, Mo, W, Sg) valence and valence-core effects,'' International Journal of Quantum Chemistry (2004) {{\bf 100}}(6) 1170--1178}", journal = j-IJQC, volume = "105", number = "2", pages = "199--199", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20788", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Boudreaux:2004:MQS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2005", } @Article{Mandal:2005:CUP, author = "Bholanath Mandal and Kakali Datta and Manas Banerjee and Asok K. Mukherjee", title = "Construction and utilisation of planar graphs of two series of {IPR} fullerenes through the use of threefold rotational symmetry", journal = j-IJQC, volume = "105", number = "3", pages = "201--208", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20693", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jun 2005", } @Article{Puzari:2005:QDI, author = "Panchanan Puzari and Biplab Sarkar and Satrajit Adhikari", title = "Quantum dynamics of inelastic scattering with a moving grid", journal = j-IJQC, volume = "105", number = "3", pages = "209--224", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20666", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2005", } @Article{Gotoh:2005:FSD, author = "Masashi Gotoh and Masanori Tachikawa and Kotaro Ryuo and Kotoku Sasagane and Kazunari Suzuki and Kazuhide Mori and Shinichiro Nakamura", title = "The first and second derivative matrices in the random phase approximation scheme by using the {Lagrangian} technique", journal = j-IJQC, volume = "105", number = "3", pages = "225--231", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20695", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2005", } @Article{Gineityte:2005:LMO, author = "V. Gineityte", title = "Localized molecular orbitals in the {H{\"u}ckel} model of perturbed alternant hydrocarbons and their relation to the charge--bond order matrix", journal = j-IJQC, volume = "105", number = "3", pages = "232--245", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20689", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2005", } @Article{Panin:2005:EFS, author = "A. I. Panin", title = "Electronic {Fock} spaces: {Phase} prefactors and new algebraic structure", journal = j-IJQC, volume = "105", number = "3", pages = "246--259", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20731", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2005", } @Article{Silva:2005:DCS, author = "Gustavo R. Silva and Itamar {Borges, Jr.} and Jose D. Figueroa-Villar", title = "{DFT} conformational studies of the {HI-6} molecule", journal = j-IJQC, volume = "105", number = "3", pages = "260--269", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20700", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jun 2005", } @Article{Ghosh:2005:CQM, author = "Dulal C. Ghosh and Soma Bhattacharyya", title = "Computation of quantum mechanical hybridization and dipole correlation of the electronic structure of the {F$_3$B--NH$_3$} supermolecule", journal = j-IJQC, volume = "105", number = "3", pages = "270--279", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20690", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2005", } @Article{Huda:2005:ISM, author = "M. N. Huda and A. K. Ray", title = "Ab initio study of molecular oxygen adsorption on {Pu} (111) surface", journal = j-IJQC, volume = "105", number = "3", pages = "280--291", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20701", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Nivesanond:2005:ICI, author = "Kanda Nivesanond and Anik Peeters and Dirk Lamoen and Christian {Van Alsenoy}", title = "Ab initio calculation of the interaction energy in the {P2} binding pocket of {HIV-1} protease", journal = j-IJQC, volume = "105", number = "3", pages = "292--299", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20724", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2005", } @Article{Leszczynski:2005:P, author = "Jerzy Leszczynski", title = "Preface", journal = j-IJQC, volume = "105", number = "4", pages = "301--301", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20705", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jun 2005", } @Article{Varga:2005:HBP, author = "Zolt{\'a}n Varga and Attila Kov{\'a}cs", title = "Hydrogen bonding in peptide secondary structures", journal = j-IJQC, volume = "105", number = "4", pages = "302--312", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20706", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jun 2005", } @Article{Freeman:2005:REC, author = "Fillmore Freeman and Bagrat A. Shainyan", title = "Relative energies of conformations and sulfinyl oxygen-induced pentacoordination at silicon in 4-bromo- and 4,4-dibromo-4-silathiacyclohexane 1-oxide: {A} computational study", journal = j-IJQC, volume = "105", number = "4", pages = "313--324", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20707", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Michalkova:2005:TSA, author = "A. Michalkova and L. D. Johnson and L. Gorb and O. A. Zhikol and O. V. Shishkin and J. Leszczynski", title = "Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces", journal = j-IJQC, volume = "105", number = "4", pages = "325--340", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20708", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jun 2005", } @Article{Politzer:2005:CPS, author = "Peter Politzer and Yuguang Ma and Pat Lane and Monica C. Concha", title = "Computational prediction of standard gas, liquid, and solid-phase heats of formation and heats of vaporization and sublimation", journal = j-IJQC, volume = "105", number = "4", pages = "341--347", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20709", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Sainudeen:2005:NOP, author = "Zuhail Sainudeen and Paresh Chandra Ray", title = "Nonlinear optical properties of ionic {NLO} chromophores: {An} attempt to bridge the gap between computation and experiment", journal = j-IJQC, volume = "105", number = "4", pages = "348--358", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20710", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Zhou:2005:APS, author = "Jian-Ge Zhou and Frank Hagelberg", title = "Adsorption of 1-propanol on the {Si(100)} surface", journal = j-IJQC, volume = "105", number = "4", pages = "359--367", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20711", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Zhanpeisov:2005:DFTa, author = "N. U. Zhanpeisov and S. Nishio and H. Fukumura", title = "Density functional theory study of vibrational properties of the 3,4,9,10-perylene tetracarboxylic dianhydride {(PTCDA)} molecule: {IR}, {Raman}, and {UV}-vis spectra", journal = j-IJQC, volume = "105", number = "4", pages = "368--375", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20712", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Zhanpeisov:2005:DFTb, author = "N. U. Zhanpeisov and K. Ohta and S. Kajimoto and J. Hobley and K. Hatanaka and H. Fukumura", title = "Density functional theory study of the origin of {IR} and {Raman} band shifts in {H}-bond complexes of triethylamine with water", journal = j-IJQC, volume = "105", number = "4", pages = "376--386", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20713", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Shukla:2005:TDD, author = "M. K. Shukla and Jerzy Leszczynski", title = "Time-dependent density functional theory {(TD-DFT)} study of the excited state proton transfer in hypoxanthine", journal = j-IJQC, volume = "105", number = "4", pages = "387--395", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20714", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Huang:2005:NMR, author = "Ming-Ju Huang and Ken S. Lee and Sharon J. Hurley", title = "Nuclear magnetic resonance spectral analysis and molecular properties of berberine", journal = j-IJQC, volume = "105", number = "4", pages = "396--409", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20715", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Lawrenz:2005:MMS, author = "Morgan E. Lawrenz and E. A. Salter and Andrzej Wierzbicki and W. J. Thompson", title = "Molecular modeling study of binding to the catalytic site of {PDE4} enzymes by a novel class of inhibitors", journal = j-IJQC, volume = "105", number = "4", pages = "410--415", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20716", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jul 2005", } @Article{Freeman:2005:DFT, author = "Fillmore Freeman and Christine Fang and David V. Hoang and Khue M. Trinh", title = "Density functional theory study of the relative energies and structures of the chair, twist, and boat conformations of stannacyclohexane, 1-methylstannacyclohexane, and 1,1-dimethylstannacyclohexane", journal = j-IJQC, volume = "105", number = "4", pages = "416--428", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20717", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2005", } @Article{Simeon:2005:IQC, author = "Tomekia M. Simeon and Ilya Yanov and Jerzy Leszczynski", title = "Ab initio quantum chemical studies of fullerene molecules with substitutes {C$_{59}$X [X $=$ Si, Ge, Sn], C$_59$X$^-$ [X $=$ B, Al, Ga, In], and C$_59$X [X $=$ N, P, As, Sb]}", journal = j-IJQC, volume = "105", number = "4", pages = "429--436", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20718", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2005", } @Article{Abo-Riziq:2005:DBD, author = "Ali G. Abo-Riziq and John E. Bushnell and Bridgit Crews and Michael P. Callahan and Louis Grace and Mattanjah S. {De Vries}", title = "Discrimination between diastereoisomeric dipeptides by {IR--UV} double resonance spectroscopy and ab initio calculations", journal = j-IJQC, volume = "105", number = "4", pages = "437--445", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20719", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2005", } @Article{Venkatraman:2005:SNO, author = "Ramaiyer Venkatraman and Paresh Chandra Ray and Frank R. Fronczek and Jagdish P. Singh", title = "Structure and nonlinear optical properties of the {HMT--CDA} 1:1 adduct: {Experimental} and {DFT} approach", journal = j-IJQC, volume = "105", number = "4", pages = "446--452", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20720", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:50 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2005", } @Article{Dong:2005:QPC, author = "Shi-Hai Dong and Chang-Yuan Chen and M. Lozada-Cassou", title = "Quantum properties of complete solutions for a new noncentral ring-shaped potential", journal = j-IJQC, volume = "105", number = "5", pages = "453--462", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20729", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2005", } @Article{Hagedorn:2005:EAQ, author = "George A. Hagedorn and Julio H. Toloza", title = "Exponentially accurate quasimodes for the time-independent {Born--Oppenheimer} approximation on a one-dimensional molecular system", journal = j-IJQC, volume = "105", number = "5", pages = "463--477", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20730", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2005", } @Article{Gogtas:2005:QWP, author = "Fahrettin Gogtas and Niyazi Bulut and Sinan Akpinar", title = "Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for the {C($^1$D) + HD} reaction", journal = j-IJQC, volume = "105", number = "5", pages = "478--484", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20722", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jul 2005", } @Article{Darafsheh:2005:CFN, author = "Mohammad Reza Darafsheh and Ali Reza Ashrafi and Arash Darafsheh", title = "Computing the full nonrigid group of tetra-tert-butyltetrahedrane using wreath product", journal = j-IJQC, volume = "105", number = "5", pages = "485--492", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20721", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jul 2005", } @Article{Belkic:2005:FPT, author = "D{\v{z}}evad Belki{\'c} and Karen Belki{\'c}", title = "Fast {Pad{\'e}} transform for optimal quantification of time signals from magnetic resonance spectroscopy", journal = j-IJQC, volume = "105", number = "5", pages = "493--510", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20825", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2005", } @Article{Cheng:2005:DFT, author = "Hsiu-Yao Cheng and Shyang Chang", title = "Density functional theory of the iron--nitrosyl {$ (S = 3 / 2) $} complex", journal = j-IJQC, volume = "105", number = "5", pages = "511--517", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20734", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2005", } @Article{Ramirez-Ramirez:2005:TSF, author = "V{\'\i}ctor M. Ram{\'\i}rez-Ram{\'\i}rez and Ignacio Nebot-Gil", title = "Theoretical study of the formation reaction of the methyl vinyl ketone: {A} conformational approach", journal = j-IJQC, volume = "105", number = "5", pages = "518--526", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20723", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jul 2005", } @Article{Sun:2005:DIM, author = "Hao Sun and Yi-Zhen Tang and Zhan-Liang Wang and Xiu-Mei Pan and Ze-Sheng Li and Rong-Shun Wang", title = "{DFT} investigation of the mechanism of {CH$_2$CO} + {O($^3$P)} reaction", journal = j-IJQC, volume = "105", number = "5", pages = "527--532", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20725", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2005", } @Article{Ohrn:2005:I, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "105", number = "6", pages = "533--533", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20799", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Sep 2005", } @Article{Andre:2005:MCM, author = "Jean-Marie Andr{\'e}", title = "In memory of {Carl Moser}", journal = j-IJQC, volume = "105", number = "6", pages = "534--534", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20651", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2005", } @Article{Anonymous:2005:LPd, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "105", number = "6", pages = "535--552", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20800", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Sep 2005", } @Article{Jacquemin:2005:NRP, author = "Denis Jacquemin and Eric A. Perp{\`e}te and Jean-Marie Andr{\'e}", title = "{NLO} response of polymethineimine and polymethineimine\slash polyacetylene conformers: {Assessment} of electron correlation effects", journal = j-IJQC, volume = "105", number = "6", pages = "553--563", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20649", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2005", } @Article{Boettger:2005:RLF, author = "Jonathan C. Boettger and Asok K. Ray", title = "Relativistic {LCGTO-FF} calculations of quantum-size effects in plutonium films", journal = j-IJQC, volume = "105", number = "6", pages = "564--570", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20650", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 May 2005", } @Article{Nagao:2005:TSE, author = "Hidemi Nagao and Hiroyuki Kawabe", title = "Theoretical studies on effective interactions in two-band system", journal = j-IJQC, volume = "105", number = "6", pages = "571--579", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20737", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2005", } @Article{Liptak:2005:CDF, author = "Matthew D. Liptak and George C. Shields", title = "Comparison of density functional theory predictions of gas-phase deprotonation data", journal = j-IJQC, volume = "105", number = "6", pages = "580--587", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20686", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2005", } @Article{Sugiyama:2005:ESA, author = "Ayumu Sugiyama and Kimikazu Sugimori and Tomofumi Shuku and Taichi Nakamura and Hiroaki Saito and Hidemi Nagao and Hiroyuki Kawabe and Kiyoshi Nishikawa", title = "Electronic structure of the active site with two configurations of azurin", journal = j-IJQC, volume = "105", number = "6", pages = "588--595", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20783", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2005", } @Article{Sugimori:2005:TSM, author = "Kimikazu Sugimori and Tomoya Ito and Hidemi Nagao and Kiyoshi Nishikawa", title = "Theoretical study of multiphoton processes in diatomic molecules", journal = j-IJQC, volume = "105", number = "6", pages = "596--604", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20781", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2005", } @Article{Yamanaka:2005:QSC, author = "Shusuke Yamanaka and Ryo Takeda and Mitsuo Shoji and Yasutaka Kitagawa and Hiroaki Honda and Kizashi Yamaguchi", title = "Quantum spin correction scheme for ab initio spin-unrestricted solutions: {Multiple} bonds case", journal = j-IJQC, volume = "105", number = "6", pages = "605--614", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20738", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2005", } @Article{Takahata:2005:QDH, author = "Masahiro Takahata and Mitsuo Shoji and Hiroya Nitta and Ryo Takeda and Shusuke Yamanaka and Mitsutaka Okumura and Masayoshi Nakano and Kizashi Yamaguchi", title = "Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices", journal = j-IJQC, volume = "105", number = "6", pages = "615--627", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20801", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Sep 2005", } @Article{Shoji:2005:TCB, author = "M. Shoji and K. Koizumi and Y. Kitagawa and S. Yamanaka and T. Kawakami and M. Okumura and K. Yamaguchi", title = "Theory of chemical bonds in metalloenzymes {II}: {Hybrid-DFT} studies in iron--sulfur clusters", journal = j-IJQC, volume = "105", number = "6", pages = "628--644", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20804", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2005", } @Article{Oda:2005:SGS, author = "Akifumi Oda and Hidemi Nagao and Yasutaka Kitagawa and Yasuteru Shigeta and Mitsuo Shoji and Hiroya Nitta and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Search for the ground states of {Ising} spin clusters by using the genetic algorithms", journal = j-IJQC, volume = "105", number = "6", pages = "645--654", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20665", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Kawakami:2005:PMB, author = "Takashi Kawakami and Takeshi Taniguchi and Tomohiro Hamamoto and Yasutaka Kitagawa and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Possibilities of molecule-based spintoronics of {DNA} wires, sheets, and related materials", journal = j-IJQC, volume = "105", number = "6", pages = "655--671", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20739", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Li:2005:RGN, author = "Xiangzhu Li and Josef Paldus", title = "Recursive generation of natural orbitals in a truncated orbital space", journal = j-IJQC, volume = "105", number = "6", pages = "672--678", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20654", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2005", } @Article{Capelle:2005:SDF, author = "K. Capelle and Valter L. L{\'\i}bero", title = "Spin-density functional theory: {Some} open problems and application to inhomogeneous {Heisenberg} models", journal = j-IJQC, volume = "105", number = "6", pages = "679--686", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20740", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2005", } @Article{Yamanaka:2005:CBL, author = "S. Yamanaka and K. Koizumi and Y. Kitagawa and T. Kawakami and M. Okumura and K. Yamaguchi", title = "Chemical bonding, less screening, and {Hund}'s rule revisited", journal = j-IJQC, volume = "105", number = "6", pages = "687--700", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20784", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{March:2005:RDF, author = "N. H. March", title = "Relativistic density functional theory posed in terms of difference equations", journal = j-IJQC, volume = "105", number = "6", pages = "701--708", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20655", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Clementi:2005:CCC, author = "Enrico Clementi and Giorgina Corongiu", title = "Comments on computational chemistry: {From} diatomic molecules to large biochemical systems", journal = j-IJQC, volume = "105", number = "6", pages = "709--730", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20656", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2005", } @Article{Pena:2005:ESC, author = "J. J. Pe{\~n}a and M. A. Romero-Romo and J. Morales and J. L. L{\'o}pez-Bonilla", title = "Exactly solvable combined potentials and their isospectral partners from {SUSY}", journal = j-IJQC, volume = "105", number = "6", pages = "731--739", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20687", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Bacelo:2005:TMP, author = "Daniel E. Bacelo and R. C. {Binning, Jr.}", title = "Theoretical modeling of the peroxide stretch in {H$_2$O$_2$}, {F$_2$O$_2$}, and {Fe$_2$O$_4$}", journal = j-IJQC, volume = "105", number = "6", pages = "740--749", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20657", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2005", } @Article{Kawamura:2005:EID, author = "Minaru Kawamura and Takuji Morimoto and Takashi Kumaya and Ryuichi Sawae and Kenichi Takarabe and Yoshinori Manmoto", title = "Experimental investigation of decoherence in maximally entangled mixed states", journal = j-IJQC, volume = "105", number = "6", pages = "750--757", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20658", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2005", } @Article{Mori:2005:QCE, author = "Yoshiyuki Mori and Ryuichi Sawae and Minaru Kawamura and Toshio Sakata and Kenichi Takarabe", title = "Quantum circuits for an effective pure state in {NMR} quantum computer", journal = j-IJQC, volume = "105", number = "6", pages = "758--761", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20659", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jul 2005", } @Article{Salam:2005:GER, author = "A. Salam", title = "Generalized expressions for resonant excitation transfer and retarded dispersion energy shifts obtained using multipolar quantum electrodynamics", journal = j-IJQC, volume = "105", number = "6", pages = "762--766", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20699", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jul 2005", } @Article{Alford:2005:TEP, author = "J. T. Alford and B. A. Landis and J. W. Mintmire", title = "Theoretical elastic properties of single-walled carbon nanotubes", journal = j-IJQC, volume = "105", number = "6", pages = "767--771", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20660", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jun 2005", } @Article{Elizondo:2005:SMN, author = "S. L. Elizondo and J. W. Mintmire", title = "Simulations of metal nanowires", journal = j-IJQC, volume = "105", number = "6", pages = "772--780", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20661", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2005", } @Article{Adams:2005:CRF, author = "William H. Adams", title = "Convergence radii of five intermolecular perturbation theories applied to the interaction between two hydrogen atoms", journal = j-IJQC, volume = "105", number = "6", pages = "781--793", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20662", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jun 2005", } @Article{Recamier:2005:NRD, author = "J. R{\'e}camier and W. L. Moch{\'a}n and J. Maytorena", title = "Nonlinear response of a deformed oscillator", journal = j-IJQC, volume = "105", number = "6", pages = "794--802", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20663", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2005", } @Article{Ortiz:2005:ERS, author = "J. V. Ortiz", title = "An efficient, renormalized self-energy for calculating the electron binding energies of closed-shell molecules and anions", journal = j-IJQC, volume = "105", number = "6", pages = "803--808", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20664", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2005", } @Article{King:2005:SCB, author = "James W. King and Stephen P. Molnar", title = "Structural connotations of bioactivity in a series of organophosphinates", journal = j-IJQC, volume = "105", number = "6", pages = "809--816", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20770", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Borgh:2005:CSP, author = "M. Borgh and M. Toreblad and M. Koskinen and M. Manninen and S. {\AA}berg and S. M. Reimann", title = "Correlation and spin polarization in quantum dots: {Local} spin density functional theory revisited", journal = j-IJQC, volume = "105", number = "6", pages = "817--825", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20802", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2005", } @Article{Gront:2005:EPE, author = "Dominik Gront and Ulrich H. E. Hansmann and Andrzej Kolinski", title = "Exploring protein energy landscapes with hierarchical clustering", journal = j-IJQC, volume = "105", number = "6", pages = "826--830", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20741", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Corongiu:2005:HHM, author = "Giorgina Corongiu", title = "{HF}--{HL} method: {Combination} of {Hartree--Fock} and {Heitler--London} approximations", journal = j-IJQC, volume = "105", number = "6", pages = "831--838", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20782", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Larin:2005:EEF, author = "A. V. Larin and C. Hansenne and D. N. Trubnikov and D. P. Vercauteren", title = "Evaluation of electric field within pores of aluminophosphate sieves", journal = j-IJQC, volume = "105", number = "6", pages = "839--856", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20803", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Harris:2005:RRM, author = "Frank E. Harris", title = "Recurrence relations for matrix elements of few-body correlated wave functions", journal = j-IJQC, volume = "105", number = "6", pages = "857--865", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20682", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jun 2005", } @Article{Ulander:2005:UEC, author = "Johan Ulander and Anders Broo", title = "Use of empirical correction terms in calculating ionization constants", journal = j-IJQC, volume = "105", number = "6", pages = "866--874", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20683", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2005", } @Article{Korchowiec:2005:EMR, author = "Jacek Korchowiec and Feng Long Gu and Yuriko Aoki", title = "Elongation method at restricted open-shell {Hartree--Fock} level of theory", journal = j-IJQC, volume = "105", number = "6", pages = "875--882", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20684", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2005", } @Article{Squire:2005:QPT, author = "Richard H. Squire and Norman H. March", title = "Quantum phase transitions and superconductivity: {Proposal} for the phase diagram of alkali-doped fullerides and by universality {HTSC} including {Wigner} solids", journal = j-IJQC, volume = "105", number = "6", pages = "883--897", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20742", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2005", } @Article{Injan:2005:PAH, author = "Natcha Injan and Narong Pannorad and Michael Probst and Jumras Limtrakul", title = "Pyridine adsorbed on {H-Faujasite} zeolite: {Electrostatic} effect of the infinite crystal lattice calculated from a point charge representation", journal = j-IJQC, volume = "105", number = "6", pages = "898--905", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20805", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Buttiker:2005:IIM, author = "Markus B{\"u}ttiker and David S{\'a}nchez", title = "Interaction-induced magnetic field asymmetry of nonlinear mesoscopic electrical transport", journal = j-IJQC, volume = "105", number = "6", pages = "906--913", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20743", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Aug 2005", } @Article{McClellan:2005:ATH, author = "Joshua J. McClellan and Thomas F. Hughes and Rodney J. Bartlett", title = "Application of the transfer {Hamiltonian} formalism to high-energy model systems", journal = j-IJQC, volume = "105", number = "6", pages = "914--920", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20685", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jul 2005", } @Article{Khait:2005:TCM, author = "Yuriy G. Khait and Mark R. Hoffmann", title = "Table-{CI} with macroconfiguration approach for describing electronic states of molecules in intense radiation fields", journal = j-IJQC, volume = "105", number = "6", pages = "921--928", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20769", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Kedzuch:2005:AFM, author = "Stanislav Ked{\v{z}}uch and Mat{\'u}{\v{s}} Milko and Jozef Noga", title = "Alternative formulation of the matrix elements in {MP2-R12} theory", journal = j-IJQC, volume = "105", number = "6", pages = "929--936", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20744", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2005", } @Article{Pierdominici-Sottile:2005:QSS, author = "Gustavo Pierdominici-Sottile and Juli{\'a}n Echave and Juliana Palma", title = "Quantum study of the structure of the active site of methylamine dehydrogenase", journal = j-IJQC, volume = "105", number = "6", pages = "937--945", month = "????", year = "2005", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20726", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 09:42:51 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jul 2005", } @Article{Harris:2006:MMS, author = "Frank E. Harris", title = "Mathematical Methods and Symbolic Calculation in Chemistry and Chemical Biology --- Introduction", journal = j-IJQC, volume = "106", number = "1", pages = "1--2", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20806", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", MRclass = "82-06; 92-06; 92Exx; 68W30", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", ZMnumber = "Zbl 1188.82003", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Sep 2005", xxtitle = "Introduction", } @Article{Stillinger:2006:PHP, author = "Frank H. Stillinger", title = "Perspective: {An} historical perspective", journal = j-IJQC, volume = "106", number = "1", pages = "3--3", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20786", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Guiasu:2006:USC, author = "Silviu Guiasu", title = "Using symbolic computing in building probabilistic models for atoms", journal = j-IJQC, volume = "106", number = "1", pages = "4--26", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20745", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", keywords = "Mathematica symbolic-algebra system", onlinedate = "8 Aug 2005", } @Article{Muhandiramge:2006:SAS, author = "R. D. Muhandiramge and J. B. Wang", title = "Spin-adapted states: {A} basis for quantum dot structure calculation", journal = j-IJQC, volume = "106", number = "1", pages = "27--53", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20746", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Sep 2005", } @Article{Harris:2006:IFC, author = "Frank E. Harris and Hendrik J. Monkhorst", title = "Integrals for fully correlated {Gaussians} in relative coordinates", journal = j-IJQC, volume = "106", number = "1", pages = "54--64", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20794", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2005", } @Article{Safouhi:2006:SPL, author = "Hassan Safouhi and Ahmed Bouferguene", title = "Symbolic programming language in molecular multicenter integral problem", journal = j-IJQC, volume = "106", number = "1", pages = "65--78", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20704", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2005", } @Article{Piecuch:2006:ADP, author = "Piotr Piecuch and So Hirata and Karol Kowalski and Peng-Dong Fan and Theresa L. Windus", title = "Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods", journal = j-IJQC, volume = "106", number = "1", pages = "79--97", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20753", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2005", } @Article{Fritzsche:2006:APG, author = "S. Fritzsche", title = "Application of point-group symmetries in chemistry and physics: {A} computer-algebraic approach", journal = j-IJQC, volume = "106", number = "1", pages = "98--129", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20773", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2005", } @Article{Iung:2006:PPA, author = "Christophe Iung and Fabien Gatti", title = "Polyspherical parametrization of an {N}-atom system: {Principles} and applications", journal = j-IJQC, volume = "106", number = "1", pages = "130--151", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20728", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2005", } @Article{Wang:2006:USA, author = "Desheng Wang and Aron Kuppermann", title = "Use of symbolic algebra in the calculation of hyperspherical harmonics", journal = j-IJQC, volume = "106", number = "1", pages = "152--166", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20774", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Vail:2006:SCE, author = "Benjamin Vail and Damian Aris and Mihai Scarlete", title = "Symbolic computation engines and molecular modeling templates: {Maple}-assisted point group analysis of the vibrational activity of molecules", journal = j-IJQC, volume = "106", number = "1", pages = "167--175", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20772", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2005", } @Article{Coutsias:2006:RLC, author = "Evangelos A. Coutsias and Chaok Seok and Michael J. Wester and Ken A. Dill", title = "Resultants and loop closure", journal = j-IJQC, volume = "106", number = "1", pages = "176--189", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20751", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2005", } @Article{Emiris:2006:AAS, author = "Ioannis Z. Emiris and Epaminondas D. Fritzilas and Dinesh Manocha", title = "Algebraic algorithms for structure determination in biological chemistry", journal = j-IJQC, volume = "106", number = "1", pages = "190--210", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20703", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2005", } @Article{Lampman:2006:GDD, author = "Gary M. Lampman and James C. Aumiller", title = "Geometry of 1,3-dihalocyclobutanes by dipole moment analysis", journal = j-IJQC, volume = "106", number = "1", pages = "211--214", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20771", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Sep 2005", } @Article{Barnett:2006:MCG, author = "Michael P. Barnett and Joseph F. Capitani", title = "Modular chemical geometry and symbolic calculation", journal = j-IJQC, volume = "106", number = "1", pages = "215--227", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20807", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2005", } @Article{Fraser:2006:SMI, author = "Simon J. Fraser", title = "Symbolic methods for invariant manifolds in chemical kinetics", journal = j-IJQC, volume = "106", number = "1", pages = "228--243", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20702", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jul 2005", } @Article{Ratkiewicz:2006:AMG, author = "Artur Ratkiewicz and Thanh N. Truong", title = "Automated mechanism generation: {From} symbolic calculation to complex chemistry", journal = j-IJQC, volume = "106", number = "1", pages = "244--255", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20748", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Yildirim:2006:USN, author = "Necmettin Yildirim", title = "Use of symbolic and numeric computation techniques in analysis of biochemical reaction networks", journal = j-IJQC, volume = "106", number = "1", pages = "256--265", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20750", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Hydon:2006:ISM, author = "Peter E. Hydon", title = "Introduction to symmetry methods in the solution of differential equations that occur in chemistry and chemical biology", journal = j-IJQC, volume = "106", number = "1", pages = "266--277", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20749", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Hereman:2006:SCC, author = "Willy Hereman", title = "Symbolic computation of conservation laws of nonlinear partial differential equations in multi-dimensions", journal = j-IJQC, volume = "106", number = "1", pages = "278--299", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20727", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2005", } @Article{Boens:2006:CMI, author = "No{\"e}l Boens and Marcel Ameloot", title = "Compartmental modeling and identifiability analysis in photophysics: {Review}", journal = j-IJQC, volume = "106", number = "1", pages = "300--315", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20752", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Aug 2005", } @Article{Eick:2006:ACG, author = "Bettina Eick and Bernd Souvignier", title = "Algorithms for crystallographic groups", journal = j-IJQC, volume = "106", number = "1", pages = "316--343", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20747", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2005", } @Article{Guntert:2006:SNP, author = "Peter G{\"u}ntert", title = "Symbolic {NMR} product operator calculations", journal = j-IJQC, volume = "106", number = "1", pages = "344--350", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20754", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2005", } @Article{Barnett:2006:MMS, author = "Michael P. Barnett", title = "Mathematical methods and symbolic calculation in chemistry and chemical {biology---The} gathering momentum", journal = j-IJQC, volume = "106", number = "1", pages = "351--354", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20793", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Sep 2005", } @Article{Fletcher:2006:RFE, author = "G. D. Fletcher", title = "Recursion formula for electron repulsion integrals over {Hermite} polynomials", journal = j-IJQC, volume = "106", number = "2", pages = "355--360", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20763", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2005", } @Article{Putz:2006:SFE, author = "Mihai V. Putz", title = "Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory", journal = j-IJQC, volume = "106", number = "2", pages = "361--389", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20787", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2005", } @Article{Bandyopadhyay:2006:BDB, author = "S. K. Bandyopadhyay and K. Bhattacharyya", title = "Behavior of the {Dirichlet} boundary for wave functions in a class of singular potentials", journal = j-IJQC, volume = "106", number = "2", pages = "390--400", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20735", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Jul 2005", } @Article{Alvarez-Bajo:2006:GAC, author = "O. {\'A}lvarez-Bajo and R. Lemus", title = "General approach for the construction of hybrid orbitals", journal = j-IJQC, volume = "106", number = "2", pages = "401--414", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20755", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2005", } @Article{Singh:2006:LOK, author = "C. Amuba Singh and O. Babynanda Devi", title = "Ladder operators for the {Kratzer} oscillator and the {Morse} potential", journal = j-IJQC, volume = "106", number = "2", pages = "415--425", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20775", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2005", } @Article{Eu:2006:GWI, author = "Sen-Peng Eu and Bo-Yin Yang and Yeong-Nan Yeh", title = "Generalized {Wiener} indices in hexagonal chains", journal = j-IJQC, volume = "106", number = "2", pages = "426--435", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20732", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2005", } @Article{Proynov:2006:CMG, author = "Emil I. Proynov and Ajit J. Thakkar", title = "Is combining meta-{GGA} correlation functionals with the {OPTX} exchange functional useful?", journal = j-IJQC, volume = "106", number = "2", pages = "436--446", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20758", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2005", } @Article{Huang:2006:KEM, author = "Lulu Huang and Lou Massa and Jerome Karle", title = "Kernel energy method: {Basis} functions and quantum methods", journal = j-IJQC, volume = "106", number = "2", pages = "447--457", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20760", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Sep 2005", } @Article{Fraga:2006:SRE, author = "Serafin Fraga and Jos{\'e} M. {Garc{\'\i}a De La Vega} and Eric S. Fraga", title = "Schr{\"o}dinger--Riccati equation: {Feasibility} study for the {He}-isoelectronic series", journal = j-IJQC, volume = "106", number = "2", pages = "458--464", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20762", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2005", } @Article{Sil:2006:SPH, author = "A. N. Sil and P. K. Mukherjee", title = "Spectral properties of helium-like ions under strongly coupled plasma conditions", journal = j-IJQC, volume = "106", number = "2", pages = "465--477", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20733", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2005", } @Article{Burrows:2006:ESS, author = "B. L. Burrows and M. Cohen", title = "Exact solutions for spherically confined hydrogen-like atoms", journal = j-IJQC, volume = "106", number = "2", pages = "478--484", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20736", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2005", } @Article{Angulo:2006:BCF, author = "J. C. Angulo and E. Romera", title = "Bare {Coulomb} field and atomic reciprocal form factor", journal = j-IJQC, volume = "106", number = "2", pages = "485--489", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20767", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2005", } @Article{Liao:2006:EWZ, author = "Yi Liao and Zhong-Min Su and Yu-He Kan and Shu-Mei Yue and Jian-Fang Ma and Ji-Hua Yang", title = "Effect of water on zinc {(II)}, cadmium {(II)} complexes with pyridylimidazole: {Theoretical} study of stability and electronic spectrum", journal = j-IJQC, volume = "106", number = "2", pages = "490--500", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20756", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2005", } @Article{Shahu:2006:CSM, author = "Milena Shahu", title = "{CASSCF} study into the mechanism for predissociation of the allyl radical", journal = j-IJQC, volume = "106", number = "2", pages = "501--506", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20757", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Difley:2006:RAE, author = "Seth Difley and Jack Simons", title = "Role of angular electron pair correlation in stabilizing {C}", journal = j-IJQC, volume = "106", number = "2", pages = "507--513", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20777", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2005", } @Article{Zhou:2006:RCI, author = "Xin-Ming Zhou and Zheng-Yu Zhou and Qun-Yan Wu and Abraham F. Jalbout and Nan Zhang", title = "Reaction of {CH$_3$O$_2$} and {HO$_2$}: {Ab} initio characterization of dimer structure and vibrational mode analysis for reaction mechanisms", journal = j-IJQC, volume = "106", number = "2", pages = "514--525", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20766", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2005", } @Article{Wu:2006:SEG, author = "Shi Wu and Qiwen Teng", title = "Studies of equilibrium geometries and electronic spectra for {C$_{78}$O$_4$}", journal = j-IJQC, volume = "106", number = "2", pages = "526--532", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20761", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Sep 2005", } @Article{Amovilli:2006:FPS, author = "Claudio Amovilli and Norman H. March", title = "{Feynman} propagator and {Slater} sum for a model {Hamiltonian} motivated by {H} in an intense magnetic field", journal = j-IJQC, volume = "106", number = "2", pages = "533--541", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20776", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Oct 2005", } @Article{Cabrera-Vivas:2006:TSS, author = "B. M. Cabrera-Vivas and Flor P. Pineda and S. Garc{\'\i}a-Hidalgo and M. G. M{\'u}{\~n}oz-Arenas and F. J. Mel{\'e}ndez and Y. Reyes-Ortega and Juan Carlos Ram{\'\i}rez", title = "Theoretical study of structural features of endo, exo double bonds and side chain in 14$ \alpha $-demethylation of lanosterol", journal = j-IJQC, volume = "106", number = "2", pages = "542--549", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20778", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Zotev:2006:CNM, author = "V. S. Zotev", title = "Comment on {``New} methods for old {Coulomb} few-body problems''", journal = j-IJQC, volume = "106", number = "2", pages = "550--551", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20764", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2005", } @Article{Harris:2006:RCN, author = "Frank E. Harris and Alexei M. Frolov and Vedene H. {Smith, Jr.}", title = "Re: {Comment} on {``New} methods for old {Coulomb} few-body problems''", journal = j-IJQC, volume = "106", number = "2", pages = "552--553", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20765", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Sep 2005", } @Article{Soriano-Correa:2006:EEP, author = "Catalina Soriano-Correa and Ang{\'e}lica Raya and Juan F. S{\'a}nchez-Ruiz and Rodolfo O. Esquivel", title = "Erratum: {Electronic and physicochemical properties of selected nitrofurans: A theoretical study International Journal of Quantum Chemistry (2005) 104(4) 491--496}", journal = j-IJQC, volume = "106", number = "2", pages = "554--554", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20857", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Soriano-Correa:2005:EPP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Oct 2005", } @Article{Evangelisti:2006:P, author = "Stefano Evangelisti and Thierry Leininger", title = "Preface", journal = j-IJQC, volume = "106", number = "3", pages = "555--555", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20841", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Anonymous:2006:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "106", number = "3", pages = "556--564", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20842", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Loverix:2006:QCS, author = "Stefan Loverix and Wim Versees and Jan Steyaert and Paul Geerlings", title = "Quantum chemical study of leaving group activation in {{\em T. vivax}} nucleoside hydrolase", journal = j-IJQC, volume = "106", number = "3", pages = "565--570", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20785", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Tokmachev:2006:GFA, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff", title = "Group functions approach based on the combination of strictly local geminals and molecular orbitals", journal = j-IJQC, volume = "106", number = "3", pages = "571--587", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20795", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2005", } @Article{Champagne:2006:DFT, author = "Beno{\^\i}t Champagne and Val{\'e}rie Cavillot and Jean-Marie Andr{\'e} and Philippe Fran{\c{c}}ois and Ard{\'e}chir Momtaz", title = "Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for {Ziegler--Natta} polymerization", journal = j-IJQC, volume = "106", number = "3", pages = "588--598", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20796", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2005", } @Article{Quinet:2006:TDD, author = "Olivier Quinet and Beno{\^\i}t Champagne and Stan J. A. {Van Gisbergen}", title = "Time-dependent density functional theory simulation of hyper-{Raman} spectra", journal = j-IJQC, volume = "106", number = "3", pages = "599--608", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20797", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Pitarch-Ruiz:2006:RCD, author = "J. Pitarch-Ruiz and C. J. Calzado and S. Evangelisti and D. Maynau", title = "Reduction of the {CI} dimension based on the use of local orbitals: {Application} to conjugated systems and excited states", journal = j-IJQC, volume = "106", number = "3", pages = "609--622", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20798", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Garcia:2006:MMP, author = "Ernesto Garcia and Carlos S{\'a}nchez and Aurelio Rodr{\'\i}guez and Antonio Lagan{\`a}", title = "{MEP}--{MPE} potential energy surface for the {Cl} + {CH$_4$} $ \rightarrow $ {HCl} + {CH$_3$} reaction", journal = j-IJQC, volume = "106", number = "3", pages = "623--630", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20808", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Oct 2005", } @Article{Cacciatore:2006:SMD, author = "M. Cacciatore and M. Rutigliano", title = "Semiclassical molecular dynamics simulation of surface processes: {Application} to the hydrogen atom recombination on graphite", journal = j-IJQC, volume = "106", number = "3", pages = "631--635", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20809", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Walewski:2006:SDE, author = "{\L}. Walewski and D. Krachtus and S. Fischer and J. C. Smith and P. Ba{\l}a and B. Lesyng", title = "{SCC}-{DFTB} energy barriers for single and double proton transfer processes in the model molecular systems malonaldehyde and porphycene", journal = j-IJQC, volume = "106", number = "3", pages = "636--640", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20810", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Dottorini:2006:PBL, author = "T. Dottorini and P. Cozzini", title = "Probing the binding of ligands to estrogen receptor using an empirical system", journal = j-IJQC, volume = "106", number = "3", pages = "641--646", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20811", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Sep 2005", } @Article{Cozzini:2006:WHE, author = "Pietro Cozzini and Micaela Fornabaio and Andrea Mozzarelli and Francesca Spyrakis and Glen E. Kellogg and Donald J. Abraham", title = "Water: {How} to evaluate its contribution in protein--ligand interactions", journal = j-IJQC, volume = "106", number = "3", pages = "647--651", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20812", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2005", } @Article{Cordeiro:2006:DMT, author = "J. M. M. Cordeiro", title = "Dynamics of meso and thermo citrate synthases with implicit solvation", journal = j-IJQC, volume = "106", number = "3", pages = "652--658", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20826", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2005", } @Article{Corral:2006:ABX, author = "In{\'e}s Corral and Otilia M{\'o} and Manuel Y{\'a}{\~n}ez", title = "Analysis of the bonding in {XH$_3$Cu$^+$ (X $=$ B, Al, Ga)} complexes", journal = j-IJQC, volume = "106", number = "3", pages = "659--663", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20827", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2005", } @Article{Gorecki:2006:PQD, author = "Adam Gorecki and Piotr Bala and Bogdan Lesyng", title = "Parallelization of the quantum dynamics code for cluster architecture and its applications to the {Gross--Pitaevskii} equation", journal = j-IJQC, volume = "106", number = "3", pages = "664--669", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20828", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2005", } @Article{Lasorne:2006:QDS, author = "B. Lasorne and M. C. Bacchus-Montabonel and N. Vaeck and M. Desouter-Lecomte", title = "Quantum dynamics simulations of photodissociation reactions", journal = j-IJQC, volume = "106", number = "3", pages = "670--675", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20829", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Leblanc:2006:FAR, author = "Marie Leblanc and Didier Siri and Sylvain R. A. Marque and Sandra Grimaldi and Denis Bertin and Paul Tordo", title = "$ \beta $-Fragmentation of alkoxyl radicals: {Natural} bond orbital analysis", journal = j-IJQC, volume = "106", number = "3", pages = "676--685", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20830", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Oct 2005", } @Article{Angeli:2006:DEV, author = "Celestino Angeli and Stefano Borini and Alex Cavallini and Mirko Cestari and Renzo Cimiraglia and Lara Ferrighi and Manuel Sparta", title = "Developments in the $n$-electron valence state perturbation theory", journal = j-IJQC, volume = "106", number = "3", pages = "686--691", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20831", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Tacke:2006:RMC, author = "Matthias Tacke and Rosaria Leyden and Laurence P. Cuffe", title = "Reactions of methyllithium with {CO} and {CNMe}: {Theoretical} study", journal = j-IJQC, volume = "106", number = "3", pages = "692--696", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20832", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Yavari:2006:IMO, author = "Issa Yavari and Farough Nasiri and Hoorieh Djahaniani and Arash Jabbari", title = "Ab initio molecular orbital study of conformational properties of cyclohexyne, cycloheptyne, and cyclooctyne", journal = j-IJQC, volume = "106", number = "3", pages = "697--703", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20833", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Oct 2005", } @Article{Derat:2006:RDS, author = "Etienne Derat and James Bouquant and Philippe Bertus and Jan Szymoniak and St{\'e}phane Humbel", title = "Reactivity of dialkylzirconium species and solvent polarity", journal = j-IJQC, volume = "106", number = "3", pages = "704--711", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20834", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Oct 2005", } @Article{Torrens:2006:COS, author = "Francisco Torrens", title = "Calculations of organic-solvent dispersions of single-wall carbon nanotubes", journal = j-IJQC, volume = "106", number = "3", pages = "712--718", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20835", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Oct 2005", } @Article{Gaudel-Siri:2006:RTH, author = "Anouk Gaudel-Siri and Jean-Marc Pons and Nathalie Pi{\'e}tri and Isabelle Tamburelli-Couturier and Jean-Pierre Aycard", title = "Reaction of trimethylsilylketene with {HCl}: {Mechanistic} study", journal = j-IJQC, volume = "106", number = "3", pages = "719--726", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20836", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Carissan:2006:WCW, author = "Yannick Carissan and Fabienne Bessac and Fabienne Alary and Jean-Louis Heully and Romuald Poteau", title = "What can we do with an effective group potential?", journal = j-IJQC, volume = "106", number = "3", pages = "727--733", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20837", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Oct 2005", } @Article{Castet:2006:OSD, author = "Fr{\'e}d{\'e}ric Castet and Laurent Ducasse and Alain Fritsch", title = "From organic superconductors to {DNA}: {Fragment} orbital-based model", journal = j-IJQC, volume = "106", number = "3", pages = "734--746", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20838", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Oct 2005", } @Article{Aranyosiova:2006:IHB, author = "Monika Aranyosiov{\'a} and Ol'ga Voll{\'a}rov{\'a} and J{\'a}n Benko and Ivan {\v{c}}ernu{\v{s}}{\'a}k", title = "Intramolecular hydrogen bonds in thiolato-, sulfenato-, and {sulfinato-Co(III)} complexes", journal = j-IJQC, volume = "106", number = "3", pages = "747--763", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20839", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Oct 2005", } @Article{Fromager:2006:ESC, author = "Emmanuel Fromager and Christian Teichteil and Laurent Maron", title = "Extraction of shape-consistent spin-orbit pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom", journal = j-IJQC, volume = "106", number = "3", pages = "764--771", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20840", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2005", } @Article{Anonymous:2006:LHL, author = "Anonymous", title = "Lulu {Huang}, {Lou Massa}, {Jerome Karle}, {``Kernel} energy method illustrated with peptides,'' {Internationl Journal} of {Quantum Chemistry} (2005) 103(6) 808--817", journal = j-IJQC, volume = "106", number = "3", pages = "772--772", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20847", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2005", } @Article{Franz:2006:MSM, author = "Jan Franz", title = "Multi-state multi-reference {M{\o}ller--Plesset} second-order perturbation theory for molecular calculations", journal = j-IJQC, volume = "106", number = "4", pages = "773--786", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20848", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2005", } @Article{Thompson:2006:TIB, author = "David C. Thompson and Paul W. Ayers", title = "Thinking inside the box: {Novel} linear scaling algorithm for {Coulomb} potential evaluation", journal = j-IJQC, volume = "106", number = "4", pages = "787--794", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20849", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Kalogiratou:2006:CEO, author = "Z. Kalogiratou and Th. Monovasilis and T. E. Simos", title = "Computation of the eigenvalues of the one-dimensional {Schr{\"o}dinger} equation by symplectic methods", journal = j-IJQC, volume = "106", number = "4", pages = "795--802", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20816", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Sep 2005", } @Article{Shimazaki:2006:TSM, author = "Tomomi Shimazaki and Koichi Yamashita", title = "Theoretical study of molecular conduction: {I}. {Effective Green}'s function based on perturbation theory", journal = j-IJQC, volume = "106", number = "4", pages = "803--813", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20819", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Sep 2005", } @Article{Kar:2006:BSH, author = "Sabyasachi Kar and Y. K. Ho", title = "Bound states of helium atom in dense plasmas", journal = j-IJQC, volume = "106", number = "4", pages = "814--822", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20822", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Estrada:2006:ABM, author = "Ernesto Estrada and Juan A. Rodr{\'\i}guez-Vel{\'a}zquez and Milan Randi{\'c}", title = "Atomic branching in molecules", journal = j-IJQC, volume = "106", number = "4", pages = "823--832", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20850", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Nov 2005", } @Article{Gogtas:2006:QWPa, author = "Fahrettin Gogtas and Niyazi Bulut", title = "Quantum wave packet study of {N($^2$D) $+$ H$_2$} reactive scattering", journal = j-IJQC, volume = "106", number = "4", pages = "833--838", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20846", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Huang:2006:SPR, author = "Zhi-Xiang Huang and Xian-Liang Wu", title = "Symplectic partitioned {Runge--Kutta} scheme for {Maxwell}'s equations", journal = j-IJQC, volume = "106", number = "4", pages = "839--842", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20852", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Kar:2006:CCU, author = "Tapas Kar and Steve Scheiner", title = "Cooperativity of conventional and unconventional hydrogen bonds involving imidazole", journal = j-IJQC, volume = "106", number = "4", pages = "843--851", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20854", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Nov 2005", } @Article{Elango:2006:AEE, author = "M. Elango and R. Parthasarathi and V. Subramanian and P. K. Chattaraj", title = "Alkylation of enolates: {An} electrophilicity perspective", journal = j-IJQC, volume = "106", number = "4", pages = "852--862", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20844", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2005", } @Article{Abu-Eittah:2006:TID, author = "Rafie H. Abu-Eittah and Adel A. Mohamed and Ahmed M. Al-Omar", title = "Theoretical investigation of the decomposition of acyl azides: {Molecular} orbital treatment", journal = j-IJQC, volume = "106", number = "4", pages = "863--875", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20792", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Shchavlev:2006:DCS, author = "Andrew E. Shchavlev and Alexei N. Pankratov and Alexei V. Shalabay", title = "{DFT} computational studies on rotation barriers, tautomerism, intramolecular hydrogen bond, and solvent effects in 8-hydroxyquinoline", journal = j-IJQC, volume = "106", number = "4", pages = "876--886", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20759", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Goswami:2006:TSS, author = "Biplab Goswami and Chanchal Ghosh and Sougata Pal and Pranab Sarkar", title = "Theoretical studies of structural and electronic properties of {Al$_n$As$_n$} clusters", journal = j-IJQC, volume = "106", number = "4", pages = "887--893", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20820", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Sep 2005", } @Article{Sun:2006:TSM, author = "Hao Sun and Hong-Qing He and Bo Hong and Ying-Fei Chang and Zhe An and Rong-Shun Wang", title = "Theoretical study of the mechanism of {CH$_2$CO} + {CN} reaction", journal = j-IJQC, volume = "106", number = "4", pages = "894--905", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20780", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Mendizabal:2006:CSA, author = "Fernando Mendizabal and Dana Reyes and Claudio Olea-Azar", title = "Complexes self-associate by hydrogen bonding and metallophilic attraction: {Theoretical} study", journal = j-IJQC, volume = "106", number = "4", pages = "906--912", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20814", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Sen:2006:ISE, author = "Kakali Sen and Samita Basu and Dhananjay Bhattacharyya", title = "Ab initio studies on excited state intramolecular electron transfer in 4-amino-{N}-methylphthalimide and 3-amino-{N}-methylphthalimide", journal = j-IJQC, volume = "106", number = "4", pages = "913--927", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20866", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Nov 2005", } @Article{Vila:2006:HBI, author = "Antonio Vila and Ricardo A. Mosquera", title = "Are the hydrogen bonds involving sulfur bases inverse or anomalous?", journal = j-IJQC, volume = "106", number = "4", pages = "928--934", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20853", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Du:2006:CDH, author = "Dongmei Du and Zhengyu Zhou", title = "Chiral discrimination in hydrogen-bonded complexes of hydrogen peroxide with methyl hydroperoxide: {Theoretical} study", journal = j-IJQC, volume = "106", number = "4", pages = "935--942", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20790", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Muniz:2006:HMC, author = "E. P. Muniz and F. E. Jorge", title = "{HF} and {MP2} calculations on {CN$^-$}, {N$_2$}, {AlF}, {SiO}, {PN}, {SC}, {ClB}, and {P$_2$} using correlated molecular wave functions", journal = j-IJQC, volume = "106", number = "4", pages = "943--951", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20791", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Sep 2005", } @Article{Shinoda:2006:RRO, author = "Hiroyuki Shinoda and Yoshihiro Mori and Mineyuki Mizuguchi", title = "Reinvestigation into the ring-opening process of monochloroethylene oxide by quantum chemical calculations", journal = j-IJQC, volume = "106", number = "4", pages = "952--959", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20843", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Qu:2006:ESS, author = "Yuhui Qu and Wanyong Ma and Xiufang Bian and Hongwei Tang and Weixing Tian", title = "Electronic structure and stability of {BP} clusters: theoretical calculations for {(BP)$_n$} $ (n = 2 {\rm - -}4)$", journal = j-IJQC, volume = "106", number = "4", pages = "960--967", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20818", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Sep 2005", } @Article{Guo:2006:GPG, author = "Ling Guo and Haishun Wu", title = "Gallium phosphides {GA$_m$P$_n$} $ (m + n = 2 {\rm - -}5)$ and their anions: {Structures}, electron affinities, and vibrational frequencies", journal = j-IJQC, volume = "106", number = "4", pages = "968--980", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20779", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Lohr:2006:SHM, author = "Lawrence L. Lohr and S. M. Blinder", title = "Semiempirical hyperspherical model for {$^4$He$_N$} clusters", journal = j-IJQC, volume = "106", number = "4", pages = "981--985", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20845", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Dunne:2006:QCF, author = "Lawrence J. Dunne and Anna-Karin Axelsson and Neil McN. Alford and Jonathan Breeze and Xavi Aupi and Erkki J. Br{\"a}ndas", title = "Quasi-classical fluctuation--dissipation description of dielectric loss in oxides with implications for quantum information processing", journal = j-IJQC, volume = "106", number = "4", pages = "986--993", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20789", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Romeike:2006:CIM, author = "C. Romeike and M. R. Wegewijs and W. Wenzel and M. Ruben and H. Schoeller", title = "Charge-induced modulation of magnetic interactions in a $ [2 \times 2] $ metal-organic grid complex", journal = j-IJQC, volume = "106", number = "4", pages = "994--1000", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20824", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Selvarengan:2006:TSC, author = "P. Selvarengan and P. Kolandaivel", title = "Theoretical study of {CH{\ldots}O} hydrogen bond in proton transfer reaction of glycine", journal = j-IJQC, volume = "106", number = "4", pages = "1001--1008", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20817", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Ventura:2006:EBT, author = "E. Ventura and S. A. {Do Monte} and W. Fragoso and C. F. Braga and R. C. M. U. Ara{\'u}jo", title = "Effects of $ \pi $ bond type, backbone size, and halogen on structural and spectroscopic properties of hydrogen-bonded complexes of the {X H} {\ldots} $ \pi $ type between alkenes or alkynes and haloacids {(HF and HCl)}", journal = j-IJQC, volume = "106", number = "4", pages = "1009--1019", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20823", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2005", } @Article{Sun:2006:ESP, author = "Mengtao Sun", title = "Excited state properties of the chromophore of the {asFP595} chromoprotein: {2D} and {3D} theoretical analyses", journal = j-IJQC, volume = "106", number = "4", pages = "1020--1026", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20815", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2005", } @Article{Solimannejad:2006:NSO, author = "Mohammad Solimannejad and Seyed Kamran Moayedi and Majid Tavakoli", title = "Nonperturbative solutions for one-dimensional {Schr{\"o}dinger} equation with position-dependent mass", journal = j-IJQC, volume = "106", number = "5", pages = "1027--1031", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20861", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Douvropoulos:2006:SPI, author = "Theodosios G. Douvropoulos and Cleanthes A. Nicolaides", title = "Semiclassical path integral theory of a double-well potential in an electric field", journal = j-IJQC, volume = "106", number = "5", pages = "1032--1042", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20865", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Nagy:2006:HEG, author = "{\'A}. Nagy", title = "Hierarchy of equations in the generalized density functional theory", journal = j-IJQC, volume = "106", number = "5", pages = "1043--1051", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20872", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2005", } @Article{Yamaguchi:2006:BHM, author = "K. Yamaguchi and M. Nakano and H. Nagao and M. Okumura and S. Yamanaka and T. Kawakami and S. Yamada and D. Yamaki and Y. Kitagawa and R. Takeda and H. Nitta", title = "{$N$}-band {Hubbard} models. {III}. {Boson--fermion} and interaction--boson models for {high-T$_c$} superconductivity", journal = j-IJQC, volume = "106", number = "5", pages = "1052--1075", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20851", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2005", } @Article{Zhang:2006:IQC, author = "Weichao Zhang and Benni Du", title = "Ab initio quantum chemical studies of reaction mechanism for {CN} with {CH$_2$CO}", journal = j-IJQC, volume = "106", number = "5", pages = "1076--1085", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20884", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2005", } @Article{Li:2006:ISR, author = "X. Li and Y. Zhao and X. Jing and F. Liu and F. Hao", title = "Ab initio study of {Rg$_2$I$^-$ (Rg $=$ Ar, Kr, Xe)}", journal = j-IJQC, volume = "106", number = "5", pages = "1086--1092", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20871", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2005", } @Article{Piris:2006:NAT, author = "Mario Piris", title = "A new approach for the two-electron cumulant in natural orbital functional theory", journal = j-IJQC, volume = "106", number = "5", pages = "1093--1104", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20858", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Rakityansky:2006:ACI, author = "S. A. Rakityansky and N. Elander", title = "Analyzing the contribution of individual resonance poles of the {$S$}-matrix to two-channel scattering", journal = j-IJQC, volume = "106", number = "5", pages = "1105--1129", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20859", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Soscun:2006:BSD, author = "Humberto Sosc{\'u}n and Olga Castellano and Yaneth Berm{\'u}dez and Carlos Toro and Nestor Cubill{\'a}n and Alan Hinchliffe and Xuan Nguyen Phu", title = "{B3LYP} study of the dipole moment and the static dipole (hyper)polarizabilities of para-nitroaniline in gas phase", journal = j-IJQC, volume = "106", number = "5", pages = "1130--1137", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20821", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2005", } @Article{Wang:2006:FAD, author = "Yan-Qiu Wang and Jing-Yi Zhu and Li Wang and Shu-Lin Cong", title = "Field-assisted dissociative ionization of {CH$_2$I$_2$} induced by femtosecond laser field", journal = j-IJQC, volume = "106", number = "5", pages = "1138--1144", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20874", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2005", } @Article{Xiao:2006:TSI, author = "Hua Xiao and Bei Feng-Li and Wang Xin and Yang Xu-Jie and Lu Lu-De", title = "Theoretical study of initiated reaction mechanism of polymerization of maleic anhydride catalyzed by {OH$^{-1}$} anion", journal = j-IJQC, volume = "106", number = "5", pages = "1145--1152", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20864", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Penotti:2006:ESB, author = "Fabio E. Penotti", title = "Electronic structure of {BeH$_2$}", journal = j-IJQC, volume = "106", number = "5", pages = "1153--1159", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20868", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2005", } @Article{Jalkanen:2006:UVS, author = "K. J. Jalkanen and V. W{\"u}rtz J{\"u}rgensen and A. Claussen and A. Rahim and G. M. Jensen and R. C. Wade and F. Nardi and C. Jung and I. M. Degtyarenko and R. M. Nieminen and F. Herrmann and M. Knapp-Mohammady and T. A. Niehaus and K. Frimand and S. Suhai", title = "Use of vibrational spectroscopy to study protein and {DNA} structure, hydration, and binding of biomolecules: {A} combined theoretical and experimental approach", journal = j-IJQC, volume = "106", number = "5", pages = "1160--1198", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20863", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2005", } @Article{Yang:2006:BSR, author = "Yong Yang and Weijun Zhang and Xiaoming Gao", title = "Blue-shifted and red-shifted hydrogen bonds: {Theoretical} study of the {CH$_3$CHO\dottedbond{}HNO} complexes", journal = j-IJQC, volume = "106", number = "5", pages = "1199--1207", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20873", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2005", } @Article{Martin:2006:DTN, author = "Bodo Martin and Timothy Clark", title = "Dispersion treatment for {NDDO}-based semiempirical {MO} techniques", journal = j-IJQC, volume = "106", number = "5", pages = "1208--1216", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20856", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2005", } @Article{Rao:2006:PAF, author = "J. Srinivasa Rao and G. Narahari Sastry", title = "Proton affinity of five-membered heterocyclic amines: {Assessment} of computational procedures", journal = j-IJQC, volume = "106", number = "5", pages = "1217--1224", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20862", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Apostolova:2006:FCF, author = "E. S. Apostolova", title = "Fe({CO})$_4$ flexible as a two-level system avoided conical intersection", journal = j-IJQC, volume = "106", number = "5", pages = "1225--1236", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20860", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2005", } @Article{Bharatam:2006:PES, author = "P. V. Bharatam and Amita and D. Kaur and P. Senthil Kumar", title = "Potential energy surface of thionylimide", journal = j-IJQC, volume = "106", number = "5", pages = "1237--1249", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20876", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2005", } @Article{Guo:2006:DFS, author = "Ling Guo and Hai-Shun Wu", title = "Density functional study of structural and electronic properties of {Al$_n$N} $ (1 \leq n \leq 12)$ clusters", journal = j-IJQC, volume = "106", number = "5", pages = "1250--1257", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20870", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2005", } @Article{Srivastava:2006:NCO, author = "Vipin Srivastava and A. Ramesh Naidu", title = "New classes of orthogonal polynomials", journal = j-IJQC, volume = "106", number = "5", pages = "1258--1266", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20890", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2005", } @Article{Mei:2006:THB, author = "Ye Mei and Emilia L. Wu and K. L. Han and J. Z. H. Zhang", title = "Treating hydrogen bonding in ab initio calculation of biopolymers", journal = j-IJQC, volume = "106", number = "5", pages = "1267--1276", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20875", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2005", } @Article{Bernardi:2006:TSW, author = "R. C. Bernardi and D. E. B. Gomes and P. G. Pascutti and A. S. Ito and A. T. Ota", title = "Theoretical studies on water--tetracaine interaction", journal = j-IJQC, volume = "106", number = "5", pages = "1277--1282", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20881", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2005", } @Article{Anonymous:2006:ZKT, author = "Anonymous", title = "{Z. Kalogiratou}, {Th. Monovasilis}, {T. E. Simos}, {Computation} of the eigenvalues of the one-dimensional {Schr{\"o}dinger} equation by symplectic methods, {International Journal of Quantum Chemistry} (2006) {\bf 106}(4) 795--802", journal = j-IJQC, volume = "106", number = "5", pages = "1283--1283", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20877", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jan 2006", } @Article{Vayssilov:2006:P, author = "Georgi Vayssilov and Tzonka Mineva", title = "Preface", journal = j-IJQC, volume = "106", number = "6", pages = "1285--1285", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20904", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Anonymous:2006:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "106", number = "6", pages = "1286--1290", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20905", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Kondov:2006:CST, author = "Ivan Kondov and Haobin Wang and Michael Thoss", title = "Computational study of titanium {(IV)} complexes with organic chromophores", journal = j-IJQC, volume = "106", number = "6", pages = "1291--1303", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20885", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2005", } @Article{Mihaylov:2006:TSS, author = "Tzvetan Mihaylov and Ivelina Georgieva and G{\"u}nther Bauer and Irena Kostova and Ilia Manolov and Natasha Trendafilova", title = "Theoretical study of the substituent effect on the intramolecular hydrogen bonds in di(4-hydroxycoumarin) derivatives", journal = j-IJQC, volume = "106", number = "6", pages = "1304--1315", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20886", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2005", } @Article{Georgieva:2006:CES, author = "Miglena K. Georgieva and Evelina A. Velcheva", title = "Computational and experimental studies on the {IR} spectra and structure of the simplest nitriles {(C$_1$ and C$_2$)}, their anions, and radicals", journal = j-IJQC, volume = "106", number = "6", pages = "1316--1322", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20887", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2005", } @Article{Vitnik:2006:MOI, author = "{\v{Z}}eljko J. Vitnik and Vesna D. Kiricojevi{\'c} and Milovan D. Ivanovi{\'c} and Ivan O. Jurani{\'c}", title = "Molecular orbital investigation of various reaction pathways in reaction of ketones with bromoform", journal = j-IJQC, volume = "106", number = "6", pages = "1323--1329", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20888", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2005", } @Article{Constantinescu:2006:CSM, author = "Mircea Constantinescu and Daniela Ivanov", title = "Computational study of maleamic acid cyclodehydration with acetic anhydride", journal = j-IJQC, volume = "106", number = "6", pages = "1330--1337", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20889", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2005", } @Article{Daskalova:2006:CSE, author = "Lalka I. Daskalova and Ivan Binev", title = "Computational study of energies and structures of 2,4,6-pyrimidinetrione and its anions", journal = j-IJQC, volume = "106", number = "6", pages = "1338--1345", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20891", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Rangelov:2006:QCM, author = "Miroslav A. Rangelov and Georgi N. Vayssilov and Dimiter D. Petkov", title = "Quantum chemical model study of the acyl migration in $ 2^\prime $ (3$^\prime $)-formylnucleosides", journal = j-IJQC, volume = "106", number = "6", pages = "1346--1356", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20892", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Nathaniel:2006:DFS, author = "Rachel Nathaniel and Tzonka Mineva and Rositca Nikolova and Anka Bojilova", title = "Density functional study of the interaction of 3-($ \omega $-bromoacetyl)coumarin with phosphites", journal = j-IJQC, volume = "106", number = "6", pages = "1357--1366", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20893", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Matanovic:2006:AVS, author = "I. Matanovi{\'c} and N. Do{\v{s}}li{\'c}", title = "Anharmonic vibrational spectra of acetylacetone", journal = j-IJQC, volume = "106", number = "6", pages = "1367--1374", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20894", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Zhechkov:2006:PGP, author = "Lyuben Zhechkov and Thomas Heine and Gotthard Seifert", title = "Physisorption of {N$_2$} on graphene platelets: {An Ab} initio study", journal = j-IJQC, volume = "106", number = "6", pages = "1375--1382", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20895", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Ivanova:2006:ESI, author = "A. Ivanova and G. Madjarova and A. Tadjer and N. Gospodinova", title = "Effect of solvation and intermolecular interactions on the structure and optical properties of {PANI} oligomers", journal = j-IJQC, volume = "106", number = "6", pages = "1383--1395", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20896", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Mineva:2006:OHT, author = "Tzonka Mineva and Thomas Heine", title = "Orbital hardness tensors from hydrogen through xenon from {Kohn--Sham} perturbed orbitals", journal = j-IJQC, volume = "106", number = "6", pages = "1396--1405", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20897", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Rusu:2006:MTS, author = "T. Rusu and V. Bulacovschi", title = "Multiobjective {Tabu Search} method used in chemistry", journal = j-IJQC, volume = "106", number = "6", pages = "1406--1412", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20898", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Ogurtsov:2006:MMP, author = "I. Ya. Ogurtsov and I. Balan and G. Munteanu", title = "Multipole moments and polarizability of molecular systems with {D$_{3h}$} symmetry in orbitally degenerate states", journal = j-IJQC, volume = "106", number = "6", pages = "1413--1418", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20899", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Drakova:2006:TTD, author = "D. Drakova and M. Nedjalkova and G. Doyen", title = "Theory of tip-dependent imaging of adsorbates in the {STM}: {CO} on {Cu(111)}", journal = j-IJQC, volume = "106", number = "6", pages = "1419--1431", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20900", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Pinto-Bazurco:2006:QQI, author = "Mariano Pinto-Bazurco and Ivanka Tsakovska and Ilza Pajeva", title = "{QSAR} and {3D QSAR} of inhibitors of the epidermal growth factor receptor", journal = j-IJQC, volume = "106", number = "6", pages = "1432--1444", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20901", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Curteanu:2006:NNB, author = "Silvia Curteanu and Corneliu Petrila", title = "Neural network-based modeling for semi-batch and nonisothermal free radical polymerization", journal = j-IJQC, volume = "106", number = "6", pages = "1445--1456", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20902", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Ionescu:2006:TSS, author = "Sorana Ionescu and Carmen C. Diaconu and Mihaela Hillebrand", title = "Theoretical study of some verapamil derivatives", journal = j-IJQC, volume = "106", number = "6", pages = "1457--1464", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20903", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Dec 2005", } @Article{Ishimoto:2006:AEV, author = "Takayoshi Ishimoto and Masanori Tachikawa and Umpei Nagashima", title = "Analysis of exponent values in {Gaussian}-type functions for development of protonic and deuteronic basis functions", journal = j-IJQC, volume = "106", number = "7", pages = "1465--1476", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20932", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Umezawa:2006:ROB, author = "Naoto Umezawa and Toyohiro Chikyow", title = "Role of the one-body {Jastrow} factor in the transcorrelated self-consistent field equation", journal = j-IJQC, volume = "106", number = "7", pages = "1477--1486", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20931", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Ayers:2006:NCR, author = "Paul W. Ayers and Ernest R. Davidson", title = "Necessary conditions for the {$N$}-representability of pair distribution functions", journal = j-IJQC, volume = "106", number = "7", pages = "1487--1498", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20880", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Kohout:2006:ASE, author = "M. Kohout and F. R. Wagner and Y. Grin", title = "Atomic shells from the electron localizability in momentum space", journal = j-IJQC, volume = "106", number = "7", pages = "1499--1507", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20925", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jan 2006", } @Article{Liu:2006:DST, author = "Feng-Ling Liu and Ai-Ming Du and Wei-Ling Guo and Yu-Qing Zhai and Shuai Feng and Su-Jing Wang", title = "{DFT} study of three {C$_{22}$H$_{14}$} isomers of tripentaprismane", journal = j-IJQC, volume = "106", number = "7", pages = "1508--1515", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20923", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Cardoen:2006:FHF, author = "Wim Cardoen and Jack Simons and Robert J. Gdanitz", title = "{F $+$ H$_2$ $ \rightarrow $ FH $+$ H} potential energy surface: {Construction} of the reference configuration state function space and {MR-ACPF-2} results", journal = j-IJQC, volume = "106", number = "7", pages = "1516--1527", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20935", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Yin:2006:DCR, author = "Wenjuan Yin and Shihai Yan and Mei Qin and Zhiqiang Li and Yuxiang Bu", title = "Different catalysis role of in-loop and out-of-loop waters in assisting {HNS\slash HSN} proton transfer isomerizations: {Bridging} vs. surrounding effect", journal = j-IJQC, volume = "106", number = "7", pages = "1528--1543", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20920", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2006", } @Article{Xu:2006:FES, author = "L. N. Xu and L. L. Zhang and Z. Guo and L. X. Zhou", title = "Full electronic structure calculation of the biological activity in {P173L} enzyme", journal = j-IJQC, volume = "106", number = "7", pages = "1544--1550", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20915", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Zhang:2006:TSM, author = "Yi-Quan Zhang and Cheng-Lin Luo", title = "Theoretical study of the magnetic exchange coupling behavior substituting {Cr(III)} with {Mo(III)} in cyano-bridged transition metal complexes", journal = j-IJQC, volume = "106", number = "7", pages = "1551--1560", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20882", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Xu:2006:LHE, author = "Xiao Juan Xu and He Ming Xiao and Xiu Fang Ma and Xue Hai Ju", title = "Looking for high-energy density compounds among hexaazaadamantane derivatives with {CN}, {NC}, and {ONO$_2$} groups", journal = j-IJQC, volume = "106", number = "7", pages = "1561--1568", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20909", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Meng:2006:DFS, author = "Qingxi Meng and Ming Li and Jinsheng Zhang and Wei Shen", title = "Density function studies on the {PtCl$_2$}-catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes", journal = j-IJQC, volume = "106", number = "7", pages = "1569--1579", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20936", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Rodriguez:2006:CES, author = "Ana M. Rodr{\'\i}guez and Joseph C. P. Koo and Dante E. Rojas and N{\'e}lida M. Peruchena and Ricardo D. Enriz", title = "Conformational and electronic study of {N}-acetyl-{L}-isoleucine-{N}-methylamide using {DFT} and {IPCM} calculations", journal = j-IJQC, volume = "106", number = "7", pages = "1580--1595", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20883", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Topal:2006:CSS, author = "Kevser G{\"o}{\c{c}}men Topal and Canan Unaleroglu and Viktorya Aviyente", title = "Computational study of the synthesis of benzoin derivatives from benzil", journal = j-IJQC, volume = "106", number = "7", pages = "1596--1610", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20879", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Cundari:2006:CHV, author = "Thomas R. Cundari and Aaron W. Pierpont and Hassan Raba{\^a}", title = "Carbon hydrogen versus carbon heteroatom activation by a high-valent zirconium-imido complex", journal = j-IJQC, volume = "106", number = "7", pages = "1611--1619", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20908", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Yang:2006:SQT, author = "Ciann-Dong Yang", title = "Solving quantum trajectories in {Coulomb} potential by quantum {Hamilton--Jacobi} theory", journal = j-IJQC, volume = "106", number = "7", pages = "1620--1639", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20878", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2005", } @Article{Chen:2006:TIT, author = "Shyh-Jong Chen and Cheng Chen and Yaw-Shun Hong", title = "Theoretical influence of third molecule on reaction channels of weakly bound complex {CO$_2$} {\ldots} {HF} systems", journal = j-IJQC, volume = "106", number = "7", pages = "1640--1652", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20906", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Sun:2006:CMS, author = "Ying-Xin Sun and Yi Ren and Ning-Bew Wong and San-Yan Chu and Ying Xue", title = "Comprehensive mechanistic study of ion pair {S$_N$} 2 reactions of lithium isocyanate and methyl halides", journal = j-IJQC, volume = "106", number = "7", pages = "1653--1663", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20914", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Lu:2006:TSE, author = "Shen-Zhuang Lu", title = "Theoretical study of electric field-induced intramolecular electron transfer in donor--acceptor pairs via the rigid space and their suitability as molecular electronic devices", journal = j-IJQC, volume = "106", number = "7", pages = "1664--1671", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20911", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Li:2006:TSR, author = "Lai-Cai Li and Yan Zheng and Dong Zha and An-Min Tian and Ming-Hou Xu", title = "Theoretical studies on the reaction mechanism of {CH$_2$CH} radical with {HNCO}", journal = j-IJQC, volume = "106", number = "7", pages = "1672--1682", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20917", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Kushwaha:2006:BDU, author = "P. S. Kushwaha and P. C. Mishra", title = "Binding of {$^3$O$_2$} and {$^1$O$_2$} to dyes used in photodynamic therapy in gas phase and aqueous media", journal = j-IJQC, volume = "106", number = "7", pages = "1683--1696", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20919", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Datta:2006:SCH, author = "Ayan Datta and Swapan K. Pati", title = "Stability of cyclic {(H$_2$O)$_n$} clusters within molecular solids: {Role} of aromaticity", journal = j-IJQC, volume = "106", number = "7", pages = "1697--1702", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20907", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Montanari:2006:IEC, author = "B. Montanari and B. Civalleri and C. M. Zicovich-Wilson and R. Dovesi", title = "Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum {($ \alpha $-Al$_2$O$_3$)}", journal = j-IJQC, volume = "106", number = "7", pages = "1703--1714", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20938", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Stashans:2006:EAS, author = "Arvids Stashans and Ricardo Viteri and Javier Torres", title = "Ethanol adsorption on {SrTiO$_3$} surfaces", journal = j-IJQC, volume = "106", number = "7", pages = "1715--1719", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20922", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Micha:2006:QDT, author = "David A. Micha", title = "Quantum dynamics with trajectories. {Introduction} to quantum hydrodynamics", journal = j-IJQC, volume = "106", number = "7", pages = "1720--1720", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20945", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Maroulis:2006:CBD, author = "George Maroulis", title = "Comment on {``B3LYP density functional study on spectroscopic properties of CuO$^-$ and CuS$^-$''}", journal = j-IJQC, volume = "106", number = "7", pages = "1721--1721", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20927", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Midda:2005:BDF}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Zhang:2006:TMH, author = "Yi-Liang Zhang and Zhong-Zhi Yang", title = "Tautomerism and the maximum hardness principle", journal = j-IJQC, volume = "106", number = "8", pages = "1723--1735", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20952", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2006", } @Article{Makowski:2006:ARN, author = "Marcin Makowski and Marek T. Pawlikowski", title = "Absorption, resonance, and near-resonance {Raman} studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self-consistent field methods", journal = j-IJQC, volume = "106", number = "8", pages = "1736--1748", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20941", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2006", } @Article{Liao:2006:RSS, author = "Bo Liao and Jiawei Luo and Renfa Li and Wen Zhu", title = "{RNA} secondary structure {2D} graphical representation without degeneracy", journal = j-IJQC, volume = "106", number = "8", pages = "1749--1755", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20928", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Guo:2006:HWV, author = "Xiaofeng Guo and D. J. Klein and Weigen Yan and Yeong-Nan Yeh", title = "Hyper-{Wiener} vector, {Wiener} matrix sequence, and {Wiener} polynomial sequence of a graph", journal = j-IJQC, volume = "106", number = "8", pages = "1756--1761", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20958", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2006", } @Article{Liu:2006:CAD, author = "Shubin Liu", title = "Conditions for accurate description of the electron density of atoms and molecules", journal = j-IJQC, volume = "106", number = "8", pages = "1762--1768", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20963", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Grinberg:2006:PIT, author = "Horacio Grinberg", title = "Population inversion, temperature, and photon distributions of the generalized fermionic {Ising} ferromagnetic model: {Path}-integral representation of the spin system", journal = j-IJQC, volume = "106", number = "8", pages = "1769--1781", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20975", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Mar 2006", } @Article{Ou:2006:CCT, author = "Jianping Ou", title = "Conjugated chemical trees with minimal energy and prescribed diameter", journal = j-IJQC, volume = "106", number = "8", pages = "1782--1785", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20983", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Mar 2006", } @Article{Panin:2006:EFS, author = "A. I. Panin", title = "Electronic {Fock} space as associative superalgebra", journal = j-IJQC, volume = "106", number = "8", pages = "1786--1794", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20950", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jan 2006", } @Article{Kryachko:2006:PRA, author = "Eugene S. Kryachko", title = "On the proof by reductio ad absurdum of the {Hohenberg--Kohn} theorem for ensembles of fractionally occupied states of {Coulomb} systems", journal = j-IJQC, volume = "106", number = "8", pages = "1795--1798", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20970", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Mar 2006", } @Article{Agacino:2006:APE, author = "Esther Agacino and Ricardo Gait{\'a}n and Italo Menconi", title = "Acidity predictions in an electron propagator approach", journal = j-IJQC, volume = "106", number = "8", pages = "1799--1808", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20953", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Polavarapu:2006:QMP, author = "Prasad L. Polavarapu", title = "Quantum mechanical predictions of chiroptical vibrational properties", journal = j-IJQC, volume = "106", number = "8", pages = "1809--1814", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20942", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Zhang:2006:HOS, author = "Xin Zhang and Ke-Li Han", title = "High-order symplectic integration in quasi-classical trajectory simulation: {Case} study for {O($^1$D)} + {H$_2$}", journal = j-IJQC, volume = "106", number = "8", pages = "1815--1819", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20929", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Alexander:2006:VRE, author = "S. A. Alexander and R. L. Coldwell", title = "Vibrational--rotational energies of all {H$_2$} isotopomers using {Monte Carlo} methods", journal = j-IJQC, volume = "106", number = "8", pages = "1820--1826", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20939", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Du:2006:IMS, author = "Benni Du and Weichao Zhang", title = "Ab initio {MO} study of potential energy surface of {NH$_2$} with {CN} reaction", journal = j-IJQC, volume = "106", number = "8", pages = "1827--1843", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20976", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Mar 2006", } @Article{Luo:2006:RMR, author = "Xiaoling Luo and Dianyong Tang and Ming Li", title = "Revealing the mechanism of {Rh(I)-catalyzed} hydroformylation of 4-pyridylethene derivatives: {DFT} study", journal = j-IJQC, volume = "106", number = "8", pages = "1844--1852", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20913", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Wathelet:2006:APE, author = "Val{\'e}rie Wathelet and Julien Preat and Micha{\"e}l Bouhy and Mich{\`e}le Fontaine and Eric A. Perp{\`e}te and Jean-Marie Andr{\'e} and Denis Jacquemin", title = "Assessment of {PBE0} for evaluating the absorption spectra of carbonyl molecules", journal = j-IJQC, volume = "106", number = "8", pages = "1853--1859", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20982", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Mar 2006", } @Article{Guan:2006:DFS, author = "Wei Guan and Li-Kai Yan and Zhong-Min Su and En-Bo Wang and Xiao-Hong Wang", title = "Density functional study of protonation sites of {$ \alpha $-{Keggin}} isopolyanions", journal = j-IJQC, volume = "106", number = "8", pages = "1860--1864", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20965", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Mar 2006", } @Article{Kruger:2006:PUS, author = "Thomas Kr{\"u}ger", title = "Periodane---An unexpectedly stable molecule of unique composition", journal = j-IJQC, volume = "106", number = "8", pages = "1865--1869", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20948", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Zhang:2006:TSH, author = "Aihua Zhang and Lan Li and Shujuan Sun and Zonghe Li", title = "Theoretical studies of the hydrolysis reaction of {$ 5^\prime $-AMP}", journal = j-IJQC, volume = "106", number = "8", pages = "1870--1877", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20946", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Sun:2006:RMC, author = "Shujuan Sun and Lan Li and Zonghe Li", title = "Radical-mediated cytosine and 5-methylcytosine hydrolytic deamination reactions", journal = j-IJQC, volume = "106", number = "8", pages = "1878--1884", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20955", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2006", } @Article{Palafox:2006:IRS, author = "M. A. Palafox and V. K. Rastogi and Lalit Mittal and W. Kiefer and H. P. Mital", title = "{IR} and {Raman} spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3-aminobenzonitrile molecule", journal = j-IJQC, volume = "106", number = "8", pages = "1885--1901", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20916", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2006", } @Article{Tan:2006:TSG, author = "Xiaojun Tan and Ping Li and Xiuli Yang and Dangsheng Wang", title = "Theoretical studies of the geometries of {H$_2$GeNaF} an its insertion reaction with {R\bond{}H (R $=$ F, OH, NH$_2$, CH$_3$)}", journal = j-IJQC, volume = "106", number = "8", pages = "1902--1906", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20961", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Azevedo:2006:IEF, author = "S{\'e}rgio Azevedo and Fernando de Brito Mota", title = "Influence of the electric field on {BN} conical structures", journal = j-IJQC, volume = "106", number = "8", pages = "1907--1911", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20934", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2006", } @Article{Bartha:2006:DFC, author = "F. Bartha and I. A. Howard and P. Geerlings and C. {Van Alsenoy} and D. Vanderzande and T. J. Cleij and F. Bog{\'a}r", title = "Density functional crystal orbital study of cyano-substituted poly(para-phenylene-vinylene) and poly(quinoxaline-vinylene)", journal = j-IJQC, volume = "106", number = "8", pages = "1912--1923", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20937", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Imamura:2006:MDC, author = "Akira Imamura and Yuriko Aoki", title = "Molecular design of a $ \pi $-conjugated single-chain electronically conductive polymer", journal = j-IJQC, volume = "106", number = "8", pages = "1924--1933", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20957", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Ding:2006:ELN, author = "Fu-Jiang Ding and Yun-Qing He and Ke-Qing Zhao", title = "Extrapolation of the linear and nonlinear polarizabilities from ab initio finite oligomer calculations", journal = j-IJQC, volume = "106", number = "8", pages = "1934--1942", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20926", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Nikitina:2006:MIE, author = "E. Nikitina and V. Sulimov and F. Grigoriev and O. Kondakova and S. Luschekina", title = "Mixed implicit\slash explicit solvation models in quantum mechanical calculations of binding enthalpy for protein--ligand complexes", journal = j-IJQC, volume = "106", number = "8", pages = "1943--1963", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20943", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Yan:2006:MMT, author = "Liuming Yan and Jorge M. Seminario", title = "Moletronics modeling toward molecular potentials", journal = j-IJQC, volume = "106", number = "8", pages = "1964--1969", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20949", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Wilson:2006:BR, author = "S. Wilson", title = "Book review", journal = j-IJQC, volume = "106", number = "8", pages = "1970--1974", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20951", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2006", } @Article{Arnason:2006:CRE, author = "Ingvar Arnason and {\'A}g{\'u}st Kvaran and Andras Bodi", title = "Comment on {``Relative Energies, Stereoelectronic Interactions, and Conformational Interconversion in Silacycloalkanes''}", journal = j-IJQC, volume = "106", number = "8", pages = "1975--1978", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20959", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Freeman:2004:RES}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Gogtas:2006:QWPb, author = "Fahrettin G{\"o}gtas", title = "Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for {H$^+$} $+$ {LiH} $ \rightarrow $ {Li} $+$ {H} reaction", journal = j-IJQC, volume = "106", number = "9", pages = "1979--1985", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20990", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2006", } @Article{Fernandez:2006:AFM, author = "J. J. Fern{\'a}ndez and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez and J. Fern{\'a}ndez Rico", title = "Auxiliary functions for molecular integrals with {Slater}-type orbitals. {I}. {Translation} methods", journal = j-IJQC, volume = "106", number = "9", pages = "1986--1997", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21002", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Mar 2006", } @Article{Wang:2006:GMC, author = "Weiping Wang and Bo Liao and Tianming Wang and Wen Zhu", title = "A graphical method to construct a phylogenetic tree", journal = j-IJQC, volume = "106", number = "9", pages = "1998--2005", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21001", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Mar 2006", } @Article{Taveira:2006:MCC, author = "A. M. A. Taveira and L. M. Brescansin and A. M. Machado and M.-T. Lee", title = "Multi-channel coupling effects for electronic excitations leading to the {b\,$^3 \Sigma $}, {a\,$^3 \Sigma $}, and {c\,$^3 \Pi_u$} states of {H$_2$}", journal = j-IJQC, volume = "106", number = "9", pages = "2006--2013", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21006", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Mar 2006", } @Article{DelRe:2006:MLA, author = "Giuseppe {Del Re} and Amedeo Capobianco", title = "{MO}-{LCAO} approach and ab initio computations", journal = j-IJQC, volume = "106", number = "9", pages = "2014--2025", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20971", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2006", } @Article{Toulouse:2006:SRV, author = "Julien Toulouse and Paola Gori-Giorgi and Andreas Savin", title = "Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals", journal = j-IJQC, volume = "106", number = "9", pages = "2026--2034", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20813", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2005", } @Article{Godfrey-Kittle:2006:EDM, author = "Andrew Godfrey-Kittle and Mauricio Cafiero", title = "Evaluation of {DFT} methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene", journal = j-IJQC, volume = "106", number = "9", pages = "2035--2043", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20969", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2006", } @Article{Barrera:2006:DIR, author = "Mauricio Barrera and Fernando Zuloaga", title = "Determination of the ionic radii by means of the {Kohn--Sham} potential: {Identification} of the chemical potential", journal = j-IJQC, volume = "106", number = "9", pages = "2044--2053", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20968", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Mar 2006", } @Article{VonOertzen:2006:DRT, author = "G. U. {Von Oertzen} and A. R. Gerson", title = "{O} deficiency in the rutile {TiO$_2$} (110) surface: {Ab} initio quantum chemical investigation of the electronic properties", journal = j-IJQC, volume = "106", number = "9", pages = "2054--2064", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21007", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2006", } @Article{Bruhn:2006:LPA, author = "George Bruhn and Ernest R. Davidson and Istvan Mayer and Aurora E. Clark", title = "{L{\"o}wdin} population analysis with and without rotational invariance", journal = j-IJQC, volume = "106", number = "9", pages = "2065--2072", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20981", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2006", } @Article{Lu:2006:DCI, author = "Jinfeng Lu and Songling Zhu and Zhengyu Zhou and Qunyan Wu and Gang Zhao", title = "{DFT} calculations of the ionization potentials and electron affinities of serinamide", journal = j-IJQC, volume = "106", number = "9", pages = "2073--2081", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20918", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2006", } @Article{Zhang:2006:TSR, author = "Liqun Zhang and Zhengyu Zhou and Dongmei Du and Pei Yuan", title = "Theoretical study of the reaction mechanism of proton transfer in glycinamide", journal = j-IJQC, volume = "106", number = "9", pages = "2082--2089", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20924", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2006", } @Article{Destefani:2006:RUH, author = "C. F. Destefani and J. D. M. Vianna and G. E. Marques", title = "Restricted and unrestricted {Hartree--Fock} approaches applied to spherical quantum dots in a magnetic field", journal = j-IJQC, volume = "106", number = "9", pages = "2090--2099", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20984", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2006", } @Article{Sunel:2006:ELM, author = "N. S{\"u}nel and E. Rizao{\v{g}}lu and K. Harigaya and O. {\"O}zsoy", title = "Effects of {Lagrangian} multipliers on {SWCNT} in real space", journal = j-IJQC, volume = "106", number = "9", pages = "2100--2106", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20994", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2006", } @Article{Henriques:2006:CSS, author = "Elsa S. Henriques and Marco A. C. Nascimento and Maria Jo{\~a}o Ramos", title = "Computational study of some benzamidine-based inhibitors of thrombin-like snake venom proteinases", journal = j-IJQC, volume = "106", number = "9", pages = "2107--2121", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20999", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Mar 2006", } @Article{Liu:2006:TSR, author = "Ying Liu and Wenqing Liu and Yong Yang and Jianguo Liu", title = "Theoretical study of the red- and blue-shifted hydrogen bonds of nitroxyl and acetylene dimers", journal = j-IJQC, volume = "106", number = "9", pages = "2122--2128", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21000", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2006", } @Article{Costa:2006:KSA, author = "Luiz Ant{\^o}nio S. Costa and Trevor W. Hambley and Willian R. Rocha and Wagner B. {De Almeida} and H{\'e}lio F. {Dos Santos}", title = "Kinetics and structural aspects of the cisplatin interactions with guanine: {A} quantum mechanical description", journal = j-IJQC, volume = "106", number = "9", pages = "2129--2144", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20979", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2006", } @Article{Gineityte:2006:SOE, author = "V. Gineityte", title = "Second-order effects in the {H{\"u}ckel} model of perturbed alternant hydrocarbons and their coincidence for specific one- and two-center perturbations", journal = j-IJQC, volume = "106", number = "9", pages = "2145--2160", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20978", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Mar 2006", } @Article{Cao:2006:PMB, author = "Zexing Cao and Xi Jin and Zhaohui Zhou and Qianer Zhang", title = "Protonation of metal-bound $ \alpha $-hydroxycarboxylate ligand and implication for the role of homocitrate in nitrogenase: {Computational} study of the oxy-bidentate chelate ring opening", journal = j-IJQC, volume = "106", number = "9", pages = "2161--2168", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20987", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Mar 2006", } @Article{Deumens:2006:BR, author = "Erik Deumens", title = "Book review", journal = j-IJQC, volume = "106", number = "9", pages = "2169--2169", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20972", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2006", } @Article{Tchougreeff:2006:I, author = "Andrei L. Tchougr{\'e}eff", title = "Introduction", journal = j-IJQC, volume = "106", number = "10", pages = "2171--2172", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21070", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Evarestov:2006:DSS, author = "R. A. Evarestov and E. A. Kotomin and Yu. F. Zhukovskii", title = "{DFT} study of a single {$F$} center in cubic {SrTiO$_3$} perovskite", journal = j-IJQC, volume = "106", number = "10", pages = "2173--2183", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20855", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Nov 2005", } @Article{Nemukhin:2006:MDB, author = "A. V. Nemukhin and B. L. Grigorenko and I. A. Topol and S. K. Burt", title = "Modeling dioxygen binding to the non-heme iron-containing enzymes", journal = j-IJQC, volume = "106", number = "10", pages = "2184--2190", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20910", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jan 2006", } @Article{Evarestov:2006:ICA, author = "R. A. Evarestov and I. I. Tupitsyn and A. V. Bandura and V. E. Alexandrov", title = "Ab initio calculations and analysis of chemical bonding in {SrTiO$_3$} and {SrZrO$_3$} cubic crystals", journal = j-IJQC, volume = "106", number = "10", pages = "2191--2200", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20869", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Nov 2005", } @Article{Yurenev:2006:ELH, author = "P. V. Yurenev and A. V. Scherbinin and V. I. Pupyshev", title = "Energy levels of the hydrogen atom in a cylindrical cavity", journal = j-IJQC, volume = "106", number = "10", pages = "2201--2207", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20867", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2005", } @Article{Moskovsky:2006:IRE, author = "A. A. Moskovsky and V. V. Vanovschi and S. S. Konyukhov and A. V. Nemukhin", title = "Implementation of the replica-exchange molecular dynamics method for rigid bodies", journal = j-IJQC, volume = "106", number = "10", pages = "2208--2213", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20940", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2006", } @Article{Irgibaeva:2006:IMR, author = "I. S. Irgibaeva", title = "Ab initio modeling of reaction of primary aliphatic diamines with {CS$_2$} in alkaline medium", journal = j-IJQC, volume = "106", number = "10", pages = "2214--2221", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20944", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jan 2006", } @Article{Slanina:2006:EES, author = "Zden{\v{e}}k Slanina and Shyi-Long Lee and Filip Uhl{\'\i}k and Ludwik Adamowicz and Shigeru Nagase", title = "Excited electronic states and relative stabilities of {C$_{80}$} isomers", journal = j-IJQC, volume = "106", number = "10", pages = "2222--2228", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20912", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2006", } @Article{Subbotina:2006:CDP, author = "Julia O. Subbotina and V. A. Bakulev and R. Herges and W. M. F. Fabian", title = "1,7-Cyclization of 1-diazo-2,4-pentadiene and its heteroanalogues: {DFT} study", journal = j-IJQC, volume = "106", number = "10", pages = "2229--2235", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20947", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Buzko:2006:IDS, author = "Vladimir Y. Buzko and Igor V. Sukhno and Margarita B. Buzko and Julia O. Subbotina", title = "Ab initio and {DFT} study of {Y$^{3+}$} hydration", journal = j-IJQC, volume = "106", number = "10", pages = "2236--2244", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20930", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jan 2006", } @Article{Balakina:2006:SEG, author = "Marina Yu. Balakina and Sergey E. Nefediev", title = "Solvent effect on geometry and nonlinear optical response of conjugated organic molecules", journal = j-IJQC, volume = "106", number = "10", pages = "2245--2253", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20980", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2006", } @Article{Cheranovskii:2006:EST, author = "V. O. Cheranovskii and A. A. Chovpan and E. V. Ezerskaya and I. {\"O}zkan", title = "Energy spectrum and thermodynamics of anisotropic spin-1\slash 2 two-leg ladder", journal = j-IJQC, volume = "106", number = "10", pages = "2254--2261", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20998", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Mar 2006", } @Article{Deineka:2006:MHH, author = "G. B. Deineka", title = "{$2$D} model of {H$^+$} and {H(1s)} collision: {Application} to charge transfer", journal = j-IJQC, volume = "106", number = "10", pages = "2262--2267", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20933", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jan 2006", } @Article{Darkhovskii:2006:MPH, author = "M. B. Darkhovskii and A. M. Tokmachev and A. L. Tchougr{\'e}eff", title = "{MNDO} parameterized hybrid {SLG\slash SCF} method as used for molecular modeling of {Zn(II)} complexes", journal = j-IJQC, volume = "106", number = "10", pages = "2268--2280", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20956", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2006", } @Article{Nesterenko:2006:FSC, author = "N. S. Nesterenko and A. V. Avdey and A. Yu Ermilov", title = "{FTIR} study of the {CO} adsorption over {Pt\slash MFI} catalysts: {Ab} initio interpretation", journal = j-IJQC, volume = "106", number = "10", pages = "2281--2289", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20997", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Mar 2006", } @Article{Yuryeva:2006:DMO, author = "Elmira I. Yuryeva", title = "{$ X_\alpha $-DVM} modelling of oxygen transport in {YBa$_2$Cu$_3$O$_{7 - \delta }$} and {SrFeO$_3$}", journal = j-IJQC, volume = "106", number = "10", pages = "2290--2296", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21027", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2006", } @Article{Dolin:2006:LTS, author = "S. P. Dolin and A. A. Khrulev and E. V. Polyakov and T. Yu. Mikhailova and A. A. Levin", title = "Low-temperature structural phase transitions in crystalline bromo and iodo 9-hydroxyphenalenone derivatives: {Quantum} chemistry employment", journal = j-IJQC, volume = "106", number = "10", pages = "2297--2304", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21082", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2006", } @Article{Leszczynski:2006:P, author = "Jerzy Leszczynski", title = "Preface", journal = j-IJQC, volume = "106", number = "11", pages = "2305--2305", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21083", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2006", } @Article{Fliegl:2006:ITC, author = "Heike Fliegl and Christof H{\"a}ttig and Wim Klopper", title = "Inclusion of the {(T)} triples correction into the linear-$ r_{12} $ corrected coupled-cluster model {CCSD(R12)}", journal = j-IJQC, volume = "106", number = "11", pages = "2306--2317", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20991", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Safouhi:2006:EMI, author = "Hassan Safouhi and Ahmed Bouferguene", title = "Extrapolation methods for improving convergence of spherical {Bessel} integrals for the two-center {Coulomb} integrals", journal = j-IJQC, volume = "106", number = "11", pages = "2318--2323", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21026", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Apr 2006", } @Article{Vadapalli:2006:ECC, author = "Ravi K. Vadapalli and J. W. Mintmire", title = "Endohedral carbon chains in chiral single-wall carbon nanotubes", journal = j-IJQC, volume = "106", number = "11", pages = "2324--2330", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21005", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Blice-Baum:2006:CSS, author = "Anna Blice-Baum and Aaron {Van Dyke} and Ian Sigmon and E. Alan Salter and Andrzej Wierzbicki and Y. Pocker and Greg T. Spyridis", title = "Computational and spectroscopic studies concerning the solvatochromic behavior of 1,3-disubstituted azulenes", journal = j-IJQC, volume = "106", number = "11", pages = "2331--2338", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20989", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Mar 2006", } @Article{Fuentes-Cabrera:2006:AIC, author = "Miguel Fuentes-Cabrera and Pawel Lipkowski and Oscar Huertas and Bobby G. Sumpter and Modesto Orozco and F. Javier Luque and Jack C. Wells and Jerzy Leszczynski", title = "Aromaticity-induced changes in electronic properties of size-expanded {DNA} bases: {Case} of {xC}", journal = j-IJQC, volume = "106", number = "11", pages = "2339--2346", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20966", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2006", } @Article{Jin:2006:CDR, author = "Ping Jin and Jane S. Murray and Peter Politzer", title = "Computational determination of the relative polarizabilities of molecular components", journal = j-IJQC, volume = "106", number = "11", pages = "2347--2355", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20974", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Ford-Green:2006:CSP, author = "Jason Ford-Green and D. Majumdar and Jerzy Leszczynski", title = "Conformational studies on parathion", journal = j-IJQC, volume = "106", number = "11", pages = "2356--2365", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20977", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Allen:2006:III, author = "Reeshemah N. Allen and M. K. Shukla and Jerzy Leszczynski", title = "Ab initio insight on the interaction of ascorbate with {Li$^+$}, {Na$^+$}, {K$^+$}, {Be$^{2+}$}, {Mg$^{2+}$}, and {Ca$^{2+}$} metal cations", journal = j-IJQC, volume = "106", number = "11", pages = "2366--2372", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20973", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Harkless:2006:MDT, author = "J. A. W. Harkless and K. K. Irikura", title = "Multi-determinant trial functions in the determination of the dissociation energy of the beryllium dimer: {Quantum Monte Carlo} study", journal = j-IJQC, volume = "106", number = "11", pages = "2373--2378", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21014", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Apr 2006", } @Article{Freeman:2006:STG, author = "Fillmore Freeman and Mahshid Gomarooni", title = "Singlet--triplet gaps and insertion reactions of aminocyanocarbenes: {A} computational study of hydrogen cyanide covalent dimers", journal = j-IJQC, volume = "106", number = "11", pages = "2379--2389", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21024", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2006", } @Article{Freeman:2006:SRH, author = "Fillmore Freeman and Radha M. Bathala and Jessica E. Cavillo and Angela C. Huang and Tara K. Jackson and Angelica Zavala Lopez-Mercado and Sandy Phung and Jenny Suh and Diego O. {Valencia, Jr.}", title = "[2,3]-sigmatropic rearrangements of hydrogen and alkyl 3-propenyl sulfoxides: {A} computational study", journal = j-IJQC, volume = "106", number = "11", pages = "2390--2397", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21067", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2006", } @Article{Bouferguene:2006:GBQ, author = "Ahmed Bouferguene and Hassan Safouhi", title = "{Gauss--Bessel} quadrature: {A} tool for the evaluation of {Barnett--Coulson}\slash {L{\"o}wdin} functions", journal = j-IJQC, volume = "106", number = "11", pages = "2398--2407", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21079", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2006", } @Article{Broer:2006:P, author = "Ria Broer and Joop van Lenthe", title = "Preface", journal = j-IJQC, volume = "106", number = "12", pages = "2409--2409", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21091", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2006", } @Article{Broer:2006:MJG, author = "Ria Broer and Joop van Lenthe", title = "In memory of {Jaap G}. {Snijders} (1951--2003)", journal = j-IJQC, volume = "106", number = "12", pages = "2410--2411", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21037", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Apr 2006", } @Article{Anonymous:2006:BJG, author = "Anonymous", title = "Bibliography of {Jaap G}. {Snijders} 1977--2005: {List} of publications", journal = j-IJQC, volume = "106", number = "12", pages = "2412--2421", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21092", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2006", } @Article{Barysz:2006:SHH, author = "Maria Barysz and Dariusz K{\l}odziera and Jerzy Leszczy{\'n}ski and Aleksander Bilewicz", title = "Structure and hydrolysis of the heavy alkaline earth cations: {Relativistic} studies", journal = j-IJQC, volume = "106", number = "12", pages = "2422--2427", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21038", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 May 2006", } @Article{Guerra:2006:OIC, author = "C{\'e}lia Fonseca Guerra and Evert Jan Baerends and F. Matthias Bickelhaupt", title = "Orbital interactions and charge redistribution in weak hydrogen bonds: {Watson--Crick GC} mimic involving {C H} proton donor and {F} proton acceptor groups", journal = j-IJQC, volume = "106", number = "12", pages = "2428--2443", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21039", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2006", } @Article{Stoyanova:2006:HME, author = "A. Stoyanova and C. Sousa and C. {De Graaf} and R. Broer", title = "Hopping matrix elements from first-principles studies of overlapping fragments: {Double} exchange parameters in manganites", journal = j-IJQC, volume = "106", number = "12", pages = "2444--2457", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21040", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2006", } @Article{Amor:2006:TAL, author = "N. Ben Amor and S. Z{\'a}li{\v{s}} and C. Daniel", title = "Theoretical analysis of low-lying charge transfer states in {[Ru(X) (Me)(CO)$_2$ (Me-DAB)] (X $=$ Cl, I; DAB 1,4-diaza-1,3-butadiene)} complexes by {TDDFT} and {CASSCF\slash CASPT2} methods", journal = j-IJQC, volume = "106", number = "12", pages = "2458--2469", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21041", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2006", } @Article{deGraaf:2006:AZF, author = "Coen de Graaf and Carmen Sousa", title = "Assessing the zero-field splitting in magnetic molecules by wave function-based methods", journal = j-IJQC, volume = "106", number = "12", pages = "2470--2478", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21042", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 May 2006", } @Article{Jensen:2006:CDS, author = "L. Jensen and Marcel Swart and Piet Th. van Duijnen and J. Autschbach", title = "Circular dichroism spectrum of {[Co(en)$_3$]$^{3+}$} in water: {A} discrete solvent reaction field study", journal = j-IJQC, volume = "106", number = "12", pages = "2479--2488", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21043", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2006", } @Article{Nooijen:2006:IHT, author = "Marcel Nooijen", title = "Investigation of {Herzberg--Teller Franck--Condon} approaches and classical simulations to include effects due to vibronic coupling in circular dichroism spectra: {The} case of dimethyloxirane continued", journal = j-IJQC, volume = "106", number = "12", pages = "2489--2510", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21044", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 May 2006", } @Article{Rettrup:2006:AGR, author = "Sten Rettrup", title = "Alternative graphical representation of determinantal many-electron states", journal = j-IJQC, volume = "106", number = "12", pages = "2511--2517", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21045", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2006", } @Article{Sadlej:2006:IUZ, author = "Andrzej J. Sadlej", title = "Improving upon the {ZORA Hamiltonian}", journal = j-IJQC, volume = "106", number = "12", pages = "2518--2524", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21046", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jun 2006", } @Article{vanLenthe:2006:NCA, author = "J. H. van Lenthe and J. N. J. van Lingen", title = "Note on the calculation of analytical {Hessians} in the zeroth-order regular approximation {(ZORA)}", journal = j-IJQC, volume = "106", number = "12", pages = "2525--2528", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21047", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Mar 2006", } @Article{Mang:2006:FHV, author = "Chaoyong Mang and Kechen Wu", title = "First hyperpolarizabilities of vinylogue organometallic sesquifulvalene chromophores: {A DFT} study", journal = j-IJQC, volume = "106", number = "12", pages = "2529--2535", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21048", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Apr 2006", } @Article{Swart:2006:OSW, author = "Marcel Swart and F. Matthias Bickelhaupt", title = "Optimization of strong and weak coordinates", journal = j-IJQC, volume = "106", number = "12", pages = "2536--2544", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21049", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Anonymous:2007:EMS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2006", } @Article{Wang:2006:UNE, author = "Fan Wang and Tom Ziegler", title = "Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory", journal = j-IJQC, volume = "106", number = "12", pages = "2545--2550", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21050", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jun 2006", } @Article{Canuto:2006:PPX, author = "Sylvio Canuto and Alfredo {Arn{\'o}bio Da Gama}", title = "Preface: {Proceedings} of the {XIII Brazilian Symposium} of {Theoretical Chemistry}", journal = j-IJQC, volume = "106", number = "13", pages = "2551--2551", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21142", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2006", } @Article{DosSantos:2006:PCV, author = "A. S. {Dos Santos} and L. M. Brescansin and M.-T. Lee and L. E. Machado", title = "Photoionization of {C$_2$F$_4$} in the {VUV} region", journal = j-IJQC, volume = "106", number = "13", pages = "2552--2557", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20954", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Feb 2006", } @Article{Fagan:2006:FPS, author = "Solange B. Fagan and E. C. Gir{\~a}o and J. Mendes Filho and A. G. Souza Filho", title = "First principles study of 1,2-dichlorobenzene adsorption on metallic carbon nanotubes", journal = j-IJQC, volume = "106", number = "13", pages = "2558--2563", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20962", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Feb 2006", } @Article{Borin:2006:TES, author = "Antonio Carlos Borin and Luis Serrano-Andr{\'e}s and Valdemir Ludwig and Kaline Coutinho and Sylvio Canuto", title = "Theoretical electronic spectra of 2-aminopurine in vapor and in water", journal = j-IJQC, volume = "106", number = "13", pages = "2564--2577", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20967", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2006", } @Article{Pavao:2006:QBM, author = "Antonio C. Pav{\~a}o and Joacy V. Ferreira", title = "Quark--boson molecular orbital calculations", journal = j-IJQC, volume = "106", number = "13", pages = "2578--2580", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21078", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2006", } @Article{Takahata:2006:DCC, author = "Yuji Takahata and Andre K. Okamoto and Delano P. Chong", title = "{DFT} calculation of core-electron binding energies of pyrimidine and purine bases", journal = j-IJQC, volume = "106", number = "13", pages = "2581--2586", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20993", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2006", } @Article{Campos:2006:DEE, author = "J. A. Campos and D. L. Nascimento and D. T. Cavalcante and A. L. A. Fonseca and A. O. C. Nunes", title = "Determination of electronic energy levels for the heteromolecular ions {HeH$^{2+}$}, {LiH$^{3+}$}, and {BeH$^{4+}$} from the {Hamilton--Jacobi} equation", journal = j-IJQC, volume = "106", number = "13", pages = "2587--2596", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21015", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{PaesLima:2006:EIP, author = "Matheus {Paes Lima} and Geraldo {Magela e Silva}", title = "Effects of impurities on polaron dynamics in conjugated polymers: {Effective} potentials", journal = j-IJQC, volume = "106", number = "13", pages = "2597--2602", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20960", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Feb 2006", } @Article{PaesLima:2006:PSU, author = "Matheus {Paes Lima} and Geraldo {Magela e Silva}", title = "Polaron stability under collision with different defects in conjugated polymers", journal = j-IJQC, volume = "106", number = "13", pages = "2603--2608", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21012", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Marenich:2006:EMC, author = "Aleksandr V. Marenich and James E. Boggs", title = "Equation-of-motion coupled-cluster study of {Jahn--Teller} effect in {X$^2$E CF$_3$O$^\cdot $} and {CF$_3$S$^\cdot $}", journal = j-IJQC, volume = "106", number = "13", pages = "2609--2616", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20986", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2006", } @Article{Alves:2006:DFT, author = "C. N. Alves and R. S. Borges and A. B. F. {Da Silva}", title = "Density functional theory study of metabolic derivatives of the oxidation of paracetamol", journal = j-IJQC, volume = "106", number = "13", pages = "2617--2623", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20992", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2006", } @Article{Dias:2006:INR, author = "Lauro C. {Dias, Jr.} and Rog{\'e}rio Custodio and Francisco B. T. Pessine", title = "Investigation of the {Nile Red} spectra by semi-empirical calculations and spectrophotometric measurements", journal = j-IJQC, volume = "106", number = "13", pages = "2624--2632", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21008", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2006", } @Article{Carauta:2006:CVS, author = "Alexandre N. M. Carauta and Jos{\'e} Walkimar {De M.Carneiro} and Claudio A. T{\'e}llez Soto", title = "Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by {MM\slash QM} method", journal = j-IJQC, volume = "106", number = "13", pages = "2633--2642", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21081", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2006", } @Article{Borges:2006:CCR, author = "E. Borges and G. G. Ferreira and J. P. Braga and J. C. Belchior", title = "{Coriolis} coupling on the rotational and vibrational energy transfer in {H$_2$O+ Ar} collisions: {Classical} trajectories simulation", journal = j-IJQC, volume = "106", number = "13", pages = "2643--2649", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21010", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{FerreiraDaCunha:2006:FPE, author = "Wiliam {Ferreira Da Cunha} and Luiz Fernando Roncaratti and Ricardo Gargano and Geraldo {Magela E.Silva}", title = "Fitting potential energy surface of reactive systems via genetic algorithm", journal = j-IJQC, volume = "106", number = "13", pages = "2650--2657", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21019", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Morgon:2006:CPA, author = "Nelson H. Morgon", title = "Calculation of proton affinity using the {CR-CCSD[T]\slash ECP} method", journal = j-IJQC, volume = "106", number = "13", pages = "2658--2663", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21028", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2006", } @Article{DaCosta:2006:EBE, author = "R. F. {Da Costa} and M. A. P. Lima", title = "Excitation of the a$^1$ {{$ \Pi $}$_g$} and {B$^3$ {$ \Pi $}$_g$} electronic states of the nitrogen molecule by electron impact", journal = j-IJQC, volume = "106", number = "13", pages = "2664--2676", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20996", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2006", } @Article{Ueno:2006:MSP, author = "Leonardo T. Ueno and L. R. Marim and A. {Dal Pino, Jr.} and Francisco B. C. Machado", title = "{MRCI} study of the photoelectron spectrum of {GeC} and {GeSi} and their {GeC$^+$} and {GeSi$^+$} ions", journal = j-IJQC, volume = "106", number = "13", pages = "2677--2688", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21069", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2006", } @Article{Pasqualoto:2006:MDS, author = "Kerly F. M. Pasqualoto and M{\'a}rcia M. C. Ferreira and Osvaldo A. Santos-Filho and Anton J. Hopfinger", title = "Molecular dynamics simulations of a set of isoniazid derivatives bound to {InhA}, the enoyl-acp reductase from {{\em M. tuberculosis}}", journal = j-IJQC, volume = "106", number = "13", pages = "2689--2699", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21055", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jun 2006", } @Article{DeAndrade:2006:GAA, author = "Micael Dias {De Andrade} and Marco Nascimento and Kleber Mundim and Luiz Malbouisson", title = "{GSA} algorithm applied to electronic structure {II}: {UHF-GSA} method", journal = j-IJQC, volume = "106", number = "13", pages = "2700--2705", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21080", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2006", } @Article{Brasil:2006:TES, author = "D. S. B. Brasil and R. Y. O. Moreira and A. H. M{\"u}ller and C. N. Alves", title = "Theoretical and experimental study of aparisthman: {A} natural product with anti-ulcer activity", journal = j-IJQC, volume = "106", number = "13", pages = "2706--2713", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21031", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2006", } @Article{Araujo:2006:TSC, author = "Regiane C. M. U. Ara{\'u}jo and Verneck M. Soares and Boaz G. Oliveira and Kelson C. Lopes and Elizete Ventura and Silmar A. {Do Monte} and Ot{\'a}vio L. Santana and Ant{\^o}nio B. Carvalho and Mozart N. Ramos", title = "Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains {(HCN)$_n$HF} with n = 1, 2, and 3", journal = j-IJQC, volume = "106", number = "13", pages = "2714--2722", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21132", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2006", } @Article{Marcal:2006:TCS, author = "Nei Mar{\c{c}}al and Bernardo Laks and Ricardo Paupitz Barbosa {Dos Santos}", title = "Theoretical conformational study of poly(trans-1, 2-di(2-thienyl) ethylene): {Effects} on the electronic structure and optical properties", journal = j-IJQC, volume = "106", number = "13", pages = "2723--2730", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21131", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2006", } @Article{Virtuoso:2006:MPL, author = "Luciano S. Virtuoso and Rita C. O. Sebasti{\~a}o and Jo{\~a}o P. Braga and Luis H. M. {Da Silva}", title = "Macromolecular properties from light-scattering experimental data using linear inverse problem theory", journal = j-IJQC, volume = "106", number = "13", pages = "2731--2736", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21036", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jun 2006", } @Article{Matos:2006:OEA, author = "M. Matos and R. B. Oliveira", title = "One-electron approach to describe charge and orbital order in {Mn$_2$OBO$_3$}", journal = j-IJQC, volume = "106", number = "13", pages = "2737--2746", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21032", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2006", } @Article{Mota:2006:AEC, author = "G. V. S. Mota and F. L. P. Costa", title = "Application of the equivalent-core calculation to the {Cl} in core level on condensed {SiCl$_4$}", journal = j-IJQC, volume = "106", number = "13", pages = "2747--2751", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21101", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2006", } @Article{Ferreira:2006:CAA, author = "G. G. Ferreira and E. Borges and J. P. Braga and J. C. Belchior", title = "Comparative analysis of {Ar$_n$Cl$_2$} $ (2 \leq n \leq 30)$ clusters taking into account molecular relaxation effects", journal = j-IJQC, volume = "106", number = "13", pages = "2752--2762", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20995", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2006", } @Article{Costa:2006:ESS, author = "Fabio Costa", title = "Electronic structure study of the reaction {C$_2$H $ \rightarrow $ C$_2$H $+$ H$_2$}", journal = j-IJQC, volume = "106", number = "13", pages = "2763--2771", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21093", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2006", } @Article{Malbouisson:2006:OEP, author = "L. A. C. Malbouisson and M. G. R. Martins and N. Makiuchi", title = "One-electron properties using a {CI} method based on multiple {Hartree--Fock} solutions", journal = j-IJQC, volume = "106", number = "13", pages = "2772--2778", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21035", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2006", } @Article{Nascimento:2006:NAU, author = "D. L. Nascimento and A. L. A. Fonseca", title = "New approach using the relativistic {Hamilton--Jacobi} equation to evaluate the correct energy levels for the hydrogen atom", journal = j-IJQC, volume = "106", number = "13", pages = "2779--2789", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21004", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Apr 2006", } @Article{DeMacedo:2006:ARP, author = "Luiz Guilherme M. {De Macedo} and Roberto L. A. Haiduke and Moacyr {Comar, Jr.} and Alb{\'e}rico B. F. {Da Silva}", title = "Adapted relativistic prolapse-free {Gaussian} basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model", journal = j-IJQC, volume = "106", number = "13", pages = "2790--2803", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21076", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2006", } @Article{DeAraujo:2006:SER, author = "M. T. {De Araujo} and J. W. {De M.Carneiro} and A. G. Taranto", title = "Solvent effects on the relative stability of radicals derived from artemisinin: {DFT} study using the {PCM\slash COSMO} approach", journal = j-IJQC, volume = "106", number = "13", pages = "2804--2810", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21089", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2006", } @Article{Rusu:2006:HBB, author = "Victor H. Rusu and Mozart N. Ramos and Jo{\~a}o Bosco P. {Da Silva}", title = "Hydrogen bonds between hydrogen fluoride and aromatic azines: {An} ab initio study", journal = j-IJQC, volume = "106", number = "13", pages = "2811--2817", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21084", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jun 2006", } @Article{Politzer:2006:P, author = "Peter Politzer and Jane Murray and Erkki Br{\"a}ndas", title = "Preface", journal = j-IJQC, volume = "106", number = "14", pages = "2819--2819", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21106", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2006", } @Article{Anonymous:2006:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "106", number = "14", pages = "2820--2826", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21107", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jun 2006", } @Article{Ladik:2006:NCL, author = "Janos Ladik", title = "The normal and cancerous living cell", journal = j-IJQC, volume = "106", number = "14", pages = "2827--2832", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21108", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Lindgren:2006:HFS, author = "Ingvar Lindgren", title = "Helium fine structure: {Unsolved} many-body-{QED Problem}", journal = j-IJQC, volume = "106", number = "14", pages = "2833--2835", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21109", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Brandas:2006:STP, author = "Erkki J. Br{\"a}ndas", title = "Some theoretical problems in chemistry and physics", journal = j-IJQC, volume = "106", number = "14", pages = "2836--2839", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21110", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jul 2006", } @Article{Appel:2006:DPA, author = "H. Appel and E. K. U. Gross and K. Burke", title = "Double-pole approximation in time-dependent density functional theory", journal = j-IJQC, volume = "106", number = "14", pages = "2840--2847", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20964", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Feb 2006", } @Article{Lefebvre:2006:FVN, author = "Roland Lefebvre", title = "{Floquet} versus non-{Floquet} solutions for a periodic {Hamiltonian}", journal = j-IJQC, volume = "106", number = "14", pages = "2848--2853", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21111", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Gour:2006:EAS, author = "Jeffrey R. Gour and Piotr Piecuch and Marta W{\l}och", title = "Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: {The EA-EOMCCSDt} and {IP-EOMCCSDt} approaches", journal = j-IJQC, volume = "106", number = "14", pages = "2854--2874", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21112", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Ivanov:2006:DFM, author = "Vladimir V. Ivanov and Ludwik Adamowicz and Dmitry I. Lyakh", title = "Dissociation of the fluorine molecule: {CASCCSD} method and other many-particle models", journal = j-IJQC, volume = "106", number = "14", pages = "2875--2880", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21113", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Absi:2006:AEM, author = "Noureddine Absi and Philip Hoggan", title = "Analytical evaluation of molecular electronic integrals using {Poisson}'s equation: {Exponential}-type orbitals and atom pairs", journal = j-IJQC, volume = "106", number = "14", pages = "2881--2888", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21114", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{McEwen:2006:HKF, author = "J.-S. McEwen and S. H. Payne and H. J. Kreuzer and C. Bracher", title = "Hopping kinetics on a finite {1D} chain: {An} exact analysis", journal = j-IJQC, volume = "106", number = "14", pages = "2889--2903", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21143", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{Robbins:2006:EPM, author = "Adele M. Robbins and Ping Jin and Tore Brinck and Jane S. Murray and Peter Politzer", title = "Electrostatic potential as a measure of gas phase carbocation stability", journal = j-IJQC, volume = "106", number = "14", pages = "2904--2909", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21115", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jun 2006", } @Article{Asturiol:2006:BFH, author = "David Asturiol and Miquel Duran and Pedro Salvador and Miquel Torrent-Sucarrat", title = "{BSSE}-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer", journal = j-IJQC, volume = "106", number = "14", pages = "2910--2919", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21116", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Dinadayalane:2006:CTS, author = "T. C. Dinadayalane and G. Narahari Sastry and Jerzy Leszczynski", title = "Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids", journal = j-IJQC, volume = "106", number = "14", pages = "2920--2933", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21117", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Allen:2006:ISS, author = "Reeshemah N. Allen and M. K. Shukla and Demarcio Reed and Jerzy Leszczynski", title = "Ab initio study of the structural properties of ascorbic acid (vitamin {C})", journal = j-IJQC, volume = "106", number = "14", pages = "2934--2943", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21118", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Deerfield:2006:QCS, author = "David {Deerfield II} and Charles H. Davis and Troy Wymore and Darrel W. Stafford and Lee G. Pedersen", title = "Quantum chemical study of the mechanism of action of vitamin {K} epoxide reductase {(VKOR)}", journal = j-IJQC, volume = "106", number = "14", pages = "2944--2952", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21119", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Hanke:2006:NDS, author = "Felix Hanke and Hans J{\"u}rgen Kreuzer", title = "Nonequilibrium dynamics of single polymer molecules: {Relaxation} close to and far from equilibrium", journal = j-IJQC, volume = "106", number = "14", pages = "2953--2959", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21120", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Serr:2006:PHF, author = "Andreas Serr and Roland R. Netz", title = "Polarizabilities of hydrated and free ions derived from {DFT} calculations", journal = j-IJQC, volume = "106", number = "14", pages = "2960--2974", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21121", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{Yanov:2006:LMC, author = "Ilya Yanov and Yana Kholod and Tomekia Simeon and Anna Kaczmarek and Jerzy Leszczynski", title = "Local minima conformations of the {Sc$_3$N @C$_{80}$} endohedral complex: {Ab} initio quantum chemical study and suggestions for experimental verification", journal = j-IJQC, volume = "106", number = "14", pages = "2975--2980", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21122", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2006", } @Article{Lin:2006:SME, author = "Ping Lin and Weitao Yang and Lars C. Pedersen and Masa Negishi and Lee G. Pedersen", title = "Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: {Role} of enzyme dynamics", journal = j-IJQC, volume = "106", number = "14", pages = "2981--2998", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21123", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2006", } @Article{Alcoba:2006:ESS, author = "D. R. Alcoba and C. Valdemoro", title = "Erratum: {Spin structure and properties of the correlation matrices corresponding to pure spin states: Controlling the $S$-representability of these matrices, International Journal of Quantum Chemistry (2005) 102(5) 629--644}", journal = j-IJQC, volume = "106", number = "14", pages = "2999--2999", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21176", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Alcoba:2005:SSP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2006", } @Article{Ohrn:2006:I, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "106", number = "15", pages = "3001--3001", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21184", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2006", } @Article{Anonymous:2006:LPd, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "106", number = "15", pages = "3002--3017", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21185", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2006", } @Article{Chun:2006:PBT, author = "Paul W. Chun", title = "The {Planck--Benzinger} thermal work function in the condensation of water vapor", journal = j-IJQC, volume = "106", number = "15", pages = "3018--3031", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21144", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{March:2006:QSC, author = "N. H. March", title = "Quantum statistics of charged particles and fingerprints of {Wigner} crystallization in {$D$} dimensions", journal = j-IJQC, volume = "106", number = "15", pages = "3032--3042", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21145", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Elkner:2006:SGE, author = "Kenneth Elkner and R. C. {Binning, Jr.} and Daniel E. Bacelo", title = "Structures and {G3X} energies of {C$_3$H$_3$N$^+$} intermediates", journal = j-IJQC, volume = "106", number = "15", pages = "3043--3047", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21146", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2006", } @Article{Nagao:2006:TSE, author = "Hidemi Nagao and Hiroyuki Kawabe", title = "Theoretical studies of the effect of pair scattering process on two-gap superconductivity in {Eliashberg} theory", journal = j-IJQC, volume = "106", number = "15", pages = "3048--3055", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21147", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2006", } @Article{May:2006:OSD, author = "Volkhard May", title = "Open system dynamics approach to polyatomic molecules: {Excitons} in chromophore complexes", journal = j-IJQC, volume = "106", number = "15", pages = "3056--3070", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21181", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2006", } @Article{Sugiyama:2006:DSE, author = "Ayumu Sugiyama and Yuichiro Takamatsu and Keigo Nishikawa and Hidemi Nagao and Kiyoshi Nishikawa", title = "Docking stability and electronic structure of azurin--cytochrome c$_{551}$ complex system", journal = j-IJQC, volume = "106", number = "15", pages = "3071--3078", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21148", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Aug 2006", } @Article{Sugimori:2006:TSD, author = "Kimikazu Sugimori and Tomoya Ito and Yusuke Takata and Kazuhiro Ichitani and Hidemi Nagao and Kiyoshi Nishikawa", title = "Theoretical study of the dissociation process by multiphoton absorption in the diatomic molecule", journal = j-IJQC, volume = "106", number = "15", pages = "3079--3086", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21149", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2006", } @Article{Sahni:2006:QDF, author = "Viraht Sahni and Marlina Slamet", title = "Quantal density functional theory: {Wave} function arbitrariness of the noninteracting fermion model", journal = j-IJQC, volume = "106", number = "15", pages = "3087--3096", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21150", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Liegeois:2006:IPH, author = "Vincent Li{\'e}geois and Olivier Quinet and Beno{\^\i}t Champagne", title = "Investigation of polyethylene helical conformations: {Theoretical} study by vibrational {Raman} optical activity", journal = j-IJQC, volume = "106", number = "15", pages = "3097--3107", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21054", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2006", } @Article{Kawamura:2006:DGH, author = "Minaru Kawamura and Takuji Morimoto and Yoshiyuki Mori and Ryuichi Sawae and Kenichi Takarabe and Yoshinori Manmoto", title = "Decoherence of a {Greenberger--Horne--Zeilinger} state in a five-qubit {NMR} quantum computer", journal = j-IJQC, volume = "106", number = "15", pages = "3108--3112", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21172", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{dAntuono:2006:TIC, author = "Philippe d'Antuono and Edith Botek and Beno{\^\i}t Champagne", title = "Theoretical investigation of the chain length effects on the {NMR} chemical shifts of oligomers", journal = j-IJQC, volume = "106", number = "15", pages = "3113--3121", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21075", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2006", } @Article{Pickard:2006:CWO, author = "Frank C. {Pickard IV} and Daniel R. Griffith and Skylar J. Ferrara and Matthew D. Liptak and Karl N. Kirschner and George C. Shields", title = "{CCSD}({T}), {W1}, and other model chemistry predictions for gas-phase deprotonation reactions", journal = j-IJQC, volume = "106", number = "15", pages = "3122--3128", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21105", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{Karwowski:2006:RDE, author = "J. Karwowski and G. Pestka and M. Stanke and F. E. Harris", title = "Representation of the {Dirac} equation and the variational principle", journal = j-IJQC, volume = "106", number = "15", pages = "3129--3139", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21053", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jul 2006", } @Article{Labello:2006:CRB, author = "Nicholas P. Labello and Antonio M. Ferreira and Henry A. Kurtz", title = "Correlated, relativistic, and basis set limit molecular polarizability calculations to evaluate an augmented effective core potential basis set", journal = j-IJQC, volume = "106", number = "15", pages = "3140--3148", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21129", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{Crosby:2006:AES, author = "Lonnie D. Crosby and Henry A. Kurtz", title = "Application of electronic structure and transition state theory: {Reaction} of hydrogen with silicon radicals", journal = j-IJQC, volume = "106", number = "15", pages = "3149--3159", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21154", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Recamier:2006:LAM, author = "J. R{\'e}camier and M. Gorayeb and W. L. Moch{\'a}n and J. L. Paz", title = "{Lie} algebraic method applied to a pulsed anharmonic oscillator", journal = j-IJQC, volume = "106", number = "15", pages = "3160--3166", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21153", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Gritsenko:2006:CDL, author = "Oleg Gritsenko and Evert Jan Baerends", title = "Correct dissociation limit for the exchange-correlation energy and potential", journal = j-IJQC, volume = "106", number = "15", pages = "3167--3177", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21100", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Sapirstein:2006:IRN, author = "J. Sapirstein", title = "Interplay of relativistic and nuclear effects in few-electron atoms and ions", journal = j-IJQC, volume = "106", number = "15", pages = "3178--3185", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21066", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2006", } @Article{Harris:2006:RRF, author = "Frank E. Harris and Hendrik J. Monkhorst", title = "Recurrence relations for fully correlated {Gaussians} with odd powers of interparticle coordinates", journal = j-IJQC, volume = "106", number = "15", pages = "3186--3189", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21073", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{Shepard:2006:ONW, author = "Ron Shepard and Michael Minkoff", title = "Optimization of nonlinear wave function parameters", journal = j-IJQC, volume = "106", number = "15", pages = "3190--3207", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21140", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Mokrousov:2006:MAE, author = "Yuriy Mokrousov and Nicolae Atodiresei and Gustav Bihlmayer and Stefan Bl{\"u}gel", title = "Magnetic anisotropy energies of metal--benzene sandwiches", journal = j-IJQC, volume = "106", number = "15", pages = "3208--3213", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21139", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 Jul 2006", } @Article{Lundqvist:2006:DSB, author = "Maria J. Lundqvist and Mattias Nilsing and Petter Persson and Sten Lunell", title = "{DFT} study of bare and dye-sensitized {TiO$_2$} clusters and nanocrystals", journal = j-IJQC, volume = "106", number = "15", pages = "3214--3234", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21088", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2006", } @Article{VanFaassen:2006:QDP, author = "M. {Van Faassen}", title = "Quantum defect as a powerful tool for studying {Rydberg} transition energies with density functional theory", journal = j-IJQC, volume = "106", number = "15", pages = "3235--3241", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21163", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Engel:2006:ODR, author = "E. Engel and H. Jiang", title = "Orbital-dependent representation of the correlation energy functional: {Properties} of second-order {Kohn--Sham} perturbation expansion", journal = j-IJQC, volume = "106", number = "15", pages = "3242--3259", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21174", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Babin:2006:MDS, author = "Volodymyr Babin and Jason Baucom and Thomas A. Darden and Celeste Sagui", title = "Molecular dynamics simulations of polarizable {DNA} in crystal environment", journal = j-IJQC, volume = "106", number = "15", pages = "3260--3269", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21152", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Dedachi:2006:CTS, author = "Kenichi Dedachi and Takayuki Natsume and Taisuke Nakatsu and Yasuyuki Ishikawa and Noriyuki Kurita", title = "Charge transfer in single- and double-strand {DNAs}: {Theoretical} analysis based on molecular orbital method", journal = j-IJQC, volume = "106", number = "15", pages = "3270--3277", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21126", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jul 2006", } @Article{Natsume:2006:DSE, author = "Takayuki Natsume and Yasuyuki Ishikawa and Kenichi Dedachi and Takayuki Tsukamoto and Noriyuki Kurita", title = "{DFT} study of the electronic properties of {DNA--DNA} and {PNA--DNA} double strands", journal = j-IJQC, volume = "106", number = "15", pages = "3278--3287", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21168", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Shoji:2006:TCB, author = "M. Shoji and K. Koizumi and Y. Kitagawa and S. Yamanaka and M. Okumura and K. Yamaguchi and Y. Ohki and Y. Sunada and M. Honda and K. Tatsumi", title = "Theory of chemical bonds in metalloenzymes {V}: {Hybrid-DFT} studies of the inorganic {[8Fe--7S]} core", journal = j-IJQC, volume = "106", number = "15", pages = "3288--3302", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21201", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2006", } @Article{Takeda:2006:RBS, author = "R. Takeda and S. Yamanaka and K. Yamaguchi", title = "Resonating broken-symmetry approach to biradicals and polyradicals", journal = j-IJQC, volume = "106", number = "15", pages = "3303--3311", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21203", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2006", } @Article{Yamanaka:2006:MDF, author = "Shusuke Yamanaka and Kazuto Nakata and Takeshi Ukai and Toshikazu Takada and Kizashi Yamaguchi", title = "Multireference density functional theory with orbital-dependent correlation corrections", journal = j-IJQC, volume = "106", number = "15", pages = "3312--3324", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21164", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2006", } @Article{Nakata:2006:CVD, author = "K. Nakata and T. Ukai and S. Yamanaka and T. Takada and K. Yamaguchi", title = "{CASSCF} version of density functional theory", journal = j-IJQC, volume = "106", number = "15", pages = "3325--3333", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21151", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2006", } @Article{Meunier:2006:DFT, author = "Vincent Meunier and Wenchang Lu and Bobby G. Sumpter and Jerry Bernholc", title = "Density functional theory studies of quantum transport in molecular systems", journal = j-IJQC, volume = "106", number = "15", pages = "3334--3342", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21197", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Squire:2006:CIS, author = "Richard H. Squire and Norman H. March", title = "Changing an insulating state with {Wigner}-like correlations into a superconductor with applications to doped fullerides", journal = j-IJQC, volume = "106", number = "15", pages = "3343--3363", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21098", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Churchill:2006:CSH, author = "Geoffrey B. Churchill and Kenneth B. Wiberg and Robert K. Bohn and H. Harvey Michels", title = "Conformational studies of 3-hexyne", journal = j-IJQC, volume = "106", number = "15", pages = "3364--3370", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21137", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Micha:2006:DMC, author = "David A. Micha", title = "Density matrix calculations of gaseous and adsorbate dynamics in electronically excited molecular systems", journal = j-IJQC, volume = "106", number = "15", pages = "3371--3382", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21162", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Patterson:2006:CHD, author = "C. H. Patterson", title = "Comparison of hybrid density functional, {Hartree--Fock}, and {GW} calculations on {NiO}", journal = j-IJQC, volume = "106", number = "15", pages = "3383--3386", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21136", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Dolgounitcheva:2006:CIE, author = "O. Dolgounitcheva and V. G. Zakrzewski and Mark R. Sterling and A. Kletsov and Yu. Dahnovsky and J. V. Ortiz", title = "Correlated {Ab} initio electron propagators in the study of molecular wires", journal = j-IJQC, volume = "106", number = "15", pages = "3387--3392", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21125", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2006", } @Article{Taube:2006:NPU, author = "Andrew G. Taube and Rodney J. Bartlett", title = "New perspectives on unitary coupled-cluster theory", journal = j-IJQC, volume = "106", number = "15", pages = "3393--3401", month = "????", year = "2006", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21198", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 10:38:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Leiva:2007:DHS, author = "P. Leiva and M. Piris", title = "Description of high-spin restricted open-shell molecules with the {Piris} natural orbital functional", journal = j-IJQC, volume = "107", number = "1", pages = "1--11", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21058", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2006", } @Article{Chaos-Cador:2007:CGF, author = "L. Chaos-Cador and E. Ley-Koo", title = "Common generating function for two-dimensional hydrogen atom complete wave functions", journal = j-IJQC, volume = "107", number = "1", pages = "12--22", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21052", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Imamura:2007:ASI, author = "Yutaka Imamura and Hiromi Nakai", title = "Analysis of self-interaction correction for describing core excited states", journal = j-IJQC, volume = "107", number = "1", pages = "23--29", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21025", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Makowski:2007:SYP, author = "Marcin Makowski", title = "Simple yet powerful techniques for optimization of horizontal recursion steps in {Gaussian}-type two-electron integral evaluation algorithms", journal = j-IJQC, volume = "107", number = "1", pages = "30--36", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21056", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Fuentealba:2007:FEF, author = "P. Fuentealba and E. Chamorro and C. C{\'a}rdenas", title = "Further exploration of the {Fukui} function, hardness, and other reactivity indices and its relationships within the {Kohn--Sham} scheme", journal = j-IJQC, volume = "107", number = "1", pages = "37--45", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21021", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Zhang:2007:IQC, author = "Weichao Zhang and Benni Du", title = "Ab initio quantum chemical studies of the reactions of {CF$_3$CFHO$_2$} with {HO$_2$}", journal = j-IJQC, volume = "107", number = "1", pages = "46--55", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21029", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2006", } @Article{Carsky:2007:EEC, author = "Petr {\v{C}}{\'a}rsky", title = "Efficient evaluation of {Coulomb} integrals in a mixed {Gaussian} and plane-wave basis", journal = j-IJQC, volume = "107", number = "1", pages = "56--62", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21062", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2006", } @Article{Cho:2007:TIT, author = "Seung Joo Cho and Adel A. Mohamed and Shaaban A. K. Elroby", title = "Theoretical investigation of the tautomerism of isoorotic acid in gaseous and aqueous phases", journal = j-IJQC, volume = "107", number = "1", pages = "63--71", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21013", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2006", } @Article{Chaquin:2007:TSO, author = "Patrick Chaquin and Hilaire Chevreau", title = "Theoretical study of one-electron bonds in a series of high-spin lithium--beryllium--hydrogen clusters: {``Valence shell single-electron repulsion''} rule and electron localization function analysis", journal = j-IJQC, volume = "107", number = "1", pages = "72--80", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21020", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Zhao:2007:SSC, author = "Yi Zhao and Nan Li and Wen Guo Xu and Qian Shu Li", title = "Structure and stability of {Be$_6$}, {Be}, and {Be} clusters", journal = j-IJQC, volume = "107", number = "1", pages = "81--91", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21064", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Oh:2007:ISU, author = "Chang Young Oh and Heechol Choi and Hong Lae Kim", title = "Ab initio study of the unimolecular decomposition of 2-butenenitrile: {Molecular} elimination channels", journal = j-IJQC, volume = "107", number = "1", pages = "92--104", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21009", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Yu:2007:TST, author = "Yongming Yu and Shengyu Feng", title = "Theoretical study of thermal rearrangements of $ \alpha $-silylalcohols: {Effects} of substituents attached to the silicon atom on the reactions", journal = j-IJQC, volume = "107", number = "1", pages = "105--115", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21018", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Shoji:2007:TCBa, author = "Mitsuo Shoji and Kenichi Koizumi and Takeshi Taniguchi and Yasutaka Kitagawa and Shusuke Yamanaka and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Theory of chemical bonds in metalloenzymes {III}: {Full} geometry optimization and vibration analysis of ferredoxin-type {[2Fe--2S]} cluster", journal = j-IJQC, volume = "107", number = "1", pages = "116--133", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21016", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Aug 2006", } @Article{Soujanya:2007:DSC, author = "Y. Soujanya and M. Punnagai and B. Sateesh and G. Narahari Sastry", title = "{DFT} study of core-modified porphyrin isomers", journal = j-IJQC, volume = "107", number = "1", pages = "134--151", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21022", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Hameed:2007:TSM, author = "Ali Jameel Hameed and Abraham F. Jalbout and Bartosz Trzaskowski", title = "Theoretical study of molecular and electronic structure of {2-Se-(2-methyl-2-propenyl)-1-benzoic} acid", journal = j-IJQC, volume = "107", number = "1", pages = "152--158", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21072", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2006", } @Article{Gong:2007:SEE, author = "Zhijun Gong and Jolanta B. Lagowski", title = "Singlet excitation energies of thiophene derivatives of fluorene: {TD-DFT} study", journal = j-IJQC, volume = "107", number = "1", pages = "159--171", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21030", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Altarsha:2007:CSI, author = "Muhannad Altarsha and G{\'e}rald Monard and Bertrand Castro", title = "Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions", journal = j-IJQC, volume = "107", number = "1", pages = "172--181", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21057", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2006", } @Article{De:2007:PPA, author = "Senjuti De and Michael G. B. Drew and David W. Price and Samik Nag and Dipankar Datta", title = "Protonation of phenylboronic acid: {Comparison} of {G3B3} and {G2MP2} methods", journal = j-IJQC, volume = "107", number = "1", pages = "182--188", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21034", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2006", } @Article{Shainyan:2007:CSF, author = "Bagrat A. Shainyan", title = "Computational study of 4-fluoro-4-chloro- and 4-fluoro-4-bromo-4-silathiacyclohexane {S-oxides}: {Effect} of halogen on the {SO $ \rightarrow $ Si} intramolecular coordination in the boat and twist conformers", journal = j-IJQC, volume = "107", number = "1", pages = "189--199", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21051", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jun 2006", } @Article{Buck:2007:TPC, author = "Henk M. Buck", title = "Trigonal pyramidal carbon geometry as model for electrophilic addition--substitution and elimination reactions and its significance in enzymatic processes", journal = j-IJQC, volume = "107", number = "1", pages = "200--211", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21061", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2006", } @Article{Chaudhari:2007:TSM, author = "Ajay Chaudhari and Shyi-Long Lee", title = "Theoretical study of 3d-metal mononitrides using {DFT} method", journal = j-IJQC, volume = "107", number = "1", pages = "212--218", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21060", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2006", } @Article{Nie:2007:SES, author = "Aihua Nie and Jinping Wu and Chenggang Zhou and Shujuan Yao and Chen Luo and Robert C. Forrey and Hansong Cheng", title = "Structural evolution of subnano platinum clusters", journal = j-IJQC, volume = "107", number = "1", pages = "219--224", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21011", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Ning:2007:ISL, author = "Liancai Ning and Jinping Wu and Chenggang Zhou and Shujuan Yao and Zhenbang Pi and Hansong Cheng", title = "Influence of sequential lithium insertions on the physical properties of spinel manganese oxide", journal = j-IJQC, volume = "107", number = "1", pages = "225--231", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21017", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2006", } @Article{Mendizabal:2007:TSC, author = "Fernando Mendizabal and Claudio Olea-Azar", title = "Theoretical study in {[C$_2$H$_4$--Tl]$^+$} and {[C$_2$H$_2$--Tl]$^+$} complexes", journal = j-IJQC, volume = "107", number = "1", pages = "232--239", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21033", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2006", } @Article{Zhang:2007:TSR, author = "Hongyu Zhang and Qimin Liang and Yueyuan Xia and Mingwen Zhao and Yanju Ji and Chen Song and Xiangdong Liu and Bingyun Zhang", title = "Theoretical study of the {$ \cdot $H} reaction with cytosine", journal = j-IJQC, volume = "107", number = "1", pages = "240--246", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21023", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2006", } @Article{Zeng:2007:DFT, author = "Yi Zeng and Yi Ren", title = "Density functional theory study of tautomerization of 2-aminothiazole in the gas phase and in solution", journal = j-IJQC, volume = "107", number = "1", pages = "247--258", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21059", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2006", } @Article{Eriksson:2007:SIT, author = "Leif A. Eriksson and Nino Russo and Jesus M. Ugalde", title = "Second {International Theoretical Biophysics Symposium}, {{\"O}rebro University}, {Sweden}, {June 28--July} 1, 2005", journal = j-IJQC, volume = "107", number = "2", pages = "259--260", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21186", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2006", } @Article{Anonymous:2007:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "107", number = "2", pages = "261--264", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21187", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Aug 2006", } @Article{Chiodo:2007:CSE, author = "S. Chiodo and G. N. Chuev and S. E. Erofeeva and M. V. Fedorov and N. Russo and E. Sicilia", title = "Comparative study of electrostatic solvent response by {RISM} and {PCM} methods", journal = j-IJQC, volume = "107", number = "2", pages = "265--274", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21188", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Exley:2007:CAB, author = "Christopher Exley and James Beardmore and Gordon Rugg", title = "Computational approach to the blood--aluminum problem?", journal = j-IJQC, volume = "107", number = "2", pages = "275--278", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21190", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2006", } @Article{Bunta:2007:SMD, author = "Juraj Bunta and Martin Dahlberg and Leif Eriksson and Nikolai Korolev and Aatto Laaksonen and Raimo Lohikoski and Alexander Lyubartsev and Miroslav Pinak and Patric Schyman", title = "Solvating, manipulating, damaging, and repairing {DNA} in a computer", journal = j-IJQC, volume = "107", number = "2", pages = "279--291", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21191", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Sep 2006", } @Article{Carvalho:2007:PAW, author = "Alexandra T. P. Carvalho and Pedro A. Fernandes and Maria J. Ramos", title = "Parameterization of {AZT---A} widely used nucleoside inhibitor of {HIV}-1 reverse transcriptase", journal = j-IJQC, volume = "107", number = "2", pages = "292--298", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21192", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Moreira:2007:HSC, author = "I. S. Moreira and P. A. Fernandes and M. J. Ramos", title = "Hot spot computational identification: {Application} to the complex formed between the hen egg white lysozyme {(HEL)} and the antibody {HyHEL}-10", journal = j-IJQC, volume = "107", number = "2", pages = "299--310", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21193", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Marino:2007:GPI, author = "T. Marino and D. Mazzuca and M. Toscano and N. Russo and A. Grand", title = "Gas phase interaction of zinc ion with purine and pyrimidine {DNA} and {RNA} bases", journal = j-IJQC, volume = "107", number = "2", pages = "311--317", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21194", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2006", } @Article{Alcaro:2007:CBA, author = "Stefano Alcaro and Tiziana Marino and Francesco Ortuso and Nino Russo", title = "Conformational behavior of antineoplastic peptides {Dolastatin} 10 and {Dolastatin} 15 from {Monte Carlo} and molecular dynamics simulations", journal = j-IJQC, volume = "107", number = "2", pages = "318--325", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21195", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Aug 2006", } @Article{Litinsky:2007:PSS, author = "A. O. Litinsky and V. N. Perminov and G. Y. Vasiljeva", title = "Peculiarities of the silica surface center structure in rigid dehydroxidation conditions", journal = j-IJQC, volume = "107", number = "2", pages = "326--329", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21196", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Zhang:2007:RDK, author = "Heping Zhang and Yujun Yang", title = "Resistance distance and {Kirchhoff} index in circulant graphs", journal = j-IJQC, volume = "107", number = "2", pages = "330--339", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21068", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Darafsheh:2007:NGT, author = "Mohammad Reza Darafsheh and Arash Darafsheh and Ali Reza Ashrafi", title = "Nonrigid group theory for 1,3,5-trimethylbenzene", journal = j-IJQC, volume = "107", number = "2", pages = "340--344", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21086", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Alexander:2007:RAP, author = "S. A. Alexander and R. L. Coldwell", title = "Rovibrationally averaged properties of {H$_2$} using {Monte Carlo} methods", journal = j-IJQC, volume = "107", number = "2", pages = "345--352", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21130", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Kar:2007:BDS, author = "Sabyasachi Kar and Y. K. Ho", title = "Bound {D}-states of helium atom under {Debye} screening", journal = j-IJQC, volume = "107", number = "2", pages = "353--358", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21104", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Rabaa:2007:TSR, author = "Hassan Raba{\^a} and Bernd Engels and Thomas Hupp and A. Stephen K. Hashmi", title = "Theoretical study of the reaction of alkynes with furan catalyzed by {AuCl$_3$} and {AuCl}", journal = j-IJQC, volume = "107", number = "2", pages = "359--365", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21063", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Dong:2007:HST, author = "Shi-Hai Dong and M. Lozada-Cassou and Jiang Yu and Felipe Jim{\'e}nez-{\'A}ngeles and A. L. Rivera", title = "Hidden symmetries and thermodynamic properties for a harmonic oscillator plus an inverse square potential", journal = j-IJQC, volume = "107", number = "2", pages = "366--371", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21103", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Kryachko:2007:FAN, author = "Eugene S. Kryachko", title = "Formula that accounts a number of atoms within a period of the periodic table", journal = j-IJQC, volume = "107", number = "2", pages = "372--373", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21065", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Luo:2007:MCC, author = "Yi Luo and Zhaomin Hou", title = "Modeling {$ \eta^5$-C$_5$Me$_4$SiMe$_3$} with {$ \eta^3$-C$_3$H$_5$} for {DFT} study of a tetranuclear yttrium polyhydrido complex {[($ \eta^5$-C$_5$Me$_4$SiMe$_3$)YH$_2$]$_4$}", journal = j-IJQC, volume = "107", number = "2", pages = "374--381", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21169", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Arteca:2007:GED, author = "Gustavo A. Arteca and O. Tapia", title = "Generalized electronic diabatic approach to structural similarity and the {Hammond} postulate", journal = j-IJQC, volume = "107", number = "2", pages = "382--395", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21157", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Liu:2007:IIS, author = "Ying Liu and Wenqing Liu and Haiyang Li and Yong Yang and Shuang Cheng", title = "Interaction of the important species {HNO} and {HFSO$_2$} in the atmosphere: {Theoretical} study of the {N H} and {S H} blue-shifted hydrogen bonds", journal = j-IJQC, volume = "107", number = "2", pages = "396--402", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21077", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Sep 2006", } @Article{Kieninger:2007:CLB, author = "Martina Kieninger and Ra{\'u}l E. Cachau and Heinz Oberhammer and Oscar N. Ventura", title = "Comparison of large basis set {DFT} and {MP2} calculations in the study of the barrier for internal rotation of 2,3,5,6-tetrafluoroanisole", journal = j-IJQC, volume = "107", number = "2", pages = "403--417", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21071", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Gili:2007:ESC, author = "Pedro Gili and Athanassios C. Tsipis", title = "Electronic structure calculations on multiply charged anions containing {M\bond{}S} bonds {(M = Cr, Mo, W)} and their heterobimetallic cluster complexes", journal = j-IJQC, volume = "107", number = "2", pages = "418--439", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21087", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Yan:2007:ETN, author = "Liuming Yan and Jorge M. Seminario", title = "Electron transport in nano-{Gold--Silicon} interfaces", journal = j-IJQC, volume = "107", number = "2", pages = "440--450", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21074", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Lu:2007:TSM, author = "Xiu Hui Lu and Hai Bin Yu and Wei Rong Wu and Yue Hua Xu", title = "Theoretical studies of mechanisms of cycloaddition reaction between difluoromethylene carbene and acetone", journal = j-IJQC, volume = "107", number = "2", pages = "451--457", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21096", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Kim:2007:DFI, author = "Joonghan Kim and Yoon Sup Lee and Hyotcherl Ihee", title = "Density functional and ab initio studies on structures and energies of the ground state of {CrCO}", journal = j-IJQC, volume = "107", number = "2", pages = "458--463", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21099", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Salci:2007:FEI, author = "Moses Salci and Evgeny Yarevsky and Sergey B. Levin and Nils Elander", title = "Finite element investigation of the ground states of the helium trimers {$^4$He$_3$} and {$^4$He$_2$ \bond{}$^3$He}", journal = j-IJQC, volume = "107", number = "2", pages = "464--468", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21095", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Forner:2007:SRP, author = "Wolfgang F{\"o}rner and Hassan M. Badawi", title = "Symmetric ring puckering potential in thietane-1,1-dioxide compared with experiment and analysis of theoretical vibrational spectra", journal = j-IJQC, volume = "107", number = "2", pages = "469--479", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21156", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Samsonowicz:2007:ETI, author = "M. Samsonowicz and R. {\'S}wis{\l}ocka and E. Regulska and W. Lewandowski", title = "Experimental and theoretical {IR}, {Raman}, {NMR} spectra of 2-, 3-, and 4-nitrobenzoic acids", journal = j-IJQC, volume = "107", number = "2", pages = "480--494", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21085", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Celik:2007:CTP, author = "G{\"u}ltekin {\c{C}}elik and Erhan Akin and Hamdi {\c{S}}{\"u}k{\"u}r Kili{\c{c}}", title = "Comparison of transition probabilities calculated using different parameters on {WBEPM} theory for some p-d and d-p transitions in excited atomic nitrogen", journal = j-IJQC, volume = "107", number = "2", pages = "495--500", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21127", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Wang:2007:SEH, author = "Yan-Hua Wang and Jian-Wei Zou and Yun-Xiang Lu and Qing-Sen Yu and Hui-Ying Xu", title = "Single-electron halogen bond: {Ab} initio study", journal = j-IJQC, volume = "107", number = "2", pages = "501--506", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21097", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Li:2007:TSM, author = "Lai-Cai Li and Dong Zha and Yan Zheng and Xin Wang and An-Min Tian and Ning-Bew Wong", title = "Theoretical study of molecular interaction between tirapazamine enzymatic catalysis metabolites and water", journal = j-IJQC, volume = "107", number = "2", pages = "507--514", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21094", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:35 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Sep 2006", } @Article{Su:2007:TCB, author = "Xinfang Su and Xinlu Cheng and Yonggang Liu and Qinghuan Li", title = "Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory", journal = j-IJQC, volume = "107", number = "3", pages = "515--521", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21155", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Jalbout:2007:APE, author = "Abraham F. Jalbout and Xin-Hua Li and Hakima Abou-Rachid", title = "Analytical potential energy functions and theoretical spectroscopic constants for {MX\slash MX$^-$ (M $=$ Ge, Sn, Pb; X O, S, Se, Te, Po)} and {LuA (A $=$ H, F)} systems: Density functional theory calculations", journal = j-IJQC, volume = "107", number = "3", pages = "522--539", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21159", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Bayrak:2007:EAS, author = "O. Bayrak and I. Boztosun and H. Ciftci", title = "Exact analytical solutions to the {Kratzer} potential by the asymptotic iteration method", journal = j-IJQC, volume = "107", number = "3", pages = "540--544", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21141", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Sep 2006", } @Article{Franco:2007:TDC, author = "Mauro L. Franco and Dalva E. C. Ferreira and H{\'e}lio F. {Dos Santos} and Wagner B. {De Almeida}", title = "Temperature-dependent conformational analysis of cyclononane: {An} ab initio study", journal = j-IJQC, volume = "107", number = "3", pages = "545--555", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21135", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Kumar:2007:BSO, author = "Santosh Kumar and Patrick K. Schelling", title = "Basis-set optimization for first-principles simulation of liquid water", journal = j-IJQC, volume = "107", number = "3", pages = "556--566", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21180", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Li:2007:HBS, author = "Quan Li and Fang-Qian Huang", title = "Hydrogen bonding structure and many-body interactions in 1,3,5-triazine--(water)$_3$ and 1,2,4-triazine--(water)$_3$ complexes", journal = j-IJQC, volume = "107", number = "3", pages = "567--573", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21158", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Preat:2007:DTD, author = "Julien Preat and Pierre-Fran{\c{c}}ois Loos and Xavier Assfeld and Denis Jacquemin and Eric A. Perp{\`e}te", title = "{DFT} and {TD-DFT} investigation of {IR} and {UV} spectra of solvated molecules: {Comparison} of two {SCRF} continuum models", journal = j-IJQC, volume = "107", number = "3", pages = "574--585", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21182", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2006", } @Article{Xu:2007:HPA, author = "Shoujun Xu and Heping Zhang", title = "Hosoya polynomials of armchair open-ended nanotubes", journal = j-IJQC, volume = "107", number = "3", pages = "586--596", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21161", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Sep 2006", } @Article{Singh:2007:ASC, author = "A. K. Singh and P. C. Mishra", title = "Off-atomic site charges in some anions, metal cations, and complexes: {Significance} for electrostatic properties and binding", journal = j-IJQC, volume = "107", number = "3", pages = "597--608", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21204", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2006", } @Article{Shoji:2007:TCBb, author = "Mitsuo Shoji and Kenichi Koizumi and Yasutaka Kitagawa and Shusuke Yamanaka and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Theory of chemical bonds in metalloenzymes {IV}: {Hybrid-DFT} study of {Rieske}-type {[2Fe\bond{}2S]} clusters", journal = j-IJQC, volume = "107", number = "3", pages = "609--627", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21128", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Soriano-Correa:2007:ESP, author = "Catalina Soriano-Correa and Juan F. S{\'a}nchez Ruiz and A. Raya and Rodolfo O. Esquivel", title = "Electronic structure and physicochemical properties of selected penicillins", journal = j-IJQC, volume = "107", number = "3", pages = "628--636", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21165", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Sep 2006", } @Article{Xue:2007:TSE, author = "Zhao-Ming Xue and Chun-Hua Chen", title = "Theoretical study of electrical and electrochemical properties of cyclopentanepentaone and its dicyanomethylene derivatives", journal = j-IJQC, volume = "107", number = "3", pages = "637--646", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21170", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Vikas:2007:ACQ, author = "Vikas", title = "Associated and correlated quantum fluid dynamics in laser-induced ionization of helium", journal = j-IJQC, volume = "107", number = "3", pages = "647--656", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21205", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Quan:2007:QSC, author = "Wei-Long Quan and Ping-Ying Tang and Bi-Yu Tang", title = "Quantum scattering calculation for reaction {Br} + {H$_2$} on two potential energy surfaces", journal = j-IJQC, volume = "107", number = "3", pages = "657--664", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21175", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Tang:2007:CAB, author = "Kai Tang and Fu Qiang Shi", title = "Comparative analysis of blue-shifted hydrogen bond versus conventional hydrogen bond in methyl radical complexes", journal = j-IJQC, volume = "107", number = "3", pages = "665--669", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21090", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Velde:2007:ATT, author = "Christophe Vande Velde and Evi Bultinck and Karla Tersago and Christian {Van Alsenoy} and Frank Blockhuys", title = "From anisole to 1,2,4,5-tetramethoxybenzene: {Theoretical} study of the factors that determine the conformation of methoxy groups on a benzene ring", journal = j-IJQC, volume = "107", number = "3", pages = "670--679", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21183", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2006", } @Article{Bhattacharyya:2007:TSX, author = "I. Bhattacharyya and N. C. Bera and A. K. Das", title = "Theoretical study of {XCN$^-$ (X F,Cl)} anions", journal = j-IJQC, volume = "107", number = "3", pages = "680--684", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21138", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Fomine:2007:DLM, author = "Serguei Fomine and Patricia Guadarrama and Mikhail Zolotukhin", title = "{DFT} and local {MP2} study of switching process in a {pH} controllable molecular ``shuttle''", journal = j-IJQC, volume = "107", number = "3", pages = "685--693", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21206", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2006", } @Article{Saha:2007:MOC, author = "Rajiv Saha and Dongxia Ma and Danny L. Yeager", title = "Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials", journal = j-IJQC, volume = "107", number = "3", pages = "694--702", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21167", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Herbert:2007:MSH, author = "John M. Herbert", title = "Magnitude and significance of the higher-order reduced density matrix cumulants", journal = j-IJQC, volume = "107", number = "3", pages = "703--711", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21160", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Bertolus:2007:OFR, author = "Marjorie Bertolus and Mireille Defranceschi", title = "Optimizing the formula of rare earth-bearing materials: {A} computational chemistry investigation", journal = j-IJQC, volume = "107", number = "3", pages = "712--721", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21133", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Sep 2006", } @Article{Yong:2007:TSA, author = "Liu Yong and Shao Dan Wu and Xian Xing Chi", title = "Theoretical study of aromaticity in small hydrogen and metal cation clusters {X$^{3+}$ (X $=$ H, Li, Na, K, and Cu)}", journal = j-IJQC, volume = "107", number = "3", pages = "722--728", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21166", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Atis:2007:SEB, author = "Murat Ati{\c{s}} and Cem {\"O}zdo{\u{g}}an and Ziya B. G{\"u}ven{\c{c}}", title = "Structure and energetic of {B$_n$} $ (n = 2 {\rm - -}12)$ clusters: {Electronic} structure calculations", journal = j-IJQC, volume = "107", number = "3", pages = "729--744", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21171", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Sep 2006", } @Article{Zhu:2007:QCS, author = "Yanyan Zhu and Mingsheng Tang and Xiaoyu Shi and Yufen Zhao", title = "Quantum chemical study of cyclic dipeptides", journal = j-IJQC, volume = "107", number = "3", pages = "745--753", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.20985", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Seminario:2007:CCL, author = "Jorge M. Seminario and Liuming Yan", title = "Cascade configuration of logical gates processing information encoded in molecular potentials", journal = j-IJQC, volume = "107", number = "3", pages = "754--761", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21173", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Szczepanik:2007:COP, author = "W. Szczepanik and M. Dulak and T. A. Wesolowski", title = "Comment on {``On the original proof by reductio ad absurdum of the Hohenberg--Kohn theorem for many-electron Coulomb systems''}", journal = j-IJQC, volume = "107", number = "3", pages = "762--763", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21102", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Kryachko:2005:OPR}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Sep 2006", } @Article{Dufey:2007:CEP, author = "Florian Dufey", title = "Comment on {``The electron-pair origin of anti-aromaticity: Spectroscopic manifestations''}", journal = j-IJQC, volume = "107", number = "3", pages = "764--768", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21200", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2006", } @Article{Vijayakumar:2007:ISC, author = "S. Vijayakumar and P. Kolandaivel", title = "Isomerization study of {C$_5$H$_5$NO} molecules", journal = j-IJQC, volume = "107", number = "4", pages = "769--781", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21179", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Oct 2006", } @Article{Bordoni:2007:SCM, author = "Andrea Bordoni and Nicola Manini", title = "Systematic calculation of molecular vibrational spectra through a complete {Morse} expansion", journal = j-IJQC, volume = "107", number = "4", pages = "782--797", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21189", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2006", } @Article{Montgomery:2007:DCD, author = "H. E. {Montgomery, Jr.} and N. A. Aquino and K. D. Sen", title = "Degeneracy of confined {$D$}-dimensional harmonic oscillator", journal = j-IJQC, volume = "107", number = "4", pages = "798--806", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21211", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Oct 2006", } @Article{Cardenas:2007:NFF, author = "Carlos C{\'a}rdenas and Eduardo Chamorro and Marcelo Galv{\'a}n and Patricio Fuentealba", title = "Nuclear {Fukui} functions from nonintegral electron number calculations", journal = j-IJQC, volume = "107", number = "4", pages = "807--815", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21202", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2006", } @Article{Pan:2007:NFC, author = "Xiao-Yin Pan and Viraht Sahni and Lou Massa", title = "Normalization and {Fermi--Coulomb} and {Coulomb} hole sum rules for approximate wave functions", journal = j-IJQC, volume = "107", number = "4", pages = "816--823", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21177", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2006", } @Article{Bera:2007:SCM, author = "N. C. Bera and I. Bhattacharyya and A. K. Das", title = "Spectroscopic constants and molecular properties of rare-gas diatomic molecule in {Lennard-Jones} potential: {Ab} initio and density functional study", journal = j-IJQC, volume = "107", number = "4", pages = "824--831", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21214", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2006", } @Article{Frapiccini:2007:DSW, author = "A. L. Frapiccini and V. Y. Gonzalez and J. M. Randazzo and F. D. Colavecchia and G. Gasaneo", title = "{L}$^2$ discretization of {Sturmian} wave functions for {Coulomb}-like potentials", journal = j-IJQC, volume = "107", number = "4", pages = "832--844", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21220", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Oct 2006", } @Article{Hall:2007:AMC, author = "G. G. Hall and D. Rees", title = "Atomic and molecular cubature grids", journal = j-IJQC, volume = "107", number = "4", pages = "845--857", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21207", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2006", } @Article{Panin:2007:DOA, author = "A. I. Panin", title = "1-Density operators and algebraic version of the {Hohenberg--Kohn} theorem", journal = j-IJQC, volume = "107", number = "4", pages = "858--874", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21213", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Oct 2006", } @Article{Zhou:2007:UBZ, author = "Bo Zhou", title = "Upper bounds for the {Zagreb} indices and the spectral radius of series-parallel graphs", journal = j-IJQC, volume = "107", number = "4", pages = "875--878", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21223", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Oct 2006", } @Article{Cuenca:2007:QRI, author = "D. Zorrilla Cuenca and J. S{\'a}nchez M{\'a}rquez and M. Fern{\'a}ndez N{\'u}{\~n}ez and R. Rodr{\'\i}guez Huertas", title = "Quasi-random integration in quantum chemistry: {Efficiency}, stability, and application to the study of small atoms and molecules constrained in spherical boxes", journal = j-IJQC, volume = "107", number = "4", pages = "879--893", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21221", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2006", } @Article{Tuzun:2007:MCD, author = "Nurcan {\c{S}}. T{\"u}z{\"u}n and Viktorya Aviyente", title = "Modeling the cyclopolymerization of diallyl ether and methyl $ \alpha $-[(allyloxy)methyl]acrylate", journal = j-IJQC, volume = "107", number = "4", pages = "894--906", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21227", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2006", } @Article{Mitroy:2007:CWC, author = "J. Mitroy and M. W. J. Bromley and K. Ratnavelu", title = "Convergence of an $s$-wave calculation of the {He} ground state", journal = j-IJQC, volume = "107", number = "4", pages = "907--920", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21217", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2006", } @Article{Li:2007:ICM, author = "Qiang-Gen Li and Guo-Ming Liang and Xin Wang and San-Yan Chu and Yi Ren", title = "Ab initio computational modeling on the tautomerism of monochalcogenocarboxylic acids {CH$_3$C(O)XH (X $=$ S, Se, and Te)} in the polar and aprotic solution", journal = j-IJQC, volume = "107", number = "4", pages = "921--929", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21218", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2006", } @Article{Elroby:2007:RHP, author = "Shabaan A. K. Elroby and Kyu Hwan Lee and Jung Soo Oh and Hwan Won Chung and Seung Joo Cho and Kyungsoo Paek", title = "Reorganization of highly preorganized hosts upon cation complexation: {Ab} initio study of fluorospherands", journal = j-IJQC, volume = "107", number = "4", pages = "930--936", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21208", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2006", } @Article{Wang:2007:TDD, author = "Hanlu Wang and Xueye Wang and Ling Wang and Hengliang Wang and Aihong Liu", title = "Time-dependent density functional theory study of electronic spectrum property for carbazolyl--pyridinyl alternating copolymers", journal = j-IJQC, volume = "107", number = "4", pages = "937--945", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21226", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2006", } @Article{Bhattacharyya:2007:EAE, author = "S. Bhattacharyya and A. N. Sil and T. K. Mukherjee and P. K. Mukherjee and P. Vasu", title = "Electron affinity of exotic systems under {Debye} plasma", journal = j-IJQC, volume = "107", number = "4", pages = "946--951", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21228", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2006", } @Article{Zhang:2007:TDD, author = "Yuexing Zhang and Xue Cai and Xianxi Zhang and Hui Xu and Zhongqiang Liu and Jianzhuang Jiang", title = "Time-dependent density functional theory studies of the electronic absorption spectra of metallophthalocyanines of group {IVA}", journal = j-IJQC, volume = "107", number = "4", pages = "952--961", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21215", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Oct 2006", } @Article{Qu:2007:TSS, author = "Yuhui Qu and Youzhong Zhang", title = "Theoretical study of structure and vibrational properties of {Mg$_n$O$_n$} $ (n = 3 {\rm - -}10)$ clusters", journal = j-IJQC, volume = "107", number = "4", pages = "962--967", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21224", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2006", } @Article{Sonnino:2007:GTF, author = "Giorgio Sonnino and Jarah Evslin", title = "Geometrical thermodynamic field theory", journal = j-IJQC, volume = "107", number = "4", pages = "968--987", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21134", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Oct 2006", } @Article{Seo:2007:SDE, author = "Hyun-Il Seo and Ju-Yong Sun and Chang-Ho Shin and Seung-Joon Kim", title = "Structure and dissociation energy of weakly bound {H$_{2n + 1}$}$^+$ $ (n = 5 {\rm - -}8)$ complexes", journal = j-IJQC, volume = "107", number = "4", pages = "988--997", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21212", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2006", } @Article{Abdul-Al:2007:TSL, author = "S. Abdul-Al and M. Korek and A. R. Allouche and M. Aubert Fr{\'e}con", title = "Theoretical structure of the low-laying electronic states of the molecule {YBr}", journal = j-IJQC, volume = "107", number = "4", pages = "998--1007", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21199", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Oct 2006", } @Article{Zheng:2007:HEV, author = "Yujun Zheng and Shiliang Ding", title = "Highly excited vibrational levels of triatomic molecule {N$_2$O}: {U(4)} algebraic model", journal = j-IJQC, volume = "107", number = "4", pages = "1008--1014", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21178", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2006", } @Article{Zhao:2007:SCO, author = "Shulei Zhao and Zhengyu Zhou and Wenjuan Wang and Hongkun Ma", title = "Study of conformational and optical rotation for the alaninamide", journal = j-IJQC, volume = "107", number = "4", pages = "1015--1026", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21219", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Oct 2006", } @Article{Anonymous:2007:EMS, author = "Anonymous", title = "Erratum: {Marcel Swart, Matthias Bickelhaupt, Optimization of strong and weak coordinates, International Journal of Quantum Chemistry (2006) {\bf 106}(12), 2536--2544}", journal = j-IJQC, volume = "107", number = "4", pages = "1027--1027", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21276", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Swart:2006:OSW}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Kapshai:2007:IEC, author = "V. Kapshai and Tatjana Alferova and Nils Elander", title = "Integral equations and complex resonance energies for analytical potentials", journal = j-IJQC, volume = "107", number = "5", pages = "1029--1039", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21229", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Bayrak:2007:AAI, author = "O. Bayrak and I. Boztosun", title = "Application of the asymptotic iteration method to the exponential cosine screened {Coulomb} potential", journal = j-IJQC, volume = "107", number = "5", pages = "1040--1045", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21240", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Nov 2006", } @Article{Ortega-Castro:2007:SCH, author = "J. Ortega-Castro and L. Alfonso-M{\'e}ndez and P. Otto and A. Hern{\'a}ndez-Laguna", title = "Soft {Coulomb} hole method applied to molecules", journal = j-IJQC, volume = "107", number = "5", pages = "1046--1059", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21244", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2006", } @Article{Duret:2007:WAD, author = "Stefan Duret and Hassan Safouhi", title = "The {W} algorithm and the {D} transformation for the numerical evaluation of three-center nuclear attraction integrals", journal = j-IJQC, volume = "107", number = "5", pages = "1060--1066", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21260", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Bera:2007:TSS, author = "N. C. Bera and I. Bhattacharyya and A. K. Das", title = "Theoretical study of spectroscopic constants and molecular properties of rare-gas diatomic cations", journal = j-IJQC, volume = "107", number = "5", pages = "1067--1072", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21222", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Oct 2006", } @Article{Springborg:2007:SCG, author = "Michael Springborg and Kaspar Hegetschweiler", title = "Some continuous geometry transitions and the consequences for a transition-metal atom", journal = j-IJQC, volume = "107", number = "5", pages = "1073--1084", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21250", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Bing:2007:ISR, author = "Dan Bing and Yongfang Zhao and Fengyou Hao and Xinying Li and Fengli Liu and Guohua Zhang and Pingxia Zhang", title = "Ab initio study on the reaction mechanism of ozone with bromine atom", journal = j-IJQC, volume = "107", number = "5", pages = "1085--1091", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21249", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Huang:2007:IHB, author = "Mingqiang Huang and Zhenya Wang and Yong Yang and Liqing Hao and Wenwu Zhao and Xiaoming Gao and Li Fang and Weijun Zhang", title = "Intramolecular hydrogen bond in the hydroxycyclohexadienyl peroxy radicals", journal = j-IJQC, volume = "107", number = "5", pages = "1092--1098", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21209", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2006", } @Article{Rastogi:2007:GPV, author = "V. K. Rastogi and M. A. Palafox and Surabhi Singhal and S. P. Ojha and W. Kiefer", title = "Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles", journal = j-IJQC, volume = "107", number = "5", pages = "1099--1114", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21210", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Nov 2006", } @Article{Jalbout:2007:EAG, author = "A. F. Jalbout and B. Trzaskowski and E. C. M. Chen and E. S. Chen and Ludwik Adamowicz", title = "Electron affinities, gas phase acidities, and potential energy curves: {Benzene}", journal = j-IJQC, volume = "107", number = "5", pages = "1115--1125", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21237", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Nov 2006", } @Article{Keshtova:2007:IIE, author = "Svetlana V. Keshtova and Fatima M. Keshtova", title = "Investigation of influence of electrical induction on electrostatic interaction of atoms and molecules in solution. 1. {Dependence} of atomic charges in molecule from environment based on the model of {FQ} theory", journal = j-IJQC, volume = "107", number = "5", pages = "1126--1141", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21259", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{Gai:2007:TSGa, author = "Jing-Gang Gai and Yi Ren", title = "Theoretical study of the gas-phase {S$_N$2} reactions of {X$^-$} with {CH$_3$OY (X, Y $=$ Cl, Br, I)}", journal = j-IJQC, volume = "107", number = "5", pages = "1142--1149", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21247", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See notice \cite{Anonymous:2007:NJGa}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Bromley:2007:CPW, author = "M. W. J. Bromley and J. Mitroy", title = "Convergence of the partial wave expansion of the {He} ground state", journal = j-IJQC, volume = "107", number = "5", pages = "1150--1161", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21231", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Oct 2006", } @Article{Rehaman:2007:PAC, author = "Abdul Rehaman and Laura Gagliardi and Pekka Pyykk{\"o}", title = "Pocket and antipocket conformations for the {CH$_4$ @C$_{84}$} endohedral fullerene", journal = j-IJQC, volume = "107", number = "5", pages = "1162--1169", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21230", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2006", } @Article{Alia:2007:VDH, author = "Jose M. Al{\'\i}a and Howell G. M. Edwards", title = "Vibrational dynamics of hydrogen-bonded {HCN} complexes with {OH} and {NH} acids: {Computational DFT} systematic study", journal = j-IJQC, volume = "107", number = "5", pages = "1170--1180", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21235", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Oct 2006", } @Article{Yu:2007:TSS, author = "Guang-Tao Yu and Xu-Ri Huang and Yi-Hong Ding and Wei Chen and Chia-Chung Sun", title = "Theoretical study of the {Si$_2$NO} potential energy surface", journal = j-IJQC, volume = "107", number = "5", pages = "1181--1193", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21232", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Oct 2006", } @Article{Varadwaj:2007:QCI, author = "Pradeep R. Varadwaj", title = "Quantum chemical investigation of linear hydrogen bonding in {ONCCN\dottedbond{}HX (X = F, Cl, Br)} dimers", journal = j-IJQC, volume = "107", number = "5", pages = "1194--1204", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21238", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Dong:2007:TAF, author = "Li-Qing Dong and Kai Niu and Shu-Lin Cong", title = "Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution", journal = j-IJQC, volume = "107", number = "5", pages = "1205--1214", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21251", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2006", } @Article{Sun:2007:ESC, author = "Xiao-Ying Sun and Zhi-Ru Li and Di Wu and Chia-Chung Sun", title = "Extraordinary superatom containing double shell nucleus: {Li(HF)$_3$Li} connected mainly by intermolecular interactions", journal = j-IJQC, volume = "107", number = "5", pages = "1215--1222", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21246", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2006", } @Article{Olszewski:2007:DES, author = "S. Olszewski and T. Roli{\'n}ski", title = "Density of electron states in crystalline systems calculated in the presence and absence of the magnetic field", journal = j-IJQC, volume = "107", number = "5", pages = "1223--1240", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21245", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2006", } @Article{Sun:2007:TSS, author = "Lili Sun and Yingfei Chang and Bo Hong and Rongshun Wang", title = "Theoretical studies of structures and stabilities of endohedral fullerenes {X$^{0 / n+}$ @ C$_32$ (X $=$ H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1{\rm --}3)}", journal = j-IJQC, volume = "107", number = "5", pages = "1241--1247", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21248", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Motiu:2007:RPH, author = "Stefan Motiu and Daniela Dogaru and Valentin Gogonea", title = "Reactivation pathway of the hydrogenase {H-cluster}: {Density} functional theory study", journal = j-IJQC, volume = "107", number = "5", pages = "1248--1252", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21236", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Oct 2006", } @Article{Duan:2007:DFT, author = "Chunsheng Duan and Qunyan Wu and Hongkun Ma and Xinming Zhou and Zhengyu Zhou", title = "Density functional theory study of the interaction between formamide and uracil", journal = j-IJQC, volume = "107", number = "5", pages = "1253--1260", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21254", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Nov 2006", } @Article{Xie:2007:EAD, author = "Hujun Xie and Zexing Cao", title = "Electron attachment to the {DNA} bases adenine and guanine and dehydrogenation of their anionic derivatives: {Density} functional study", journal = j-IJQC, volume = "107", number = "5", pages = "1261--1269", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21252", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Shukla:2007:RGM, author = "P. K. Shukla and P. C. Mishra and S. Suhai", title = "Reactions of guanine with methyl chloride and methyl bromide: {O6}-methylation versus charge transfer complex formation", journal = j-IJQC, volume = "107", number = "5", pages = "1270--1283", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21233", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2006", } @Article{Anonymous:2007:NJGa, author = "Anonymous", title = "Notice: {Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase S$_N$2 reactions of X$^-$ with CH$_3$OY (X, Y $=$ Cl, Br, I), International Journal of Quantum Chemistry (2006)}", journal = j-IJQC, volume = "107", number = "5", pages = "1284--1284", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21304", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:36 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Gai:2007:TSGa}.", abstract = "The original article to which this notice refers was published in the International Journal of Quantum Chemistry (2007).", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jan 2007", } @Article{Saha:2007:FGH, author = "Aparna Saha and Pranab Sarkar and S. Adhikari", title = "{Fourier} grid {Hamiltonian}-based multidimensional {Floquet} propagator method for continuous, pulsed, and bichromatic laser field: {Application} to the multiphoton dissociation dynamics of {HCN} molecule", journal = j-IJQC, volume = "107", number = "6", pages = "1285--1294", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21265", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Dec 2006", } @Article{Liao:2007:NMA, author = "Bo Liao and Jiawei Luo and Renfa Li and Wen Zhu", title = "Novel method for analyzing proteome", journal = j-IJQC, volume = "107", number = "6", pages = "1295--1300", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21287", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2006", } @Article{Shilyaeva:2007:RRB, author = "Ksenia Shilyaeva and Nils Elander and Evgeny Yarevsky", title = "Role of resonances in building cross sections: {Comparison} between the {Mittag-Leffler} and the {$T$}-matrix {Green} function expansion approaches", journal = j-IJQC, volume = "107", number = "6", pages = "1301--1315", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21257", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2006", } @Article{Park:2007:SSG, author = "Sung-Woo Park and Suk Im and Sungyul Lee and C. Desfran{\c{c}}ois", title = "Structure and stability of {glycine--(H$_2$O)$_3$} cluster and anion: {Zwitterion} vs. canonical glycine", journal = j-IJQC, volume = "107", number = "6", pages = "1316--1327", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21255", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{Takeda:2007:ICD, author = "R. Takeda and S. Yamanaka and M. Shoji and K. Yamaguchi", title = "Ab initio calculation of the {Dzyaloshinskii--Moriya} parameters: Spin-orbit {GSO-HF}, {DFT}, and {CI} approaches", journal = j-IJQC, volume = "107", number = "6", pages = "1328--1334", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21267", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{Obolensky:2007:IEV, author = "O. I. Obolensky and V. V. Semenikhina and A. V. Solov'yov and W. Greiner", title = "Interplay of electrostatic and {van der Waals} forces in coronene dimer", journal = j-IJQC, volume = "107", number = "6", pages = "1335--1343", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21253", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{Cours:2007:FPE, author = "T. Cours and S. Canneaux and F. Bohr", title = "Features of the potential energy surface for the reaction of {HO$_2$} radical with acetone", journal = j-IJQC, volume = "107", number = "6", pages = "1344--1354", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21269", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{Fan:2007:EQS, author = "Kaimin Fan and Yujun Zheng and Weiyi Ren and Shiliang Ding", title = "Exact quantum solutions of general driven time-dependent quantum quadratic system", journal = j-IJQC, volume = "107", number = "6", pages = "1355--1366", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21262", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{El-Nakat:2007:DBD, author = "John Hanna El-Nakat and Noha Ghanem and Paolo Yammine and Gary Willett and Keith Fisher", title = "Determination of bond dissociation energies using mass spectrometry", journal = j-IJQC, volume = "107", number = "6", pages = "1367--1372", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21261", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2006", } @Article{Gai:2007:DFT, author = "Jing-Gang Gai and Yi Ren", title = "Density functional theory study on the reactions of {X$^-$ with CH$_3$SY (X, Y $=$ F, Cl, Br, I)}", journal = j-IJQC, volume = "107", number = "6", pages = "1373--1381", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21271", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See notice \cite{Anonymous:2007:NJGb}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{Yanai:2007:NIM, author = "Takeshi Yanai and Robert J. Harrison and Takahito Nakajima and Yasuyuki Ishikawa and Kimihiko Hirao", title = "New implementation of molecular double point-group symmetry in four-component relativistic {Gaussian}-type spinors", journal = j-IJQC, volume = "107", number = "6", pages = "1382--1389", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21266", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2006", } @Article{Rasmussen:2007:FFM, author = "Thomas D. Rasmussen and Pengyu Ren and Jay W. Ponder and Frank Jensen", title = "Force field modeling of conformational energies: {Importance} of multipole moments and intramolecular polarization", journal = j-IJQC, volume = "107", number = "6", pages = "1390--1395", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21278", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2006", } @Article{Tyutyulkov:2007:NCN, author = "N. Tyutyulkov and N. Drebov and A. Staykov and A. Tadjer", title = "New class of non-{Kekul{\'e}} radical polymethines: {Theoretical} study", journal = j-IJQC, volume = "107", number = "6", pages = "1396--1404", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21270", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{Marmorino:2007:ALB, author = "M. G. Marmorino and Ryan W. Bauernfeind", title = "Approximate lower bounds of the {Weinstein} and {Temple} variety", journal = j-IJQC, volume = "107", number = "6", pages = "1405--1414", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21268", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{Schmiedekamp:2007:SCC, author = "Ann M. Schmiedekamp and Anthony Ginnetti and Brian Piccione and Kevin Cannon and M. Dominic Ryan", title = "Six-coordinate {Co$^{2+}$} with imidazole, {NH$_3$}, and {H$_2$O} ligands: {Approaching} spin crossover", journal = j-IJQC, volume = "107", number = "6", pages = "1415--1429", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21282", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Dec 2006", } @Article{Singh:2007:CAB, author = "Ajeet Singh and Shampa Chakraborty and Bishwajit Ganguly", title = "Conformational analysis and the binding sites of nitrilotriacetamide: {A} computational study", journal = j-IJQC, volume = "107", number = "6", pages = "1430--1436", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21264", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2006", } @Article{Ren:2007:DHC, author = "Haizhen Ren and Fuji Zhang", title = "Double hexagonal chains with maximal energy", journal = j-IJQC, volume = "107", number = "6", pages = "1437--1445", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21256", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Nov 2006", } @Article{Pupyshev:2007:SPJ, author = "Vladimir I. Pupyshev", title = "Simplest proof of the {Jahn--Teller} theorem for molecular systems", journal = j-IJQC, volume = "107", number = "6", pages = "1446--1453", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21288", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Dec 2006", } @Article{Mendizabal:2007:TSI, author = "Fernando Mendiz{\'a}bal and Claudio Olea-Azar and Sebastian Miranda", title = "Theoretical study of the interaction d$^{10}$-d$^8$ between {Pt(0)} and {M(I)} on the {[Pt(PH$_3$)$_3$MPH$_3$]} complexes {(M $=$ Cu, Ag, Au)}", journal = j-IJQC, volume = "107", number = "6", pages = "1454--1458", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21294", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2007", } @Article{Hongo:2007:DMC, author = "Kenta Hongo and Yoshiyuki Kawazoe and Hiroshi Yasuhara", title = "Diffusion {Monte Carlo} study of correlation in the hydrogen molecule", journal = j-IJQC, volume = "107", number = "6", pages = "1459--1467", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21277", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{Chen:2007:DBQ, author = "Jincan Chen and Yong Shen and Siyan Liao and Lanmei Chen and Kangcheng Zheng", title = "{DFT}-based {QSAR} study and molecular design of {AHMA} derivatives as potent anticancer agents", journal = j-IJQC, volume = "107", number = "6", pages = "1468--1478", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21285", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2006", } @Article{Lu:2007:SEN, author = "Yun-Xiang Lu and Jian-Wei Zou and Yan-Hua Wang and Qing-Sen Yu", title = "Substituent effects on noncovalent halogen\slash $ \pi $ interactions: {Theoretical} study", journal = j-IJQC, volume = "107", number = "6", pages = "1479--1486", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21279", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Dec 2006", } @Article{Gai:2007:TSGb, author = "Jing-Gang Gai and Yi Ren", title = "Theoretical study of the gas-phase ion pairs {S$_N$2} reactions of {LiX} with {CH$_3$SY (X, Y $=$ F, Cl, Br, I)}", journal = j-IJQC, volume = "107", number = "6", pages = "1487--1494", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21284", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See notice \cite{Anonymous:2007:NJGa,Anonymous:2007:NJGc}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2006", } @Article{Tang:2007:DSMa, author = "Yi-Zhen Tang and Hao Sun and Ya-Ru Pan and Xiu-Mei Pan and Rong-Shun Wang", title = "{DFT} studies on the multi-channel reaction of {CH$_3$ S+NO$_2$}", journal = j-IJQC, volume = "107", number = "6", pages = "1495--1501", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21291", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Dec 2006", } @Article{Hao:2007:GVF, author = "Feng-You Hao and Yong-Fang Zhao and Xiao-Gong Jing and Xin-Ying Li and Feng-Li Liu", title = "Geometries, vibrational frequencies, and electron affinities of {X$_2$Cl (X $=$ C, Si, Ge)} clusters", journal = j-IJQC, volume = "107", number = "6", pages = "1502--1507", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21274", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{Stashans:2007:HDP, author = "Arvids Stashans and Richard Rivera", title = "{H}-doped {PbTiO$_3$}: {Structure} and electronic properties", journal = j-IJQC, volume = "107", number = "6", pages = "1508--1513", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21273", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{Cicero:2007:SOH, author = "Giancarlo Cicero and Chiara Carbonera and Karin Valeg{\aa}rd and Janos Hajdu and Inger Andersson and Graziella Ranghino", title = "Study of the oxidative half-reaction catalyzed by a non-heme ferrous catalytic center by means of structural and computational methodologies", journal = j-IJQC, volume = "107", number = "6", pages = "1514--1522", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21275", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Dec 2006", } @Article{VanSickle:2007:EDF, author = "Karina {Van Sickle} and Lori Marie Culberson and Jeremy Levin Holzmacher and Mauricio Cafiero", title = "Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: {Applications} to horseradish peroxidase", journal = j-IJQC, volume = "107", number = "6", pages = "1523--1531", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21289", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2007", } @Article{Jalbout:2007:SEE, author = "Abraham F. Jalbout", title = "Stabilization of an excess electron on molecular surfaces by a pair of {HF} molecules", journal = j-IJQC, volume = "107", number = "6", pages = "1532--1539", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21283", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2006", } @Article{Anonymous:2007:NJGb, author = "Anonymous", title = "Notice: {Jing-Gang Gai, Yi Ren, Density functional theory study on the reactions of X$^-$ with CH$_3$SY (X, Y $=$ F, Cl, Br, I) International Journal of Quantum Chemistry (2006)}", journal = j-IJQC, volume = "107", number = "6", pages = "1540--1540", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21305", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Gai:2007:DFT}.", abstract = "The original article to which this erratum refers was published in the International Journal of Quantum Chemistry (2006).", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jan 2007", } @Article{Anonymous:2007:NJGc, author = "Anonymous", title = "Notice: {Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase ion pairs S$_N$2 reactions of LiX with CH$_3$SY (X, Y = F, Cl, Br, I) International Journal of Quantum Chemistry (2006)}", journal = j-IJQC, volume = "107", number = "6", pages = "1541--1541", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21306", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Gai:2007:TSGb}.", abstract = "The original article to which this notice refers was published in the International Journal of Quantum Chemistry (2006).", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jan 2007", } @Article{Marmorino:2007:NLB, author = "M. G. Marmorino", title = "New lower bound formula from the local energy", journal = j-IJQC, volume = "107", number = "7", pages = "1543--1547", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21297", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2007", } @Article{Aquino:2007:HAS, author = "N. Aquino and G. Campoy and H. E. {Montgomery, Jr.}", title = "Highly accurate solutions for the confined hydrogen atom", journal = j-IJQC, volume = "107", number = "7", pages = "1548--1558", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21313", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2007", } @Article{Roohi:2007:BSH, author = "H. Roohi and B. Machiabadi", title = "Blue-shifted {H}-bond in aromatic sulfines: {An} ab initio calculation", journal = j-IJQC, volume = "107", number = "7", pages = "1559--1565", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21295", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2007", } @Article{Pettey:2007:QWP, author = "Lucas R. Pettey and Robert E. Wyatt", title = "Quantum wave packet dynamics on multidimensional adaptive grids: {Applications} of the moving boundary truncation method", journal = j-IJQC, volume = "107", number = "7", pages = "1566--1573", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21301", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jan 2007", } @Article{Essa:2007:HMT, author = "Ali Hashem Essa", title = "{Hammett MSP} and {Taft DSP} analysis of substituent effects on {Mulliken} charges of 1-(arylmethylene)-1 {H}-cyclopropanaphthalene", journal = j-IJQC, volume = "107", number = "7", pages = "1574--1577", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21293", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jan 2007", } @Article{Talman:2007:MEN, author = "James D. Talman", title = "Multipole expansions for numerical orbital products", journal = j-IJQC, volume = "107", number = "7", pages = "1578--1584", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21308", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Feb 2007", } @Article{Zhang:2007:NMM, author = "Dongju Zhang and Hui Sun and Fang Wang and Chengbu Liu", title = "{NO} migration from {N}-methyl-{N}-nitrosobenzene-sulfonamide to 3,6-dibromocarbazole: {Concerted} or stepwise reaction path?", journal = j-IJQC, volume = "107", number = "7", pages = "1585--1589", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21299", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2007", } @Article{Kalaiselvan:2007:ROB, author = "Anbarasan Kalaiselvan and Ponnambalam Venuvanalingam", title = "Ring opening of boriranes vis-{\`a}-vis aziridines: {An} ab initio and {DFT} probe on the mechanisms", journal = j-IJQC, volume = "107", number = "7", pages = "1590--1597", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21302", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2007", } @Article{Dai:2007:TSR, author = "Guo-Liang Dai and Kang-Nian Fan", title = "Theoretical study of the reaction of {Cr$^+$} with {SCO} in gas phase", journal = j-IJQC, volume = "107", number = "7", pages = "1598--1607", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21286", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jan 2007", } @Article{Martinez-Y-Romero:2007:AAR, author = "R. P. Mart{\'\i}nez-Y-Romero and H. N. N{\'u}{\~n}ez-Y{\'e}pez and A. L. Salas-Brito", title = "Algebraic approach to radial ladder operators in the hydrogen atom", journal = j-IJQC, volume = "107", number = "7", pages = "1608--1613", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21317", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2007", } @Article{Zhu:2007:ESS, author = "Yulan Zhu and Shuyu Zhou and Yuhe Kan and Zhongmin Su", title = "Electronic structures and spectra of porphyrin with fused benzoheterocycles: {DFT} and {TDDFT-PCM} investigations", journal = j-IJQC, volume = "107", number = "7", pages = "1614--1623", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21296", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2007", } @Article{Guo:2007:DFS, author = "Ling Guo", title = "Density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic aluminum nitride clusters", journal = j-IJQC, volume = "107", number = "7", pages = "1624--1631", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21303", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jan 2007", } @Article{Luo:2007:FPS, author = "Chen Luo and Chenggang Zhou and Jinping Wu and T. J. Dhilip Kumar and Naduvalath Balakrishnan and Robert C. Forrey and Hansong Cheng", title = "First principles study of small palladium cluster growth and isomerization", journal = j-IJQC, volume = "107", number = "7", pages = "1632--1641", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21315", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2007", } @Article{Bernardi:2007:WSL, author = "R. C. Bernardi and D. E. B. Gomes and P. G. Pascutti and A. S. Ito and C. A. Taft and A. T. Ota", title = "Water solvent and local anesthetics: {A} computational study", journal = j-IJQC, volume = "107", number = "7", pages = "1642--1649", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21300", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Feb 2007", } @Article{Vayssilov:2007:PTH, author = "Georgi Vayssilov and Tzonka Mineva", title = "Preface: {Third Humboldt Conference} on {Computational Chemistry}", journal = j-IJQC, volume = "107", number = "8", pages = "1651--1652", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21280", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jan 2007", } @Article{Anonymous:2007:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "107", number = "8", pages = "1653--1656", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21281", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jan 2007", } @Article{Gotsev:2007:LRC, author = "Martin G. Gotsev and Petko M. Ivanov", title = "Large-ring cyclodextrins. {Further} support for the preferred conformations of {CD26} in water solution: {Molecular} dynamics studies on {CD26}-derived conformations of {CDn} $ (n = 24, 25, 27, 28, 29, 30) $", journal = j-IJQC, volume = "107", number = "8", pages = "1657--1672", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21216", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2006", } @Article{Douvropoulos:2007:PWF, author = "Theodosios G. Douvropoulos", title = "Positive width function and energy indeterminacies in ammonia molecule", journal = j-IJQC, volume = "107", number = "8", pages = "1673--1687", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21243", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Nov 2006", } @Article{Zhekova:2007:TSS, author = "H. Zhekova and A. Tadjer and A. Ivanova and J. Petrova and N. Gospodinova", title = "Theoretical study of the structure and electronic spectra of fully protonated emeraldine oligomers", journal = j-IJQC, volume = "107", number = "8", pages = "1688--1706", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21241", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2006", } @Article{Bora:2007:PMP, author = "Alina Bora and E. Seclaman and L. Kurunczi and Simona Funar-Timofei", title = "A preliminary {MTD-PLS} study for androgen receptor binding of steroid compounds", journal = j-IJQC, volume = "107", number = "8", pages = "1707--1713", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21311", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Feb 2007", } @Article{Careja:2007:MMS, author = "Valentin Careja and Simona Muntean and Mircea Mracec and Ludovic Sayti and Zeno Simon", title = "Molecular modeling of some calcium and magnesium ionic bridges", journal = j-IJQC, volume = "107", number = "8", pages = "1714--1718", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21272", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Dec 2006", } @Article{Tadjer:2007:ESD, author = "A. Tadjer and A. Ivanova and Y. Velkov and S. Tzvetanov and M. Gotsev and B. Radoev", title = "Exploratory study of dielectric properties of insoluble monolayers: {Molecular} models", journal = j-IJQC, volume = "107", number = "8", pages = "1719--1735", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21239", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2006", } @Article{Jantschi:2007:MOW, author = "Lorentz J{\"a}ntschi and Sorana-Daniela Bolboac{\=a}", title = "Modeling the octanol--water partition coefficient of substituted phenols by the use of structure information", journal = j-IJQC, volume = "107", number = "8", pages = "1736--1744", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21292", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jan 2007", } @Article{Rusu:2007:CAM, author = "T. Rusu and V. Bulacovschi", title = "Computer aid molecular design based on meta-heuristics techniques", journal = j-IJQC, volume = "107", number = "8", pages = "1745--1751", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21347", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Popova:2007:ISS, author = "Angelina D. Popova and Miglena. K. Georgieva and Ognyan. I. Petrov and Katya. V. Petrova and Evelina. A. Velcheva", title = "{IR} spectral and structural studies of 4-aminobenzenesulfonamide (sulfanilamide)-d$_0$, -d$_4$, and -$^{15}${N}, as well as their azanions: {Combined DFT B3LYP\slash experimental} approach", journal = j-IJQC, volume = "107", number = "8", pages = "1752--1764", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21242", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2006", } @Article{Velkov:2007:FPS, author = "Zhivko Velkov and Yasen Velkov and Elena Balabanova and Alia Tadjer", title = "First principle study of the structure of conjugated amides and thioamides", journal = j-IJQC, volume = "107", number = "8", pages = "1765--1771", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21234", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2006", } @Article{Vrcek:2007:DSR, author = "Valerije Vrcek", title = "{DFT} study of rearrangements in cyclopentylheptenyl carbocations", journal = j-IJQC, volume = "107", number = "8", pages = "1772--1781", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21258", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Mracec:2007:NPI, author = "Maria Mracec and Aurelia Pascariu and Stefan Berger and Mircea Mracec", title = "New possible ionic structures in {Wittig} reaction: {Analysis} of stability and rotation barriers by semiempirical {PM3} method", journal = j-IJQC, volume = "107", number = "8", pages = "1782--1793", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21298", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jan 2007", } @Article{Ostopovici:2007:EBS, author = "Liliana Ostopovici and Maria Mracec and Mircea Mracec and Ana Borota", title = "Exploring the binding site of the human muscarinic {M3} receptor: {Homology} modeling and docking study", journal = j-IJQC, volume = "107", number = "8", pages = "1794--1802", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21290", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jan 2007", } @Article{Borota:2007:CAS, author = "Ana Borota and Maria Mracec and Ramona Rad and Liliana Ostopovici and Mircea Mracec", title = "Conformational analysis for some nonclassical antagonists of histamine {H3} receptor", journal = j-IJQC, volume = "107", number = "8", pages = "1803--1813", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21263", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2006", } @Article{Petkova:2007:IBA, author = "Nevena I. Petkova and Rositca D. Nikolova and Anka G. Bojilova and Georgi N. Vayssilov", title = "Influence of {BH$_3$} and alkaline cation released from the reduction agent on a tandem reduction\slash acylation {reaction---A} computational study", journal = j-IJQC, volume = "107", number = "8", pages = "1814--1825", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21320", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Feb 2007", } @Article{Viskolcz:2007:TFC, author = "B{\'e}la Viskolcz and Milan Szori and Robert Izsak and Szilard N. Fejer and Imre G. Csizmadia", title = "Thermodynamic functions of conformational changes, part {IV}: {Functional} analysis of conformational entropy of substituted ethane and methanol", journal = j-IJQC, volume = "107", number = "8", pages = "1826--1834", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21319", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2007", } @Article{Raissi:2007:AEE, author = "Heidar Raissi and Effat Moshfeghi and Abraham F. Jalbout and Mohammad Saeid Hosseini and Mustapha Fazli", title = "An approach to estimate the energy and strength of the intramolecular hydrogen bond in different conformers of 4-methylamino-3-penten-2-one", journal = j-IJQC, volume = "107", number = "9", pages = "1835--1845", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21310", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2007", } @Article{Wang:2007:PMA, author = "Lei Wang and Haijun Wang", title = "Planar mono-, di-aza- and phospha-naphthalene: {Structure} and aromaticity", journal = j-IJQC, volume = "107", number = "9", pages = "1846--1855", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21325", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2007", } @Article{Shi:2007:TIA, author = "De-Heng Shi and Jin-Feng Sun and Zun-Lue Zhu and Heng Ma and Yu-Fang Liu and Zheng-He Zhu", title = "Theoretical investigations on analytical potential energy function and spectroscopic parameters for the state {b\,$^3 \Pi_u$} of dimer {$^7$Li$_2$}", journal = j-IJQC, volume = "107", number = "9", pages = "1856--1863", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21324", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2007", } @Article{Patil:2007:NIM, author = "S. H. Patil and K. D. Sen", title = "Net information measures for modified {Yukawa} and {Hulth{\'e}n} potentials", journal = j-IJQC, volume = "107", number = "9", pages = "1864--1874", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21333", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Sun:2007:TSD, author = "Hui Sun and Dongju Zhang and Chen Ma and Chengbu Liu", title = "Theoretical study on the {Diels--Alder} reaction of cyclopentadiene with methacrolein catalyzed by diethylimidazolium cation", journal = j-IJQC, volume = "107", number = "9", pages = "1875--1885", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21331", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Chi:2007:TEO, author = "Xian X. Chi and Yong Liu", title = "Theoretical evidence of $d$-orbital aromaticity in anionic metal {X$^3_{\_ \, \_ }$ (X = Sc, Y, La)} clusters", journal = j-IJQC, volume = "107", number = "9", pages = "1886--1896", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21326", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Wu:2007:SNI, author = "Junyong Wu and Jingchang Zhang and Zhaoxu Wang and Weiliang Cao", title = "Study on the nature of interaction of {BrCl} with {HF}, {H$_2$O}, and {NH$_3$}", journal = j-IJQC, volume = "107", number = "9", pages = "1897--1906", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21316", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Feb 2007", } @Article{Tang:2007:DSMb, author = "Yi-Zhen Tang and Hao Sun and Ya-Ru Pan and Xiu-Mei Pan and Rong-Shun Wang", title = "{DFT} studies on the mechanism of the reaction of {C$_2$H$_5$S} with {NO$_2$}", journal = j-IJQC, volume = "107", number = "9", pages = "1907--1914", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21327", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Mar 2007", } @Article{Sun:2007:TSA, author = "Jiao Sun and Wen-Cai Lu and Hong Wang and Li-Zhen Zhao and Ze-Sheng Li and Chia-Chung Sun", title = "Theoretical study on {Al$_n$O$_2$} $ (n = 1 {\rm - -}10)$ clusters and {O$_2$} adsorption on the {Al(111)} surface", journal = j-IJQC, volume = "107", number = "9", pages = "1915--1924", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21328", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2007", } @Article{Zhu:2007:TSS, author = "Feng Zhu and Rui Li and Dacheng Feng and Maoxia He and Zhengting Cai", title = "Theoretical studies of sulbactam: {Reactions} after acylation", journal = j-IJQC, volume = "107", number = "9", pages = "1925--1934", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21307", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Mar 2007", } @Article{Jalbout:2007:EPD, author = "Abraham F. Jalbout", title = "Electrostatic potential--density relationships in molecules", journal = j-IJQC, volume = "107", number = "10", pages = "1935--1942", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21314", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Lammert:2007:DLF, author = "Paul E. Lammert", title = "Differentiability of {Lieb} functional in electronic density functional theory", journal = j-IJQC, volume = "107", number = "10", pages = "1943--1953", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21342", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Apr 2007", } @Article{Burrows:2007:TCT, author = "B. L. Burrows and A. T. Amos", title = "The theory of currents through small bridge molecules", journal = j-IJQC, volume = "107", number = "10", pages = "1954--1969", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21345", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2007", } @Article{Liu:2007:NCF, author = "Liwei Liu and Tianming Wang", title = "Novel characterization of the folding of proteins", journal = j-IJQC, volume = "107", number = "10", pages = "1970--1974", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21341", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2007", } @Article{Mathar:2007:TFD, author = "Richard J. Mathar", title = "Table of {Feynman} diagrams of the interacting {Fermion Green}'s function", journal = j-IJQC, volume = "107", number = "10", pages = "1975--1984", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21334", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Xu:2007:RMP, author = "Dan Xu and Xian-Yang Chen and Shu-Guang Wang", title = "Reaction mechanism of platinum dimer cation with ammonia based on the relativistic density functional study", journal = j-IJQC, volume = "107", number = "10", pages = "1985--1993", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21346", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2007", } @Article{Hu:2007:PUP, author = "Jie Hu and Feng Liu and Qing-Tian Meng and Ke-Li Han", title = "Probing the ultrafast photoelectron spectra of {Br$_2$} molecule", journal = j-IJQC, volume = "107", number = "10", pages = "1994--1998", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21364", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2007", } @Article{Yang:2007:RPD, author = "Jing Yang and Qian Shu Li and Shaowen Zhang", title = "Reaction-path dynamics and theoretical rate constants for the reaction {CH$_4$ $+$ O$_3$ $ \rightarrow $ HOOO $+$ CH$_3$}", journal = j-IJQC, volume = "107", number = "10", pages = "1999--2005", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21343", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Mar 2007", } @Article{Ye:2007:EPU, author = "J. F. Ye and H. Chen and R. Note and H. Mizuseki and Y. Kawazoe", title = "Excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state of diphenylpolyenes", journal = j-IJQC, volume = "107", number = "10", pages = "2006--2014", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21361", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2007", } @Article{Sahu:2007:HBI, author = "Prabhat K. Sahu and Shyi-Long Lee", title = "Hydrogen-bond interactions in {THF--H$_2$O--HF}: {A} theoretical study", journal = j-IJQC, volume = "107", number = "10", pages = "2015--2023", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21353", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2007", } @Article{Jalbout:2007:WMR, author = "Abraham F. Jalbout and Michele Pavanello and Ludwik Adamowicz", title = "The water mediated ring closing in the formose reaction", journal = j-IJQC, volume = "107", number = "10", pages = "2024--2031", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21318", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Li:2007:QCS, author = "Rui Li and Dacheng Feng and Feng Zhu", title = "Quantum chemical study of penicillin: {Reactions} after acylation", journal = j-IJQC, volume = "107", number = "10", pages = "2032--2039", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21362", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2007", } @Article{Al-Dossary:2007:MPE, author = "O. M. Al-Dossary", title = "{Morse} potential eigen-energies through the asymptotic iteration method", journal = j-IJQC, volume = "107", number = "10", pages = "2040--2046", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21335", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:37 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Cernusak:2007:P, author = "Ivan {\v{C}}ernu{\v{s}}{\'a}k and Jozef Noga", title = "Preface", journal = j-IJQC, volume = "107", number = "11", pages = "2047--2047", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21383", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2007", } @Article{Anonymous:2007:LPc, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "107", number = "11", pages = "2048--2056", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21395", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Kurunczi:2007:AMP, author = "Ludovic Kurunczi and Simona Funar-Timofei and Alina Bora and Edward Seclaman", title = "Application of the {MTD-PLS} method to heterocyclic dye--cellulose interactions", journal = j-IJQC, volume = "107", number = "11", pages = "2057--2065", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21384", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2007", } @Article{Perpete:2007:IIS, author = "Eric A. Perp{\`e}te and Denis Jacquemin", title = "Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push--pull oligomers", journal = j-IJQC, volume = "107", number = "11", pages = "2066--2074", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21385", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Shehadi:2007:TAF, author = "Ihsan A. Shehadi", title = "{THEMATICS} analysis for functional ion channels", journal = j-IJQC, volume = "107", number = "11", pages = "2075--2081", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21386", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Angeli:2007:PIC, author = "C. Angeli and G. L. Bendazzoli and S. Borini and R. Cimiraglia and A. Emerson and S. Evangelisti and D. Maynau and A. Monari and E. Rossi and J. Sanchez-Marin and P. G. Szalay and A. Tajti", title = "The problem of interoperability: {A} common data format for quantum chemistry codes", journal = j-IJQC, volume = "107", number = "11", pages = "2082--2091", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21387", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2007", } @Article{Hardman:2007:FTA, author = "Samantha J. O. Hardman and Katherine C. Thompson", title = "The fluorescence transition of 2-aminopurine in double- and single-stranded {DNA}", journal = j-IJQC, volume = "107", number = "11", pages = "2092--2099", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21388", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 May 2007", } @Article{Kairys:2007:SBS, author = "Visvaldas Kairys and Miguel X. Fernandes", title = "{SitCon}: {Binding} site residue conservation visualization and protein sequence-to-function tool", journal = j-IJQC, volume = "107", number = "11", pages = "2100--2110", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21396", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Handzlik:2007:AOQ, author = "Jaros{\l}aw Handzlik", title = "Application of the {ONIOM (QM\slash QM)} method in the study of molybdena--silica system active in olefin metathesis", journal = j-IJQC, volume = "107", number = "11", pages = "2111--2119", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21397", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Latino:2007:NNA, author = "Diogo A. R. S. Latino and Filomena F. M. Freitas and Jo{\~a}o Aires-De-Sousa and Fernando M. S. Silva Fernandes", title = "Neural networks to approach potential energy surfaces: {Application} to a molecular dynamics simulation", journal = j-IJQC, volume = "107", number = "11", pages = "2120--2132", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21398", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Benkova:2007:EPF, author = "Zuzana Benkov{\'a} and Ivan {\v{C}}ernu{\v{s}}{\'a}k and Pavol Zahradn{\'\i}k", title = "Electric properties of formaldehyde, thioformaldehyde, urea, formamide, and thioformamide --- {Post-HF} and {DFT} study", journal = j-IJQC, volume = "107", number = "11", pages = "2133--2152", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21399", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2007", } @Article{Politzer:2007:NFB, author = "Peter Politzer and Jane S. Murray and Pat Lane and Alejandro Toro-Labb{\'e}", title = "A noteworthy feature of bond dissociation\slash formation reactions", journal = j-IJQC, volume = "107", number = "11", pages = "2153--2157", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21400", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Milko:2007:ADF, author = "Mat{\'u}{\v{s}} Milko and Jozef Noga and {\v{S}}tefan Varga", title = "Accuracy of density fitting in calculation of two-electron repulsion integrals in periodic systems", journal = j-IJQC, volume = "107", number = "11", pages = "2158--2168", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21401", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Fartaria:2007:FFS, author = "Rui P. S. Fartaria and Filomena F. M. Freitas and Fernando M. S. Silva Fernandes", title = "A force field for simulating ethanol adsorption on {Au(111)} surfaces. {A DFT} study", journal = j-IJQC, volume = "107", number = "11", pages = "2169--2177", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21402", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Hudaky:2007:PKO, author = "P{\'e}ter Hud{\'a}ky and Andr{\'a}s Perczel", title = "p {K$_a$} optimized catalysis in serine proteinases, an ab initio study on the catalytic {His}", journal = j-IJQC, volume = "107", number = "11", pages = "2178--2183", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21403", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Leszczynski:2007:P, author = "Jerzy Leszczynski", title = "Preface", journal = j-IJQC, volume = "107", number = "12", pages = "2185--2185", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21422", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2007", } @Article{Pinchon:2007:NIF, author = "Didier Pinchon and Philip E. Hoggan", title = "New index functions for storing {Gaunt} coefficients", journal = j-IJQC, volume = "107", number = "12", pages = "2186--2196", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21337", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2007", } @Article{OBrien:2007:OQC, author = "Kerrie A. O'Brien and E. A. Salter and A. Wierzbicki", title = "{ONIOM} quantum chemistry study of cyclic nucleotide recognition in phosphodiesterase 5", journal = j-IJQC, volume = "107", number = "12", pages = "2197--2203", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21332", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Dinadayalane:2007:CIT, author = "T. C. Dinadayalane and Leonid Gorb and Tomekia Simeon and Helena Dodziuk", title = "Cumulative $ \pi $-$ \pi $ interaction triggers unusually high stabilization of linear hydrocarbons inside the single-walled carbon nanotube", journal = j-IJQC, volume = "107", number = "12", pages = "2204--2210", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21366", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 May 2007", } @Article{Kaczmarek:2007:ETL, author = "Anna Kaczmarek and T. C. Dinadayalane and Jerzy {\L}ukaszewicz and Jerzy Leszczynski", title = "Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: {A} theoretical study", journal = j-IJQC, volume = "107", number = "12", pages = "2211--2219", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21323", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Mar 2007", } @Article{Bera:2007:PWS, author = "Partha P. Bera and Paul v. R. Schleyer and Henry F. {Schaefer III}", title = "Periodane: {A} wealth of structural possibilities revealed by the {Kick} procedure", journal = j-IJQC, volume = "107", number = "12", pages = "2220--2223", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21322", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2007", } @Article{Mazurkiewicz:2007:CEE, author = "Kamil Mazurkiewicz and Maciej Hara{\'n}czyk and Maciej Gutowski and Janusz Rak", title = "Can an excess electron localize on a purine moiety in the adenine--thymine {Watson--Crick} base pair? {A} computational study", journal = j-IJQC, volume = "107", number = "12", pages = "2224--2232", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21359", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2007", } @Article{Sumpter:2007:INS, author = "Bobby G. Sumpter and Vincent Meunier and {\'A}lvaro V{\'a}zquez-Mayagoitia and Ronald K. Castellano", title = "Investigation of the nanoscale self-assembly of donor-$ \sigma $-acceptor molecules", journal = j-IJQC, volume = "107", number = "12", pages = "2233--2242", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21411", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2007", } @Article{Loos:2007:CIC, author = "Pierre-Fran{\c{c}}ois Loos and Xavier Assfeld", title = "Core-ionized and core-excited states of macromolecules", journal = j-IJQC, volume = "107", number = "12", pages = "2243--2252", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21410", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Liu:2007:IIE, author = "Dan Liu and Frank Hagelberg", title = "Impact of internal electron transfer on the structure of {C$_{74}$} encapsulating {Sc} and {La} metal atom impurities", journal = j-IJQC, volume = "107", number = "12", pages = "2253--2260", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21382", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Weldon:2007:ICP, author = "Abby Jones Weldon and Gregory S. Tschumper", title = "Intrinsic conformational preferences of and an anomeric-like effect in 1-substituted silacyclohexanes", journal = j-IJQC, volume = "107", number = "12", pages = "2261--2265", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21336", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Apr 2007", } @Article{Zakjevskii:2007:EPS, author = "V. V. Zakjevskii and O. Dolgounitcheva and V. G. Zakrzewski and J. V. Ortiz", title = "Electron propagator studies of vertical electron detachment energies and isomerism in purinic deoxyribonucleotides", journal = j-IJQC, volume = "107", number = "12", pages = "2266--2273", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21330", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Mar 2007", } @Article{Szefczyk:2007:QCA, author = "Borys Szefczyk and Frederik Claeyssens and Adrian J. Mulholland and W. Andrzej Sokalski", title = "Quantum chemical analysis of reaction paths in chorismate mutase: {Conformational} effects and electrostatic stabilization", journal = j-IJQC, volume = "107", number = "12", pages = "2274--2285", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21354", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2007", } @Article{Murray:2007:PNT, author = "Jane S. Murray and Pat Lane and Peter Politzer", title = "A predicted new type of directional noncovalent interaction", journal = j-IJQC, volume = "107", number = "12", pages = "2286--2292", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21352", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Apr 2007", } @Article{Tchougreeff:2007:I, author = "Andrei L. Tchougr{\'e}eff", title = "Introduction", journal = j-IJQC, volume = "107", number = "13", pages = "2293--2293", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21463", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Jun 2007", } @Article{Verberck:2007:NFC, author = "B. Verberck and K. H. Michel", title = "Nanotube field of {C$_{60}$} and {C$_{70}$} molecules in carbon nanotubes", journal = j-IJQC, volume = "107", number = "13", pages = "2294--2319", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21309", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2007", } @Article{Soluyanov:2007:TEN, author = "A. A. Soluyanov and S. N. Zagoulaev and I. V. Abarenkov", title = "Time evolution of the {Neel} state", journal = j-IJQC, volume = "107", number = "13", pages = "2320--2330", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21349", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2007", } @Article{Aldongarov:2007:CSP, author = "Anuar Aldongarov and Nikolay N. Barashkov and Irina S. Irgibaeva", title = "Calculated spectral properties of perylene orange, perylene red, and their complex with sodium azide", journal = j-IJQC, volume = "107", number = "13", pages = "2331--2342", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21312", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2007", } @Article{Shamsutdinov:2007:IMS, author = "A. F. Shamsutdinov and T. F. Shamsutdinov and D. V. Chachkov and A. G. Shamov and G. M. Khrapkovskii", title = "The influence of molecular structure on the change of the {Arrhenius} factor of gas-phase elimination of nitric acid from nitroalkanes", journal = j-IJQC, volume = "107", number = "13", pages = "2343--2352", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21394", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2007", } @Article{Buzko:2007:IDS, author = "Vladimir Buzko and Igor Sukhno and Margarita Buzko", title = "Ab initio and {DFT} study of {La$^{3+}$} hydration", journal = j-IJQC, volume = "107", number = "13", pages = "2353--2360", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21338", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2007", } @Article{Sheka:2007:DAO, author = "Elena F. Sheka", title = "Donor--acceptor origin of fullerene {C$_{60}$} dimerization", journal = j-IJQC, volume = "107", number = "13", pages = "2361--2371", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21420", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "24 May 2007", } @Article{Zagidullina:2007:QCI, author = "Aygul E. Zagidullina and Ivan V. Vakulin and Olga S. Vostrikova and Rifkat F. Talipov", title = "Quantum chemical investigation of donor--acceptor complexes of trimethylaluminum with {Lewis} bases of group 15 elements", journal = j-IJQC, volume = "107", number = "13", pages = "2372--2377", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21329", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Mar 2007", } @Article{Torrens:2007:NCP, author = "F. Torrens and G. Castellano", title = "Net charge and polarizability of zeolitic {Br{\o}nsted} acidic sites", journal = j-IJQC, volume = "107", number = "13", pages = "2378--2383", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21348", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2007", } @Article{Yuldasheva:2007:QCE, author = "Gulnara Yuldasheva and Georgii M. Zhidomirov", title = "Quantum-chemical examination of interaction of cytostatic-fluorouracil with deoxyribonucleic acids", journal = j-IJQC, volume = "107", number = "13", pages = "2384--2388", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21340", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2007", } @Article{Abarenkov:2007:ESN, author = "I. V. Abarenkov and I. D. Matyukevich", title = "Electronic structure of negative oxygen ion in {ZrO$_2$} crystal", journal = j-IJQC, volume = "107", number = "13", pages = "2389--2397", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21321", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2007", } @Article{Balakina:2007:MEO, author = "Marina Yu. Balakina and Olga D. Fominykh and Federico Rua and Vicen{\c{c}} Branchadell", title = "Modeling of epoxy oligomers with nonlinear optical chromophores in the main chain: molecular dynamics and quantum chemical study", journal = j-IJQC, volume = "107", number = "13", pages = "2398--2408", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21356", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 May 2007", } @Article{Dolin:2007:SHD, author = "S. P. Dolin and I. S. Flyagina and M. V. Tremasova and T. Yu. Mikhailova and A. B. Gavrilyuk and A. A. Levin", title = "The study of {H\slash D} isotope-dependent order--disorder transition in crystalline $ \alpha $-chromous acid using quantum-chemical modeling", journal = j-IJQC, volume = "107", number = "13", pages = "2409--2416", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21406", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jun 2007", } @Article{Solkan:2007:DFT, author = "V. N. Solkan and G. M. Zhidomirov and V. B. Kazansky", title = "Density functional theory studies of nitrous oxide adsorption and decomposition on {Ga-ZSM-5}", journal = j-IJQC, volume = "107", number = "13", pages = "2417--2425", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21375", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 May 2007", } @Article{Balakina:2007:NCN, author = "Marina Yu. Balakina and Olga D. Fominykh", title = "Nonempirical calculations of nonlinear optical properties of $p$-nitroaniline in acetone: {Comparison} of supermolecule and semicontinuum approaches", journal = j-IJQC, volume = "107", number = "13", pages = "2426--2433", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21371", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 May 2007", } @Article{Kusmin:2007:SHG, author = "Ilya V. Kusmin and Georgy M. Zhidomirov and Vitaly N. Solkan", title = "Swift hopping gallium over {[AlO$_4$]$^-$} tetrahedra in {Ga\slash ZSM-5}: {A DFT} study", journal = j-IJQC, volume = "107", number = "13", pages = "2434--2441", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21339", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2007", } @Article{Zverev:2007:SRE, author = "Vladislav V. Zverev and Valeriy I. Kovalenko and Irina P. Romanova and Oleg G. Sinyashin", title = "Structure and relative energies of regioisomers and valence isomers of {C$_{60}$} adducts. {HF} and {DFT} study", journal = j-IJQC, volume = "107", number = "13", pages = "2442--2453", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21373", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 May 2007", } @Article{DYachkov:2007:QCS, author = "P. N. D'Yachkov and N. V. Kharchevnikova and A. V. Dmitriev and A. V. Kuznetsov and V. V. Poroikov", title = "Quantum chemical simulation of cytochrome {P450} catalyzed aromatic oxidation: {Metabolism}, toxicity, and biodegradation of benzene derivatives", journal = j-IJQC, volume = "107", number = "13", pages = "2454--2478", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21416", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2007", } @Article{Subbotina:2007:DSC, author = "Julia O. Subbotina and Elena V. Sadchikova and Vasiliy A. Bakulev and Walter M. F. Fabian and Rainer Herges", title = "{DFT} study of cycloaddition reaction of isothiocyanates with diazoazoles to {4-imino-4H-pyrazolo[5,1-d] [1,2,3,5]} thiatriazines", journal = j-IJQC, volume = "107", number = "13", pages = "2479--2488", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21351", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 May 2007", } @Article{Garifzianova:2007:QCS, author = "Guzel G. Garifzianova and Roman V. Tsyshevskii and Alexander G. Shamov and Grigorii M. Khrapkovskii", title = "A quantum-chemical study of $n$-butane and of butane cation radical", journal = j-IJQC, volume = "107", number = "13", pages = "2489--2493", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21405", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2007", } @Article{Slanina:2007:CSR, author = "Zden{\v{e}}k Slanina and Filip Uhl{\'\i}k and Shyi-Long Lee and Ludwik Adamowicz and Shigeru Nagase", title = "Computed structures and relative stabilities of {Be@C$_{74}$}", journal = j-IJQC, volume = "107", number = "13", pages = "2494--2498", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21344", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Apr 2007", } @Article{Balashov:2007:AES, author = "Alexander Balashov and Alexandr Yu Ermilov", title = "An alternation of the equilibrium structure symmetry of {Li[C$_n$]$_1$ ($ n = 7 {\rm - -}12$)} for different $n$ and the correlation with boundary {MO} features of isolated hydrocarbons {[C$_n$]$_1$}", journal = j-IJQC, volume = "107", number = "13", pages = "2499--2506", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21372", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Jul 2007", } @Article{Yusha:2007:ESM, author = "Sergei N. Yusha and Alexander A. Projavkin and Ilia A. Dementyev and Andrei O. Kozin and Dmitry V. Korolkov", title = "The electronic structure of molybdenum {(II)} clusters with chelate ligands", journal = j-IJQC, volume = "107", number = "13", pages = "2507--2518", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21381", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2007", } @Article{Tchougreeff:2007:DMM, author = "A. L. Tchougr{\'e}eff", title = "Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements", journal = j-IJQC, volume = "107", number = "13", pages = "2519--2538", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21421", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2007", } @Article{Tchougreeff:2007:TPI, author = "A. L. Tchougr{\'e}eff and A. M. Tokmachev and I. Mayer", title = "Towards a possible ab initio molecular mechanics. {Transferability} of density matrix elements", journal = j-IJQC, volume = "107", number = "13", pages = "2539--2555", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21454", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jul 2007", } @Article{Yuryeva:2007:DSP, author = "Elmira I. Yuryeva", title = "{$ X_\alpha $-DVM} study of properties of active sites of hemoglobin upon substitution of {Fe} by other 3d-metal atoms", journal = j-IJQC, volume = "107", number = "13", pages = "2556--2563", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21418", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 May 2007", } @Article{Anonymous:2007:P, author = "Anonymous", title = "Preface", journal = j-IJQC, volume = "107", number = "14", pages = "2565--2566", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21519", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Anonymous:2007:QXL, author = "Anonymous", title = "{QSCP}-{XI}: {List} of participants", journal = j-IJQC, volume = "107", number = "14", pages = "2567--2574", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21497", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Hoshino:2007:DAE, author = "Minoru Hoshino and Yasuhiro Tsukamoto and Hiromi Nakai", title = "Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory", journal = j-IJQC, volume = "107", number = "14", pages = "2575--2585", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21430", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2007", } @Article{Gal:2007:PWF, author = "Tam{\'a}s G{\'a}l", title = "The {$N$}-particle wave function as a homogeneous functional of the density", journal = j-IJQC, volume = "107", number = "14", pages = "2586--2594", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21520", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2007", } @Article{Kaplan:2007:PDT, author = "I. G. Kaplan", title = "Problems in {DFT} with the total spin and degenerate states", journal = j-IJQC, volume = "107", number = "14", pages = "2595--2603", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21423", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jun 2007", } @Article{Glushkov:2007:COP, author = "Vitaly N. Glushkov and Nikitas Gidopoulos", title = "Constrained optimized potential method and second-order correlation energy for excited states", journal = j-IJQC, volume = "107", number = "14", pages = "2604--2615", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21464", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2007", } @Article{Gusarov:2007:VEE, author = "S. I. Gusarov and I. A. Goidenko and Yu. Yu. Dmitriev and L. N. Labzowsky", title = "Variational estimates for exchange-correlation interaction obtained within {Super-CI} approach to {MCSCF} approximation", journal = j-IJQC, volume = "107", number = "14", pages = "2616--2621", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21431", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2007", } @Article{Papp:2007:MBB, author = "P. Papp and P. Mach and I. Huba{\v{c}} and S. Wilson", title = "Many-body {Brillouin--Wigner} second-order perturbation theory: {A} robust and efficient approach to the multireference correlation problem", journal = j-IJQC, volume = "107", number = "14", pages = "2622--2631", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21514", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2007", } @Article{Glushkov:2007:DBS, author = "V. N. Glushkov and S. Wilson", title = "Distributed basis sets of s-type {Gaussian} functions for simple diatomics: {Anharmonic}-model distribution", journal = j-IJQC, volume = "107", number = "14", pages = "2632--2642", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21428", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jun 2007", } @Article{Lefebvre:2007:STB, author = "Roland Lefebvre", title = "Scattering by a triangular barrier", journal = j-IJQC, volume = "107", number = "14", pages = "2643--2649", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21360", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Palma:2007:FCF, author = "A. Palma and L. Sandoval and K. Churyumov and V. Chavushyan and A. Berezhnoy", title = "{Franck--Condon} factors for molecules observed in comets", journal = j-IJQC, volume = "107", number = "14", pages = "2650--2653", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21467", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2007", } @Article{Sedivcova-Uhlikova:2007:RTP, author = "Tereza {\v{S}}edivcov{\'a}-Uhl{\'\i}kov{\'a} and Petra R. Kapr{\'a}lov{\'a}-{\v{Z}}{\v{d}}{\'a}nsk{\'a} and Vladim{\'\i}r {\v{S}}pirko", title = "Radiative transition probabilities of {CO$^{2+}$}", journal = j-IJQC, volume = "107", number = "14", pages = "2654--2664", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2007", } @Article{Brown:2007:PHI, author = "Alex Brown", title = "The photodissociation of hydrogen iodide: {Is} it adiabatic?", journal = j-IJQC, volume = "107", number = "14", pages = "2665--2671", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21414", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 May 2007", } @Article{Bacchus-Montabonel:2007:CCT, author = "M. C. Bacchus-Montabonel and M. {\L}abuda and Y. S. Tergiman", title = "Comparison of charge transfer recombination of (3s$^2$ 3p) third row {S$^{3+}$} and {P$^{2+}$} ions with {H}", journal = j-IJQC, volume = "107", number = "14", pages = "2672--2678", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21461", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2007", } @Article{Cafiero:2007:NBO, author = "Mauricio Cafiero and Ludwik Adamowicz", title = "Non-{Born--Oppenheimer} calculations of the ground state of {H$_3$}", journal = j-IJQC, volume = "107", number = "14", pages = "2679--2686", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21412", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2007", } @Article{Palmeiro:2007:NVR, author = "R. Palmeiro and O. Casta{\~n}o", title = "New valley ridge inflection point associated to the bifurcation of a valley on potential energy surfaces", journal = j-IJQC, volume = "107", number = "14", pages = "2687--2696", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21517", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2007", } @Article{Maciel:2007:APE, author = "Glauciete S. Maciel and Ana Carla P. Bitencourt and Mirco Ragni and Vincenzo Aquilanti", title = "Alkyl peroxides: {Effect} of substituent groups on the torsional mode around the {O\bond{}O} bond", journal = j-IJQC, volume = "107", number = "14", pages = "2697--2707", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21462", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jul 2007", } @Article{Sil:2007:ASU, author = "A. N. Sil and S. Bhattacharyya and P. K. Mukherjee", title = "Atomic structure under external confinements: {Effect} of plasma", journal = j-IJQC, volume = "107", number = "14", pages = "2708--2715", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21408", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 May 2007", } @Article{Maruani:2007:ECR, author = "Jean Maruani and Christiane Bonnelle", title = "Electron cross relaxation as a function of single relaxation contributions in double-core ionization energies and spin--orbit splitting of atoms from {Ar} to {Ba}. {I}. 1s$^-$ 2p$^-$ double-core holes", journal = j-IJQC, volume = "107", number = "14", pages = "2716--2729", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21447", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jul 2007", } @Article{Kozmutza:2007:SEM, author = "C. Kozmutza and F. Bartha and L. Udvardi and I. Varga", title = "Study of the effect of metal ions on hydroxyl--containing molecules", journal = j-IJQC, volume = "107", number = "14", pages = "2730--2740", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21468", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2007", } @Article{Kryachko:2007:DSB, author = "Eugene S. Kryachko", title = "Dicationic states of benzene dimer: {Benzene} dimer cation and benzene dication parenthood patterns", journal = j-IJQC, volume = "107", number = "14", pages = "2741--2755", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21432", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2007", } @Article{Roncero:2007:EQC, author = "O. Roncero and R. P{\'e}rez de Tudela and M. P. de Lara-Castells and R. Prosmiti and G. Delgado-Barrio and P. Villarreal", title = "Exact and quantum chemistry-like calculations in helium doped clusters: {The} {He$_2$Br$_2$ (X)} example", journal = j-IJQC, volume = "107", number = "14", pages = "2756--2762", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21380", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2007", } @Article{Novakovskaya:2007:DWC, author = "Yulia V. Novakovskaya", title = "Dynamics of water clusters upon {UV}-excitation leading to ionization: {Nonempirical} study", journal = j-IJQC, volume = "107", number = "14", pages = "2763--2780", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21365", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Belyaev:2007:PFI, author = "A. K. Belyaev and V. K. Ivanov and R. G. Polozkov and A. S. Tiukanov and A. V. Solovyov and W. Greiner", title = "Photoabsorption of the fullerene ions {C} and {C}", journal = j-IJQC, volume = "107", number = "14", pages = "2781--2786", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21435", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2007", } @Article{Razbirin:2007:OSC, author = "B. S. Razbirin and A. N. Starukhin and D. K. Nelson and E. F. Sheka and M. Prato", title = "Optical spectra and covalent chemistry of fulleropyrrolidines", journal = j-IJQC, volume = "107", number = "14", pages = "2787--2802", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21391", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2007", } @Article{Sheka:2007:CSF, author = "Elena F. Sheka", title = "Chemical susceptibility of fullerenes in view of {Hartree--Fock} approach", journal = j-IJQC, volume = "107", number = "14", pages = "2803--2816", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21358", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2007", } @Article{Houlding:2007:PHR, author = "S. Houlding and S. Y. Liem and P. L. A. Popelier", title = "A polarizable high-rank quantum topological electrostatic potential developed using neural networks: {Molecular} dynamics simulations on the hydrogen fluoride dimer", journal = j-IJQC, volume = "107", number = "14", pages = "2817--2827", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21507", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2007", } @Article{Dinh:2007:SCE, author = "P. M. Dinh and F. Fehrer and P.-G. Reinhard and E. Suraud", title = "Size and charge effects on the deposition of {Na} on {Ar} clusters", journal = j-IJQC, volume = "107", number = "14", pages = "2828--2837", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21466", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2007", } @Article{Orlenko:2007:UHE, author = "Elena Orlenko", title = "The universal {Hamiltonian} of the exchange interaction for the system of particles with an arbitrary spin $j$", journal = j-IJQC, volume = "107", number = "14", pages = "2838--2843", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21363", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2007", } @Article{Grafutin:2007:PPP, author = "V. I. Grafutin and E. P. Svetlov-Prokop'ev and S. P. Timoshenkov and V. V. Kalugin and E. I. Artemov", title = "Possible properties of positron states in physics and chemistry of a surface and in semiconductor nanotechnologies", journal = j-IJQC, volume = "107", number = "14", pages = "2844--2848", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21465", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Nakai:2007:NOP, author = "Hiromi Nakai", title = "Nuclear orbital plus molecular orbital theory: {Simultaneous} determination of nuclear and electronic wave functions without {Born--Oppenheimer} approximation", journal = j-IJQC, volume = "107", number = "14", pages = "2849--2869", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21379", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2007", } @Article{Ragni:2007:OCD, author = "Mirco Ragni and Ana Carla P. Bitencourt and Vincenzo Aquilanti", title = "Orthogonal coordinates for the dynamics of four bodies and for the representation of potentials of tetra-atomic molecules", journal = j-IJQC, volume = "107", number = "14", pages = "2870--2888", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21481", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Jul 2007", } @Article{Cherepkov:2007:NDT, author = "N. A. Cherepkov and S. K. Semenov", title = "New developments in the theory of molecular {K}-shell photoionization", journal = j-IJQC, volume = "107", number = "14", pages = "2889--2901", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21440", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Jun 2007", } @Article{deLara-Castells:2007:DHC, author = "M. P. de Lara-Castells and R. Prosmiti and D. L{\'o}pez-Dur{\'a}n and G. Delgado-Barrio and P. Villarreal and F. A. Gianturco and J. Jellinek", title = "Doped helium clusters analyzed through quantum chemistry methods", journal = j-IJQC, volume = "107", number = "14", pages = "2902--2921", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21446", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Jun 2007", } @Article{Kryachko:2007:MGC, author = "E. S. Kryachko and F. Remacle", title = "The magic gold cluster {Au$_{20}$}", journal = j-IJQC, volume = "107", number = "14", pages = "2922--2934", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21504", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2007", } @Article{Sheka:2007:OEM, author = "E. F. Sheka", title = "Odd electrons in molecular chemistry, surface science, and solid state magnetism", journal = j-IJQC, volume = "107", number = "14", pages = "2935--2955", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21480", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2007", } @Article{Zhukovskii:2007:PMQ, author = "Yuri F. Zhukovskii and Eugene A. Kotomin and Robert A. Evarestov and Donald E. Ellis", title = "Periodic models in quantum chemical simulations of {F} centers in crystalline metal oxides", journal = j-IJQC, volume = "107", number = "14", pages = "2956--2985", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21483", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:38 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Aug 2007", } @Article{Ohrn:2007:I, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "107", number = "15", pages = "2987--2987", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21527", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2007", } @Article{Boettger:2007:FPE, author = "Jonathan C. Boettger", title = "First principles electronic structure and band gap pressure coefficient for cadmium-oxide", journal = j-IJQC, volume = "107", number = "15", pages = "2988--2994", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21350", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 May 2007", } @Article{Zhou:2007:ATE, author = "Baojing Zhou and Yan Alexander Wang", title = "An accurate total energy density functional", journal = j-IJQC, volume = "107", number = "15", pages = "2995--3000", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21471", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Lexa:2007:SLE, author = "Katrina W. Lexa and Katherine A. Alser and Amanda M. Salisburg and Damien J. Ellens and Lorena Hernandez and Sam J. Bono and Heather C. Michael and Jennifer R. Derby and Jaime G. Skiba and Steven Feldgus and Karl N. Kirschner and George C. Shields", title = "The search for low energy conformational families of small peptides: {Searching} for active conformations of small peptides in the absence of a known receptor", journal = j-IJQC, volume = "107", number = "15", pages = "3001--3012", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21449", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Jul 2007", } @Article{Squire:2007:ABB, author = "Richard H. Squire and Norman H. March", title = "Aspects of {BCS} to {BEC ``Crossover''} as illustrated by fulleride superconductivity", journal = j-IJQC, volume = "107", number = "15", pages = "3013--3027", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21445", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Mitin:2007:IBS, author = "Alexander V. Mitin and Kenneth M. {Merz, Jr.}", title = "An improved {6-31G} basis set for atoms {Ga} through {Kr}", journal = j-IJQC, volume = "107", number = "15", pages = "3028--3038", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21457", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Mitin:2009:EIB}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Jul 2007", } @Article{Pena:2007:ESS, author = "J. J. Pe{\~n}a and G. Ovando and J. Morales and J. Garc{\'\i}a-Ravelo and C. Pacheco-Garc{\'\i}a", title = "Exactly solvable {Schr{\"o}dinger} equations with a position-dependent mass: {Null} potential", journal = j-IJQC, volume = "107", number = "15", pages = "3039--3045", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21526", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2007", } @Article{Politzer:2007:HBH, author = "Peter Politzer and Jane S. Murray and Pat Lane", title = "$ \sigma $-Hole bonding and hydrogen bonding: {Competitive} interactions", journal = j-IJQC, volume = "107", number = "15", pages = "3046--3052", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21419", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 May 2007", } @Article{Pacheco-Sanchez:2007:LZT, author = "J. H. Pacheco-S{\'a}nchez and S. Castillo and H. Luna-Garc{\'\i}a and O. Novaro", title = "{Landau--Zener theory} for avoided crossings applied to the gallium--silane reactions", journal = j-IJQC, volume = "107", number = "15", pages = "3053--3060", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21487", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2007", } @Article{Albert:2007:SSE, author = "Victor V. Albert and John R. Sabin and Frank E. Harris", title = "Simulated structure and energetics of endohedral complexes of noble gas atoms in buckminsterfullerene", journal = j-IJQC, volume = "107", number = "15", pages = "3061--3066", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21476", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Kawamura:2007:EEC, author = "Minaru Kawamura and Takuji Morimoto and Yoshiyuki Mori and Ryuichi Sawae and Kenichi Takarabe and Yoshinori Manmoto and Toshio Sakata", title = "Effective error correction method for quantum information processing", journal = j-IJQC, volume = "107", number = "15", pages = "3067--3070", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21450", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2007", } @Article{Jayasekera:2007:LVE, author = "Thushari Jayasekera and J. W. Mintmire", title = "Lattice vacancy effects on electron transport in multiterminal graphene nanodevices", journal = j-IJQC, volume = "107", number = "15", pages = "3071--3076", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21437", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Mintz:2007:TCC, author = "Benjamin Mintz and Sage Driskell and Amy Shah and Angela K. Wilson", title = "Truncation of the correlation consistent basis sets: {Application} to extended systems", journal = j-IJQC, volume = "107", number = "15", pages = "3077--3088", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21493", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Onishi:2007:CMP, author = "Taku Onishi", title = "The changes of magnetic properties of the perovskite-type titanium oxides by the structural distortions: {In} the case of {LaTiO$_3$} and {YTiO$_3$}", journal = j-IJQC, volume = "107", number = "15", pages = "3089--3093", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21444", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jun 2007", } @Article{Kitagawa:2007:GOM, author = "Yasutaka Kitagawa and Toru Saito and Masahide Ito and Yasuyuki Nakanishi and Mitsuo Shoji and Kenichi Koizumi and Shusuke Yamanaka and Takashi Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Geometry optimization method based on approximate spin projection and its application to {F$_2$}, {CH$_2$}, {CH$_2$O$ \cdot $O}, and active site of urease", journal = j-IJQC, volume = "107", number = "15", pages = "3094--3102", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21456", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2007", } @Article{Takano:2007:HDF, author = "Yu Takano and Kizashi Yamaguchi", title = "Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin", journal = j-IJQC, volume = "107", number = "15", pages = "3103--3119", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21479", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Aug 2007", } @Article{Jayasekera:2007:FPP, author = "T. Jayasekera and M. S. Monigold and S. L. Elizondo and J. W. Mintmire", title = "First-principles properties of organic polymer photovoltaic materials", journal = j-IJQC, volume = "107", number = "15", pages = "3120--3125", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21443", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Zheng:2007:PES, author = "Xuehe Zheng and Ngan M. Ly and Alexei A. Stuchebrukhov", title = "Photoactivated excited states of {DNA} repair photolyase: {Dynamical} and semiempircal identification", journal = j-IJQC, volume = "107", number = "15", pages = "3126--3131", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21516", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2007", } @Article{Ikeda:2007:SEI, author = "Atsushi Ikeda and Daisuke Yokogawa and Hirofumi Sato and Shigeyoshi Sakaki", title = "Solvation effect on the interaction between sodium and chloride ions in aqueous solution: {An} analysis based on the new resonance theory", journal = j-IJQC, volume = "107", number = "15", pages = "3132--3136", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21473", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Larin:2007:IQC, author = "A. V. Larin and D. N. Trubnikov and D. P. Vercauteren", title = "Ab initio {QM} calculation of the electric field convergence versus atomic basis sets in periodic models of proton-substituted zeolites", journal = j-IJQC, volume = "107", number = "15", pages = "3137--3150", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21434", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jun 2007", } @Article{Malinovskaya:2007:CPC, author = "Svetlana Malinovskaya", title = "Chirped pulse control methods for imaging of biological structure and dynamics", journal = j-IJQC, volume = "107", number = "15", pages = "3151--3158", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21513", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2007", } @Article{Heslar:2007:HOH, author = "John Heslar and Juan Carrera and Dmitry Telnov and Shih-I Chu", title = "High-order harmonic generation of heteronuclear diatomic molecules in intense ultrashort laser fields: {An} all-electron {TDDFT} study", journal = j-IJQC, volume = "107", number = "15", pages = "3159--3168", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21491", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Matsumoto:2007:TDW, author = "D. Matsumoto and K. Hayashi and T. Ida and M. Mizuno and K. Endo and K. Nishikawa", title = "Two-dimensional wavepacket dynamics with quantum hydrodynamics", journal = j-IJQC, volume = "107", number = "15", pages = "3169--3177", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21470", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2007", } @Article{Yamanaka:2007:DFS, author = "Shusuke Yamanaka and Takeshi Ukai and Kazuto Nakata and Ryo Takeda and Mitsuo Shoji and Takashi Kawakami and Toshikazu Takada and Kizashi Yamaguchi", title = "Density functional study of manganese dimer", journal = j-IJQC, volume = "107", number = "15", pages = "3178--3190", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21441", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2007", } @Article{Brozell:2007:SOI, author = "Scott R. Brozell and Ron Shepard and Zhiyong Zhang", title = "Spin--orbit interaction with nonlinear wave functions", journal = j-IJQC, volume = "107", number = "15", pages = "3191--3202", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21496", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Shepard:2007:NWF, author = "Ron Shepard and Michael Minkoff and Scott R. Brozell", title = "Nonlinear wave function expansions: {A} progress report", journal = j-IJQC, volume = "107", number = "15", pages = "3203--3218", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21503", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Takeda:2007:SOR, author = "Ryo Takeda and Shusuke Yamanaka and Kizashi Yamaguchi", title = "Spin-optimized resonating {Hartree--Fock} configuration interaction", journal = j-IJQC, volume = "107", number = "15", pages = "3219--3227", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21495", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2007", } @Article{Sterling:2007:CIE, author = "Mark R. Sterling and O. Dolgounitcheva and V. G. Zakrzewski and Yu. Dahnovsky and J. V. Ortiz", title = "Correlated, ab initio electron propagators in the study of molecular wires: {Application} to a single molecular bridge placed between two model leads", journal = j-IJQC, volume = "107", number = "15", pages = "3228--3235", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21502", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Matveev:2007:LRF, author = "Alexei V. Matveev and Vladimir A. Nasluzov and Notker R{\"o}sch", title = "Linear response formalism for the {Douglas--Kroll--Hess} approach to the {Dirac--Kohn--Sham} problem: {First}- and second-order nuclear displacement derivatives of the energy", journal = j-IJQC, volume = "107", number = "15", pages = "3236--3249", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21501", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Shoji:2007:TCB, author = "Mitsuo Shoji and Hiroshi Isobe and Yu Takano and Yasutaka Kitagawa and Shusuke Yamanaka and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Theory of chemical bonds in metalloenzymes. {IX}. {Theoretical} study on the active site of the ribonucleotide reductase and the related species", journal = j-IJQC, volume = "107", number = "15", pages = "3250--3265", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21469", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{March:2007:IDD, author = "N. H. March", title = "The idempotent {Dirac} density matrix as a functional of the diagonal ground-state electron density obtained from diffraction experiments", journal = j-IJQC, volume = "107", number = "15", pages = "3266--3271", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21368", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Chun:2007:PBT, author = "Paul W. Chun", title = "The {Planck--Benzinger} thermal work function: {Determining} the thermal set point in interacting biological systems", journal = j-IJQC, volume = "107", number = "15", pages = "3272--3279", month = "????", year = "2007", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21436", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 11:13:39 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Aug 2007", } @Article{Kadantsev:2008:ACB, author = "Eugene S. Kadantsev and Hartmut L. Schmider", title = "Analysis of chemical bonding in electronic excited states using parity function", journal = j-IJQC, volume = "108", number = "1", pages = "1--14", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21407; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Jun 2007", } @Article{Mondal:2008:DIP, author = "Chandan Kumar Mondal", title = "Dipole induced photodetachment dynamics of halide anions", journal = j-IJQC, volume = "108", number = "1", pages = "15--24", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21367; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 May 2007", } @Article{Ema:2008:AFM, author = "I. Ema and R. L{\'o}pez and J. J. Fern{\'a}ndez and G. Ram{\'\i}rez and J. F. Rico", title = "Auxiliary functions for molecular integrals with {Slater}-type orbitals. {II}. {Gauss} transform methods", journal = j-IJQC, volume = "108", number = "1", pages = "25--39", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21409; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Marrouni:2008:TSI, author = "Karim El Marrouni and Hakima Abou-Rachid and Serge Kaliaguine", title = "Theoretical study of ignition reactions of linear symmetrical monoethers as potential diesel fuel additives: {DFT} calculations", journal = j-IJQC, volume = "108", number = "1", pages = "40--50", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21433; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Kirkpatrick:2008:AMC, author = "James Kirkpatrick", title = "An approximate method for calculating transfer integrals based on the {ZINDO Hamiltonian}", journal = j-IJQC, volume = "108", number = "1", pages = "51--56", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21378; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2007", } @Article{Xia:2008:DFS, author = "Fei Xia and Hujun Xie and Zexing Cao", title = "Density functional study of protonation of deoxynucleosides: {Electrophilic} active sites and proton affinities", journal = j-IJQC, volume = "108", number = "1", pages = "57--65", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21389; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2007", } @Article{Fan:2008:PED, author = "Jian-Fen Fan and Li-Fen Wu and Fu-Ming Tao", title = "Poor enantioselectivity of the direct aldol reaction catalyzed by {(S, S)}-proline dipeptide: {A} density functional study", journal = j-IJQC, volume = "108", number = "1", pages = "66--74", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21374; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2007", } @Article{Lu:2008:TSMa, author = "Xiu Hui Lu and Yue Hua Xu and Ping Ping Xiang and Xin Che", title = "Theoretical studies of mechanism of cycloaddition reaction between germylidene and formaldehyde", journal = j-IJQC, volume = "108", number = "1", pages = "75--83", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21390; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Liao:2008:CSF, author = "Hsin-Yi Liao", title = "Computational study of the fluorination effect on nitrogen--boron bond", journal = j-IJQC, volume = "108", number = "1", pages = "84--89", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21370; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2007", } @Article{Wang:2008:TIC, author = "Yan-Hua Wang and Yun-Xiang Lu and Jian-Wei Zou and Qing-Sen Yu", title = "Theoretical investigation on charge-assisted halogen bonding interactions in the complexes of bromocarbons with some anions", journal = j-IJQC, volume = "108", number = "1", pages = "90--99", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21369; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2007", } @Article{Ma:2008:AMO, author = "Dongxia Ma and Danny L. Yeager", title = "Approximate {MCSCF} optimization for multiconfigurational spin-tensor electron propagator method {(MCSTEP)}: {The} vertical ionization potentials of {CO}, {HCN}, {HNC}, {H$_2$CO}, and {O$_3$}", journal = j-IJQC, volume = "108", number = "1", pages = "100--111", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21427; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Hofto:2008:MIT, author = "Laura R. Hofto and Karina {Van Sickle} and Mauricio Cafiero", title = "Modeling intercalation through the sandwich-type interactions between benzene and 14 polyaromatic molecules: {DFT} and ab initio results", journal = j-IJQC, volume = "108", number = "1", pages = "112--118", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21426; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Kaur:2008:IIH, author = "Damanjit Kaur and Ruchi Kohli", title = "Intra and intermolecular hydrogen bonding in formohydroxamic acid", journal = j-IJQC, volume = "108", number = "1", pages = "119--134", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21424; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Maiti:2008:TET, author = "Santanu K. Maiti", title = "Tuning of electron transport through molecular bridge systems: {A} study of shot noise", journal = j-IJQC, volume = "108", number = "1", pages = "135--141", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21393; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Maiti:2008:ETE}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Jul 2007", } @Article{Li:2008:TMA, author = "Qiang-Gen Li and Chao Deng and Yi Ren and Ning-Bew Wong and San-Yan Chu and Xin Wang", title = "Tautomerism of monochalcogenosilanoic acids {CH$_3$Si(O)XH (X $=$ S, Se, Te)} in the gas phase and in the polar and aprotic solution: {An} ab initio computational investigation", journal = j-IJQC, volume = "108", number = "1", pages = "142--150", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21404; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2007", } @Article{Li:2008:SPB, author = "Rui-Yan Li and Bing-Qiang Wang and Zhi-Ru Li and Di Wu and Ying Li", title = "Structures and properties of $ \pi $ {Br}-bond in complexes {C$_2$H$_{4 - n}$F$_n$BrF $ (n = 0 {\rm - -}2)$}", journal = j-IJQC, volume = "108", number = "1", pages = "151--160", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21455", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Peplowski:2008:CDS, author = "Lukasz Peplowski and Karina Kubiak and Slawomir Zelek and Wieslaw Nowak", title = "A comparative {DFT} study of substrates and products of industrial enzyme nitrile hydratase", journal = j-IJQC, volume = "108", number = "1", pages = "161--179", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21357; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2007", } @Article{Bautista:2008:HFF, author = "Eddy J. Bautista and Jorge M. Seminario", title = "Harmonic force field for glycine oligopeptides", journal = j-IJQC, volume = "108", number = "1", pages = "180--188", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21413; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Mborong:2008:POD, author = "V. B. Mborong and A. M. Dikand{\'e}", title = "Polarons in one-dimensional molecular chains with intermolecular and intramolecular vibrations", journal = j-IJQC, volume = "108", number = "1", pages = "189--197", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21439; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jun 2007", } @Article{Kryachko:2008:BRB, author = "Eugene S. Kryachko", title = "Book Review: {{\booktitle{Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials}}. By Ilya G. Kaplan, John Wiley \& Sons, Ltd, Chichester, England, 2006. ISBN-13: 978-0-470-86332-9}", journal = j-IJQC, volume = "108", number = "1", pages = "198--201", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21417; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Kaplan:2006:IIP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Guseinov:2008:ECA, author = "I. I. Guseinov and B. A. Mamedov", title = "Erratum: {On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. III. Auxiliary functions $ Q^q_{nn'} $ and $ G^q_{-nn'} $}", journal = j-IJQC, volume = "108", number = "1", pages = "202--202", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21508", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Guseinov:2002:CAMa}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2007", } @Article{Guo:2008:RSD, author = "Guanlun Guo and Fang Wang and Hui Sun and Dongju Zhang", title = "Reactivity of silicon-doped carbon nanotubes toward small gaseous molecules in the atmosphere", journal = j-IJQC, volume = "108", number = "2", pages = "203--209", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21460", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2007", } @Article{Grinberg:2008:ITL, author = "Horacio Grinberg", title = "Interaction of a two-level cyclic {XY} $n$-spin model with a two-mode cavity field in off-resonant states", journal = j-IJQC, volume = "108", number = "2", pages = "210--218", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21472", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2007", } @Article{Pakiari:2008:CSR, author = "A. H. Pakiari and S. M. Azami", title = "Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations", journal = j-IJQC, volume = "108", number = "2", pages = "219--228", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21492", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2007", } @Article{Guadarrama:2008:PDH, author = "Patricia Guadarrama and Delia Soto-Castro and Jes{\'u}s Rodr{\'\i}guez-Otero", title = "Performance of {DFT} hybrid functionals in the theoretical treatment of {H-bonds}: {Analysis} term-by-term", journal = j-IJQC, volume = "108", number = "2", pages = "229--237", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21442; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Aug 2007", } @Article{Chou:2008:RDE, author = "Chia-Chun Chou and Robert E. Wyatt", title = "{Riccati} differential equation for quantum mechanical bound states: {Comparison} of numerical integrators", journal = j-IJQC, volume = "108", number = "2", pages = "238--248", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21478", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2007", } @Article{Romanowski:2008:NCOa, author = "Zbigniew Romanowski", title = "Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates", journal = j-IJQC, volume = "108", number = "2", pages = "249--256", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21485", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Sep 2007", } @Article{Collado:2008:CPL, author = "J. R. Alvarez Collado", title = "Calculation of the paramagnetism of large carbon nanotubes, using a parameter-independent molecular orbital model", journal = j-IJQC, volume = "108", number = "2", pages = "257--264", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21500", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2007", } @Article{Jia:2008:NMA, author = "Zhao-Kun Jia and Shu-Fang Zhang and Zheng-Yu Zhou and An-Guo Zhang and Rui-Yan Hou", title = "A new method of accurate p {K$_b$} determinations for some organic amines", journal = j-IJQC, volume = "108", number = "2", pages = "265--271", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21499", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Sep 2007", } @Article{Bartashevich:2008:CMP, author = "Igor Bartashevich", title = "The connected-moments polynomial approach for {Hamiltonian} eigenvalues calculation and its application to the one-particle systems", journal = j-IJQC, volume = "108", number = "2", pages = "272--278", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21498", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Aug 2007", } @Article{Jalbout:2008:HCO, author = "Abraham F. Jalbout and Flavio F. Contreras-Torres and L. Adamowicz", title = "The hydroxyacetone {(CH$_3$COCH$_2$ (OH))} torsional potential and isomerization: {A} theoretical study", journal = j-IJQC, volume = "108", number = "2", pages = "279--288", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21415; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Niu:2008:PPL, author = "Ying-Yu Niu and Rong Wang and Qian-Zhen Su and Shu-Lin Cong", title = "The photoassociation and photodissociation in laser-assisted collision reaction {H} + {Cl$^+$}", journal = j-IJQC, volume = "108", number = "2", pages = "289--295", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21429; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2007", } @Article{Xu:2008:QCS, author = "Yu Xu and Qian Shu Li", title = "A quantum chemistry study on boron nitrides {(BNN)$_{2n}$} and {(BNN)$_{2n}$}$^{2+}$ $ (n = 3 {\rm - -}8)$", journal = j-IJQC, volume = "108", number = "2", pages = "296--306", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21484", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Aug 2007", } @Article{Zope:2008:CSU, author = "Rajendra R. Zope and Tunna Baruah and Mark R. Pederson and B. I. Dunlap", title = "Comparative study of unscreened and screened molecular static linear polarizability in the {Hartree--Fock}, hybrid-density functional, and density functional models", journal = j-IJQC, volume = "108", number = "2", pages = "307--317", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21458", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2007", } @Article{Ciric-Marjanovic:2008:TSO, author = "Gordana {\'C}iri{\'c}-Marjanovi{\'c} and Miroslava Trchov{\'a} and Jaroslav Stejskal", title = "Theoretical study of the oxidative polymerization of aniline with peroxydisulfate: {Tetramer} formation", journal = j-IJQC, volume = "108", number = "2", pages = "318--333", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21506", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Sep 2007", } @Article{Lu:2008:TSP, author = "Xi Lu and Huayang Wang and Zhengting Cai and Dacheng Feng", title = "Theoretical study on the partial potential energy surface and formation mechanism of the reactive resonance state of {HO $+$ CH$_4$ $ \rightarrow $ H$_2$O $+$ CH$_3$} system", journal = j-IJQC, volume = "108", number = "2", pages = "334--338", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21505", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Sep 2007", } @Article{Freeman:2008:CAC, author = "Fillmore Freeman and Jung H. Hwang and Eun Hae Junge and Prem Dinesh Parmar and Zhongwei Renz and James Trinh", title = "Conformational analysis of cycloheptane, oxacycloheptane, 1,2-dioxacycloheptane, 1,3-dioxacycloheptane, and 1,4-dioxacycloheptane", journal = j-IJQC, volume = "108", number = "2", pages = "339--350", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21486", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Aug 2007", } @Article{Cohen:2008:DDP, author = "S. Cohen and S. I. Themelis and K. D. Sen", title = "Dynamic dipole polarizabilities of the ground and excited states of confined hydrogen atom computed by means of a mapped {Fourier} grid method", journal = j-IJQC, volume = "108", number = "2", pages = "351--361", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21459", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Aug 2007", } @Article{Meng:2008:DFC, author = "Qingxi Meng and Fen Wang and Ming Li", title = "Density functional computations of alkynylation of ethanimine catalyzed by chiral {zinc(II)-complexes}", journal = j-IJQC, volume = "108", number = "2", pages = "362--369", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21477", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Aug 2007", } @Article{Zhu:2008:FPM, author = "Jiang-Bo Zhu and Guo-Liang Dai and Ming-Hua Qiao and Kang-Nian Fan", title = "First principle {MD} study on the structural and electronic properties of liquid and amorphous {NI$_{81}$B$_{19}$} and {NI$_{80}$P$_{20}$} alloy", journal = j-IJQC, volume = "108", number = "2", pages = "370--377", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21488", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Aug 2007", } @Article{Gheisari:2008:NFR, author = "R. Gheisari and A. Avazpour", title = "Nuclear fusion rate for {dd$ \mu $} muonic molecule", journal = j-IJQC, volume = "108", number = "2", pages = "378--382", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21530", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Sep 2007", } @Article{Jimenez-Fabian:2008:AIA, author = "Isaac Jimenez-Fabian and Abraham F. Jalbout and Effat Moshfeghi and Heidar Raissi", title = "$ \beta $-Aminoacrolein: {An} ab initio, {AIM} and {NBO} study", journal = j-IJQC, volume = "108", number = "2", pages = "383--390", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21392; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Jimenez-Fabian:2008:EAI}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Pasha:2008:QSA, author = "Farhan A. Pasha and Hwan W. Chung and Soon B. Kang and Seung J. Cho", title = "{3D}-quantitative structure activity analysis and quantum chemical analysis of pyrido-di-indoles", journal = j-IJQC, volume = "108", number = "2", pages = "391--400", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21474", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Aug 2007", } @Article{DaSilva:2008:IRP, author = "Valdilei Jos{\'e} {Da Silva} and Luiz Ant{\^o}nio S. Costa and H{\'e}lio F. {Dos Santos}", title = "Ab initio reaction path for cisplatin interaction with {L}-cysteine and {L}-methionine", journal = j-IJQC, volume = "108", number = "2", pages = "401--414", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21494", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Aug 2007", } @Article{Pakiari:2008:DDD, author = "A. H. Pakiari and S. Fakhraee and S. M. Azami", title = "Decomposition of deformation density into orbital components", journal = j-IJQC, volume = "108", number = "3", pages = "415--422", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21453", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Sep 2007", } @Article{Achour:2008:TSH, author = "M. Nait Achour and M. R. Belmecheri and G. Berthier and R. Savinelli", title = "Theoretical study of hydrogen-bonded complexes of benzene with hydrides of astrochemical interest", journal = j-IJQC, volume = "108", number = "3", pages = "423--429", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21534", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Oct 2007", } @Article{Wang:2008:ITC, author = "Yi-Lei Wang and Guo-Shi Wu", title = "Improving the {TDDFT} calculation of low-lying excited states for polycyclic aromatic hydrocarbons using the {Tamm--Dancoff} approximation", journal = j-IJQC, volume = "108", number = "3", pages = "430--439", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21510", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2007", } @Article{Darafsheh:2008:SGN, author = "Mohammad Reza Darafsheh and Ali Reza Ashrafi and Arash Darafsheh", title = "The symmetry group of nonrigid tetramethylsilane", journal = j-IJQC, volume = "108", number = "3", pages = "440--446", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21509", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See erratum \cite{Darafsheh:2008:ESG}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Bhattacharyya:2008:SSP, author = "I. Bhattacharyya and N. C. Bera and A. K. Das", title = "Stability, structural properties, and dissociation pathways of silylidyne-amines {RSiN} and silylidyne-phosphanes {RSiP (R = F, Cl)}", journal = j-IJQC, volume = "108", number = "3", pages = "447--455", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21528", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2007", } @Article{Korek:2008:TES, author = "M. Korek and A. Hamdan", title = "Theoretical electronic structure of the molecule {ScBr}", journal = j-IJQC, volume = "108", number = "3", pages = "456--461", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21524", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Roohi:2008:CNN, author = "H. Roohi and Y. Gholipour", title = "Characterization of the {NH\dottedbond{}ON} and {NH\dottedbond{}NOH}-bonds in nitrosamine dimers", journal = j-IJQC, volume = "108", number = "3", pages = "462--471", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21512", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2007", } @Article{Ishimoto:2008:AOE, author = "Takayoshi Ishimoto and Masanori Tachikawa and Umpei Nagashima", title = "Analytical optimization of exponent values in protonic and deuteronic {Gaussian}-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme", journal = j-IJQC, volume = "108", number = "3", pages = "472--481", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21540", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Liu:2008:KDP, author = "Min-Hsien Liu and Sou-Ro Cheng and Ken-Fa Cheng and Cheng Chen", title = "Kinetics of decomposition pathways of an energetic {GZT} molecule", journal = j-IJQC, volume = "108", number = "3", pages = "482--486", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21523", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Romanowski:2008:NCOb, author = "Zbigniew Romanowski", title = "Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates. {II}", journal = j-IJQC, volume = "108", number = "3", pages = "487--492", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21515", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2007", } @Article{Vrbik:2008:MCC, author = "Jan Vrbik", title = "{Monte Carlo} computation of ground-state energy derivatives", journal = j-IJQC, volume = "108", number = "3", pages = "493--502", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21536", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2007", } @Article{Yang:2008:KIL, author = "Yujun Yang and Heping Zhang", title = "{Kirchhoff} index of linear hexagonal chains", journal = j-IJQC, volume = "108", number = "3", pages = "503--512", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21537", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2007", } @Article{Moreira:2008:CST, author = "Rafael Y. O. Moreira and Davi S. B. Brasil and Cl{\'a}udio N. Alves and Giselle M. S. P. Guilhon and Lourivaldo S. Santos and Mara S. P. Arruda and Adolfo H. M{\"u}ller and Patr{\'\i}cia S. Barbosa and Alcicley S. Abreu and Edilene O. Silva and Victor M. Rumjanek and Jaime {Souza, Jr.} and Alb{\'e}rico B. F. da Silva and Regina H. de A. Santos", title = "Crystal structure and theoretical calculations of {Julocrotine}, a natural product with antileishmanial activity", journal = j-IJQC, volume = "108", number = "3", pages = "513--520", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21355; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Oct 2007", } @Article{Jian:2008:CCE, author = "Fang-Fang Jian and Pu-Su Zhao and Yu-Feng Li and Xian Wang and Qing Yu", title = "A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid", journal = j-IJQC, volume = "108", number = "3", pages = "521--531", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21511", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Jalbout:2008:ASE, author = "Abraham F. Jalbout", title = "Ammoniated solvation of excess electrons on molecular surfaces", journal = j-IJQC, volume = "108", number = "3", pages = "532--537", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21451", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Rennig:2008:IAA, author = "Amanda Rennig and Annette Slutter and Lorena Tribe", title = "Interactions of aminomethylphosphonic acid and sarcosine with montmorillonite interlayer surfaces", journal = j-IJQC, volume = "108", number = "3", pages = "538--543", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21525", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2007", } @Article{Mohri:2008:MOE, author = "Fumihito Mohri and Alexander A. Granovsky", title = "A molecular orbital explanation for the {B N} bond shortening in {H$_3$BNH$_3$} on going from the gaseous to the solid state", journal = j-IJQC, volume = "108", number = "3", pages = "544--557", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21538", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Li:2008:EMG, author = "Qingzhong Li and Xiulin An and Feng Luan and Wenzou Li and Baoan Gong and Jianbo Cheng and Jiazhong Sun", title = "The effect of methyl group on the cooperativity between three types of hydrogen bond: {OH\dottedbond{}O}, {CH\dottedbond{}O}, and {OH\dottedbond{}$ \pi $}", journal = j-IJQC, volume = "108", number = "3", pages = "558--566", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21531", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2007", } @Article{Jalbout:2008:SEE, author = "Abraham F. Jalbout and Flavio Contreras-Torres and R. {Del Castillo}", title = "Solvation of excess electrons trapped in charge pockets on hydrated molecular surfaces", journal = j-IJQC, volume = "108", number = "3", pages = "567--575", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21377; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Jalbout:2008:TEE, author = "Abraham F. Jalbout", title = "Trapping excess electrons in charge pockets on molecular surfaces in an argon matrix", journal = j-IJQC, volume = "108", number = "3", pages = "576--583", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21452", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Jalbout:2008:LET, author = "Abraham F. Jalbout", title = "Localized electron traps on extended molecular surfaces", journal = j-IJQC, volume = "108", number = "3", pages = "584--588", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21425; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Jalbout:2008:DFC, author = "Abraham F. Jalbout and Amlan K. Roy and Abul Haider Shipar and M. Samsuddin Ahmed", title = "Density functional computational studies on the glucose and glycine {Maillard} reaction: {Formation} of the {Amadori} rearrangement products", journal = j-IJQC, volume = "108", number = "3", pages = "589--597", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21438; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Jalbout:2008:FSO, author = "Abraham F. Jalbout and Flavio F. Contreras-Torres and Aned {De Leon}", title = "Formation of simple organic molecules in the interstellar medium", journal = j-IJQC, volume = "108", number = "3", pages = "598--606", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21533", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Sep 2007", } @Article{Isaev:2008:PPC, author = "Alexander Isaev and Tapas Kar and Steve Scheiner", title = "Periodicity in proton conduction along a {H}-bonded chain. {Application} to biomolecules", journal = j-IJQC, volume = "108", number = "3", pages = "607--616", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21532", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:19 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See erratum \cite{Isaev:2010:EPP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Oct 2007", } @Article{Curteanu:2008:OSB, author = "Silvia Curteanu and Florin Leon", title = "Optimization strategy based on genetic algorithms and neural networks applied to a polymerization process", journal = j-IJQC, volume = "108", number = "4", pages = "617--630", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21376; https://doi.org/10.1002/qua.21448", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Oct 2007", } @Article{Shoji:2008:TCBa, author = "Mitsuo Shoji and Hiroshi Isobe and Toru Saito and Hirotaka Yabushita and Kenichi Koizumi and Yasutaka Kitagawa and Shusuke Yamanaka and Takashi Kawakami and Mitsutaka Okumura and Masayuki Hagiwara and Kizashi Yamaguchi", title = "Theory of chemical bonds in metalloenzymes. {VII}. {Hybrid}-density functional theory studies on the electronic structures of {P450}", journal = j-IJQC, volume = "108", number = "4", pages = "631--650", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21547", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2007", } @Article{Arteca:2008:GED, author = "Gustavo A. Arteca and Jean Pierre Rank and O. Tapia", title = "Generalized electronic diabatic approach to structural similarity in two-dimensional potential energy surfaces of various topologies", journal = j-IJQC, volume = "108", number = "4", pages = "651--666", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21475", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Garai:2008:MFD, author = "Jozsef Garai", title = "Mathematical formulas describing the sequences of the periodic table", journal = j-IJQC, volume = "108", number = "4", pages = "667--670", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21529", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Luzanov:2008:MCR, author = "Anatoliy V. Luzanov", title = "Matrix-covariant representation of high-order configuration interaction and coupled cluster theories", journal = j-IJQC, volume = "108", number = "4", pages = "671--695", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21551", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Nov 2007", } @Article{Kassaee:2008:NSN, author = "M. Z. Kassaee and H. Arefrad and M. Ghambarian", title = "Novel silicon nanorings: {Persilacyclacenes} at {DFT}", journal = j-IJQC, volume = "108", number = "4", pages = "696--707", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21550", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2007", } @Article{Vyboishchikov:2008:PAE, author = "Sergei F. Vyboishchikov", title = "Partitioning of atomization energy", journal = j-IJQC, volume = "108", number = "4", pages = "708--718", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21545", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Oct 2007", } @Article{Hazra:2008:QAS, author = "Ram Kuntal Hazra and Manas Ghosh and S. P. Bhattacharyya", title = "Quantum adiabatic switching route to the impurity modulated states of 2-{D} quantum dots with different switching functions", journal = j-IJQC, volume = "108", number = "4", pages = "719--730", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21535", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Maruyama:2008:IIH, author = "Youhei Maruyama and Kenta Hongo and Masanori Tachikawa and Yoshiyuki Kawazoe and Hiroshi Yasuhara", title = "Ab initio interpretation of {Hund}'s rule for the methylene molecule: {Variational} optimization of its molecular geometries and energy component analysis", journal = j-IJQC, volume = "108", number = "4", pages = "731--743", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21541", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Charro:2008:SRD, author = "E. Charro and Z. Curiel and I. Mart{\'\i}n", title = "Spontaneous radiative decay rates in {Ga}-like ions", journal = j-IJQC, volume = "108", number = "4", pages = "744--753", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21552", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2007", } @Article{dosSantos:2008:SEO, author = "Daniel J. V. A. dos Santos and Ana S. Newton and Raul Bernardino and Rita C. Guedes", title = "Substituent effects on {O\bond{}H} and {S\bond{}H} bond dissociation enthalpies of disubstituted phenols and thiophenols", journal = j-IJQC, volume = "108", number = "4", pages = "754--761", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21522", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Preat:2008:TST, author = "Julien Preat and Denis Jacquemin and Eric A. Perp{\`e}te", title = "Tayloring standard {TDDFT} approaches for computing {UV\slash Vis} transitions in thiocarbonyl chromophores", journal = j-IJQC, volume = "108", number = "4", pages = "762--773", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21544", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2007", } @Article{Grassi:2008:RBA, author = "A. Grassi", title = "A relationship between atomic correlation energy and {Tsallis} entropy", journal = j-IJQC, volume = "108", number = "4", pages = "774--778", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21549", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Elroby:2008:SCD, author = "Shabaan A. K. Elroby and Kyu Hwan Lee and Seung Joo Cho", title = "Significance of charge-dipolar moiety interaction: {Computational} study of cyanospherands", journal = j-IJQC, volume = "108", number = "4", pages = "779--787", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21539", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Lei:2008:IET, author = "Yibo Lei and Bingbing Suo and Anyang Li and Yusheng Dou and Yubin Wang and Zhenyi Wen", title = "Involvement of excited triplet state in the photodissociation of cyclobutane", journal = j-IJQC, volume = "108", number = "4", pages = "788--796", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21548", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2007", } @Article{Kuganathan:2008:MTC, author = "Navaratnarajah Kuganathan and Jennifer C. Green", title = "Mercury telluride crystals encapsulated within single walled carbon nanotubes: {A} density functional study", journal = j-IJQC, volume = "108", number = "4", pages = "797--807", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21546", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Oct 2007", } @Article{Jalbout:2008:CTS, author = "Abraham F. Jalbout and Aned de Leon", title = "Charge transfer stabilization of an excess electron on a molecular surface", journal = j-IJQC, volume = "108", number = "4", pages = "808--813", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21542", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Oct 2007", } @Article{Palermo:2008:RAR, author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Richard F. Murphy and S{\'a}ndor Lovas", title = "Role of aromatic residues in stabilizing the secondary and tertiary structure of avian pancreatic polypeptide", journal = j-IJQC, volume = "108", number = "4", pages = "814--819", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21521", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Oct 2007", } @Article{Deb:2008:EVB, author = "B. M. Deb", title = "Erratum: {Vikas, B. M. Deb}: {Ground}-state electronic energies and densities of atomic systems in strong magnetic fields through a time-dependent hydrodynamical equation", journal = j-IJQC, volume = "108", number = "4", pages = "820--820", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21482", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Vikas:2004:GSE}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Nov 2007", } @Article{Pearson:2008:ACD, author = "Ralph G. Pearson", title = "Applying the concepts of density functional theory to simple systems", journal = j-IJQC, volume = "108", number = "5", pages = "821--826", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21562", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Roy:2008:BSS, author = "Amlan K. Roy and Abraham F. Jalbout and Emil I. Proynov", title = "Bound state spectra of the {3D} rational potential", journal = j-IJQC, volume = "108", number = "5", pages = "827--836", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21571", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2007", } @Article{Roy:2008:GBD, author = "Amlan K. Roy", title = "Grid-based density functional calculations of many-electron systems", journal = j-IJQC, volume = "108", number = "5", pages = "837--847", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21570", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2007", } @Article{Escobedo:2008:CLC, author = "Ram{\'o}n Escobedo", title = "A {CFL}-like constraint for the fast marching method in inhomogeneous chemical kinetics", journal = j-IJQC, volume = "108", number = "5", pages = "848--857", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21554", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Zhou:2008:MER, author = "Bo Zhou and Nenad Trinajsti{\'c}", title = "Maximum eigenvalues of the reciprocal distance matrix and the reverse {Wiener} matrix", journal = j-IJQC, volume = "108", number = "5", pages = "858--864", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21558", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Randic:2008:RSBa, author = "Milan Randi{\'c} and Alexandru T. Balaban", title = "Ring signatures for benzenoids with up to seven rings, {Part} 1: {Catacondensed} systems", journal = j-IJQC, volume = "108", number = "5", pages = "865--897", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21578", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See erratum \cite{Randic:2011:ERS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2008", } @Article{Balaban:2008:RSBb, author = "Alexandru T. Balaban and Milan Randi{\'c}", title = "Ring signatures for benzenoids with up to seven rings, {Part} 2: {Pericondensed} systems", journal = j-IJQC, volume = "108", number = "5", pages = "898--926", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21577", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See erratum \cite{Balaban:2012:ERS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Jan 2008", } @Article{Vijayakumar:2008:RMH, author = "S. Vijayakumar and P. Kolandaivel", title = "Reaction mechanism of {HSH} and {CH$_3$SH} with {NH$_2$CH$_2$COCH$_2$X (X $=$ F and Cl)} molecules", journal = j-IJQC, volume = "108", number = "5", pages = "927--936", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21555", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Nov 2007", } @Article{Zhang:2008:BAN, author = "Ping Xia Zhang and Yong Fang Zhao and Feng You Hao and Xin Ying Li", title = "Bonding analysis for {NgAuOH (Ng = Kr, Xe)}", journal = j-IJQC, volume = "108", number = "5", pages = "937--944", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21561", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Wang:2008:DFC, author = "Fen Wang and Qingxi Meng and Ming Li", title = "Density functional computations of the cyclopropanation of ethene catalyzed by iron {(II)} carbene complexes {Cp(CO)(L)FeCHR, L = CO, PMe$_3$, R = Me, OMe, ph, CO$_2$ Me}", journal = j-IJQC, volume = "108", number = "5", pages = "945--953", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21559", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Huang:2008:TID, author = "Mingqiang Huang and Weijun Zhang and Zhenya Wang and Liqing Hao and Wenwu Zhao and Xianyun Liu and Bo Long and Li Fang", title = "Theoretical investigation on the detailed mechanism of the {OH}-initiated atmospheric photooxidation of o-xylene", journal = j-IJQC, volume = "108", number = "5", pages = "954--966", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21543", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Kamel:2008:CSO, author = "Karol Kamel and Danuta Rusinska-Roszak", title = "A computational study of open-chain epothilone analogue", journal = j-IJQC, volume = "108", number = "5", pages = "967--973", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21566", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Kim:2008:IRI, author = "Hae-Won Kim and Daniel Zeroka", title = "Internal-rotation and inversion potential energy surfaces for methylamine and methylphosphine", journal = j-IJQC, volume = "108", number = "5", pages = "974--982", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21564", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Kaur:2008:UST, author = "Damanjit Kaur and Punita Sharma and Prasad V. Bharatam and Mondeep Kaur", title = "Understanding selenocysteine through conformational analysis, proton affinities, acidities and bond dissociation energies", journal = j-IJQC, volume = "108", number = "5", pages = "983--991", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21556", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Stashans:2008:QCS, author = "Arvids Stashans and Gabriela Vidal", title = "A quantum-chemical study of phosphor impurity in {BaTiO$_3$} crystal", journal = j-IJQC, volume = "108", number = "5", pages = "992--995", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21568", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Dkhissi:2008:EEC, author = "Ahmed Dkhissi", title = "Evaluation of exchange-correlation functionals in comparison to {B3LYP} for the description of silicon and {Cu}-doped silicon clusters", journal = j-IJQC, volume = "108", number = "5", pages = "996--1003", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21567", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2007", } @Article{Tiwari:2008:SEA, author = "Saumya Tiwari and P. C. Mishra and S. Suhai", title = "Solvent effect of aqueous media on properties of glycine: {Significance} of specific and bulk solvent effects, and geometry optimization in aqueous media", journal = j-IJQC, volume = "108", number = "5", pages = "1004--1016", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21557", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Nov 2007", } @Article{Hatfield:2008:EMC, author = "Marcus P. D. Hatfield and Nicholas Y. Palermo and J{\'o}zsef Csontos and Richard F. Murphy and S{\'a}ndor Lovas", title = "Evaluation of methods to cap molecular fragments in calculating energies of interaction in avian pancreatic polypeptide", journal = j-IJQC, volume = "108", number = "5", pages = "1017--1021", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21553", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2007", } @Article{Patoary:2008:EIK, author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque and A. K. Basak and M. R. Talukder and K. R. Karim and B. C. Saha", title = "Electron impact {K}-shell ionization cross sections of atoms at relativistic energies", journal = j-IJQC, volume = "108", number = "6", pages = "1023--1035", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21585", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Sierraalta:2008:ISF, author = "Anibal Sierraalta and Guillermo Martorell and Elena Ehrmann and Rafael A{\~n}ez", title = "Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions", journal = j-IJQC, volume = "108", number = "6", pages = "1036--1043", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21574", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Sarma:2008:MIV, author = "Manabendra Sarma and S. Adhikari and Manoj K. Mishra", title = "Mechanistic investigation of vibrational fine structure in {e-H$_2$} scattering using local complex potential-based time dependent wave packet approach", journal = j-IJQC, volume = "108", number = "6", pages = "1044--1051", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21610", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Pascariu:2008:DNS, author = "Aurelia Pascariu and Mircea Mracec and Stefan Berger", title = "Dynamic {NMR} study of the oxaphosphetane complexation with lithium during the {Wittig} reaction", journal = j-IJQC, volume = "108", number = "6", pages = "1052--1058", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21602", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Zheng:2008:PES, author = "Yujun Zheng and Shiliang Ding", title = "Potential energy surface and highly excited vibrational lines of {NO$_2$} via algebraic approach", journal = j-IJQC, volume = "108", number = "6", pages = "1059--1066", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21592", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jan 2008", } @Article{Li:2008:TIC, author = "Zhi-Ming Li and Quan-Rui Wang", title = "A theoretical investigation on the cycloaddition reaction between azocarbenium ions and nitriles", journal = j-IJQC, volume = "108", number = "6", pages = "1067--1075", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21560", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Jalbout:2008:IME, author = "Abraham F. Jalbout and Isaac Jim{\'e}nez-Fabi{\'a}n and Aned de Leon", title = "Interactions of metal-encapsulated fullerenes with solvents", journal = j-IJQC, volume = "108", number = "6", pages = "1076--1082", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21565", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Wang:2008:UIC, author = "Yan-Hua Wang and Yun-Xiang Lu and Jian-Wei Zou and Qing-Sen Yu", title = "Use of ab initio calculations to provide insights into the strength and nature of interfluorine interactions", journal = j-IJQC, volume = "108", number = "6", pages = "1083--1089", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21583", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Valdemoro:2008:FNF, author = "C. Valdemoro and L. M. Tel and E. P{\'e}rez-Romero and D. R. Alcoba", title = "Four new forms of the contracted {Schr{\"o}dinger} equation and their connection with the second-order hypervirial condition", journal = j-IJQC, volume = "108", number = "6", pages = "1090--1096", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21576", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Bruni:2008:TSO, author = "Aline Thais Bruni and M{\'a}rcia Miguel Castro Ferreira", title = "Theoretical study of omeprazole behavior: {Racemization} barrier and decomposition reaction", journal = j-IJQC, volume = "108", number = "6", pages = "1097--1106", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21597", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Shi:2008:EAD, author = "Fu-Qiang Shi and Bao-An Song", title = "Effect of {AlH\dottedbond{}HO} dihydrogen bond on the reaction between diphenylmethanol and pyrazolate-bridged dialuminum complex. {An ONIOM DFT\slash AM1} study", journal = j-IJQC, volume = "108", number = "6", pages = "1107--1113", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21573", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2007", } @Article{Lu:2008:TSMb, author = "Xiu Hui Lu and Hai Bin Yu and Xin Che and Ping Ping Xiang", title = "Theoretical study of mechanism of cycloaddition reaction between dimethylmethylenesilylene and formaldehyde", journal = j-IJQC, volume = "108", number = "6", pages = "1114--1122", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21608", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Liu:2008:HBC, author = "Ying Liu", title = "Hydrogen bonding characterization of {XH$_2$NH$_2$ \dottedbond{}HNO (X $=$ B, Al, Ga)} complexes: {A} theoretical investigation", journal = j-IJQC, volume = "108", number = "6", pages = "1123--1129", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21587", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Ma:2008:EOM, author = "Dongxia Ma and Danny L. Yeager", title = "Equivalent orbitals for multiconfigurational spin-tensor electron propagator method {(MCSTEP)}: {The} vertical ionization potentials of {B}, {NO}, {CF}, and {OF}", journal = j-IJQC, volume = "108", number = "6", pages = "1130--1136", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21604", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Ringer:2008:LLS, author = "Ashley L. Ringer and C. David Sherrill and Rollin A. King and T. Daniel Crawford", title = "Low-lying singlet excited states of isocyanogen", journal = j-IJQC, volume = "108", number = "6", pages = "1137--1140", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21586", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Jan 2008", } @Article{Gineityte:2008:STF, author = "V. Gineityte", title = "A simple topological factor determining the allowance of pericyclic reactions", journal = j-IJQC, volume = "108", number = "6", pages = "1141--1154", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21601", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Yang:2008:ESO, author = "Gang Yang and Wenhua Hou and Xiaomiao Feng and Xuefan Jiang and Jin Guo", title = "Electronic structure of oligoaniline doped by inorganic and organic acids", journal = j-IJQC, volume = "108", number = "6", pages = "1155--1163", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21593", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Mendizabal:2008:TSE, author = "Fernando Mendizabal", title = "Theoretical study of the electronic spectra of bi- and tri-heteronuclear platinum complexes", journal = j-IJQC, volume = "108", number = "6", pages = "1164--1172", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21598", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Samanta:2008:TDS, author = "Sudipta Samanta and Mukul Kabir and Biplab Sanyal and Dhananjay Bhattacharyya", title = "Twist-dependent stacking energy of base-pair steps in {B-DNA} geometry: {A} density functional theory approach", journal = j-IJQC, volume = "108", number = "6", pages = "1173--1180", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21579", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Sang-Aroon:2008:DAA, author = "Wichien Sang-Aroon and Vithaya Ruangpornvisuti", title = "Determination of aqueous acid-dissociation constants of aspartic acid using {PCM\slash DFT} method", journal = j-IJQC, volume = "108", number = "6", pages = "1181--1188", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21569", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Dec 2007", } @Article{Salter:2008:OIN, author = "E. A. Salter and Kerrie A. O'Brien and R. Wesley Edmunds and A. Wierzbicki", title = "{ONIOM} investigation of nucleotide selectivity in phosphodiesterases 3 and 4", journal = j-IJQC, volume = "108", number = "6", pages = "1189--1199", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21589", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Bendito:2008:FKI, author = "Enrique Bendito and Angeles Carmona and Andres M. Encinas and Jose M. Gesto", title = "A formula for the {Kirchhoff} index", journal = j-IJQC, volume = "108", number = "6", pages = "1200--1206", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21588", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Jimenez-Fabian:2008:EAI, author = "Isaac Jimenez-Fabian and Abraham F. Jalbout and Effat Moshfeghi and Heidar Raissi", title = "Erratum for {``$ \beta $-Aminoacrolein: An Ab initio, AIM and NBO Study''}", journal = j-IJQC, volume = "108", number = "6", pages = "1207--1207", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21580", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Jimenez-Fabian:2008:AIA}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Ghosh:2008:DDM, author = "S. Ghosh and S. P. Bhattacharyya", title = "Dissociation of a diatomic molecule induced by discontinuous reversals of a static electric field", journal = j-IJQC, volume = "108", number = "7", pages = "1209--1219", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21623", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Small:2008:CMQ, author = "David W. Small and Martin Head-Gordon", title = "Central moments in quantum chemistry", journal = j-IJQC, volume = "108", number = "7", pages = "1220--1231", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21609", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{Zhang:2008:MGP, author = "Weichao Zhang and Benni Du and Lailong Mu and Changjun Feng", title = "Mechanism for the gas-phase reaction between {OH} and 3-methylfuran: {A} theoretical study", journal = j-IJQC, volume = "108", number = "7", pages = "1232--1238", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21617", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Yang:2008:WPT, author = "Sheng-Yong Yang and Jun Zou and Ming-Li Xiang and Guo-Bin Xie and Bing Shi and Yu-Quan Wei", title = "Whether proton transition to the triphosphate tail of {ATP} occurs at protein kinase environment: {A Car--Parrinello} ab initio molecular dynamics study", journal = j-IJQC, volume = "108", number = "7", pages = "1239--1245", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21622", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Shi:2008:IHH, author = "Junyou Shi and Ping Li and Yuxiang Bu and Weihua Wang and Zhaoxia Mou and Rui Song", title = "Isomerization of {HNO} to {HON} in the singlet state assisted by amino acid residues and\slash or water molecules", journal = j-IJQC, volume = "108", number = "7", pages = "1246--1256", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21634", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Hua:2008:TSA, author = "Xiao Hua and Feng-Li Bei and Xin Wang and Xu-Jie Yang and Lu-De Lu", title = "The theoretical study on anionic polymerization mechanism of maleimide: {Chain} propagation by p-$ \pi $ conjugation process", journal = j-IJQC, volume = "108", number = "7", pages = "1257--1265", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21606", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{Zechmann:2008:ISP, author = "Gunther Zechmann and Mario Barbatti", title = "Ab initio study of the photochemistry of aminopyrimidine", journal = j-IJQC, volume = "108", number = "7", pages = "1266--1276", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21612", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{Adane:2008:TPE, author = "Legesse Adane and Prasad V. Bharatam", title = "Tautomeric preferences and electron delocalization in biurets, thiobiurets, and dithiobiurets: {An} ab initio study", journal = j-IJQC, volume = "108", number = "7", pages = "1277--1286", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21629", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Tang:2008:DFT, author = "Ke Tang and Haitao Sun and Zhengyu Zhou and Zhizhong Wang", title = "Density functional theory study on hydrogen-bonded complexes of adenine with polyformamide molecules", journal = j-IJQC, volume = "108", number = "7", pages = "1287--1293", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21626", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Jiang:2008:TSB, author = "Yanke Jiang and Jun Wu and Jianwei Zou and Yunxiang Lu and Guixiang Hu and Qingsen Yu", title = "Theoretical studies on the binding models of tetramethylammonium with phenol: {Cation-$ \pi $} and hydrogen-bond interactions", journal = j-IJQC, volume = "108", number = "7", pages = "1294--1303", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21625", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Marmorino:2008:CCM, author = "M. G. Marmorino", title = "Comment on the connected-moments polynomial approach", journal = j-IJQC, volume = "108", number = "7", pages = "1304--1307", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21627", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:20 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Zuo:2008:BFA, author = "Ming-Hui Zuo and Hui-Ling Liu and Xu-Ri Huang and Jin-Hui Zhan and Chia-Chung Sun", title = "A barrier-free atomic radical-molecule reaction: {N ($^2$D NO$_2$ ($^2$A$_1$))} mechanistic study", journal = j-IJQC, volume = "108", number = "8", pages = "1309--1315", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21621", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Mar 2008", } @Article{Imamura:2008:NBO, author = "Yutaka Imamura and Takeshi Baba and Hiromi Nakai", title = "Natural bond orbital-based energy density analysis for correlated methods: {Second}-order {M{\o}ller--Plesset} perturbation and coupled-cluster singles and doubles", journal = j-IJQC, volume = "108", number = "8", pages = "1316--1325", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21642", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Patoary:2008:BEM, author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque and M. Shahjahan and A. K. Basak and B. C. Saha", title = "Binary encounter model for the electron impact {K}-shell ionization of atoms", journal = j-IJQC, volume = "108", number = "8", pages = "1326--1333", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21641", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Khamatgalimov:2008:UPH, author = "Ayrat R. Khamatgalimov and Andrey V. Luzhetskii and Valeri I. Kovalenko", title = "Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene {C$_{84}$}", journal = j-IJQC, volume = "108", number = "8", pages = "1334--1339", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21638", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Stanchev:2008:SDS, author = "Stancho Stanchev and Frank Jensen and Ilia Manolov", title = "Synthesis and {DFT} study of the spectral behavior of new 4-hydroxycoumarins", journal = j-IJQC, volume = "108", number = "8", pages = "1340--1351", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21628", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Mishima:2008:EAM, author = "K. Mishima and K. Yamashita", title = "Entanglement of angular momenta of atoms and molecules", journal = j-IJQC, volume = "108", number = "8", pages = "1352--1357", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21644", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Chong:2008:DFT, author = "Delano P. Chong and Maximiliano Segala and Yuji Takahata and E. J. Baerends", title = "Density functional theory calculation of 2p spectra of {SiH$_4$}, {PH$_3$}, {H$_2$S}, {HCl}, and {Ar}", journal = j-IJQC, volume = "108", number = "8", pages = "1358--1368", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21643", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2008", } @Article{Soriano-Correa:2008:CES, author = "Catalina Soriano-Correa and A. Raya and Rodolfo O. Esquivel", title = "Characterization of electronic structure and physicochemical properties of antiparasitic nifurtimox analogues: {A} theoretical study", journal = j-IJQC, volume = "108", number = "8", pages = "1369--1379", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21633", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Liao:2008:QSA, author = "Si Yan Liao and Li Qian and Jin Can Chen and Hai Liang Lu and Kang Cheng Zheng", title = "{$2$D} and {3D-QSAR} studies on antiproliferative thiazolidine analogs", journal = j-IJQC, volume = "108", number = "8", pages = "1380--1390", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21651", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Tang:2008:SEP, author = "Shu-Wei Tang and Ying-Fei Chang and Li-Li Sun and Hao Sun and Zhong-Min Su and Rong-Shun Wang", title = "Stabilities, electronic properties of exohedral fluorine and trifluoromethyl derivatives for {T$_d$C$_{28}$} fullerene {C$_{28}$F$_{4 - n}$ (CF$_3$)$_n$} $ (n = 0, 1, 2, 3, 4)$", journal = j-IJQC, volume = "108", number = "8", pages = "1391--1399", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21630", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Sarmah:2008:SER, author = "Pubalee Sarmah and Ramesh C. Deka", title = "Solvent effect on the reactivity of {CIS}-platinum {(II)} complexes: {A} density functional approach", journal = j-IJQC, volume = "108", number = "8", pages = "1400--1409", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21635", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2008", } @Article{Stone:2008:CSG, author = "Anthony J. Stone", title = "Comment: {The} symmetry group of nonrigid tetramethylsilane", journal = j-IJQC, volume = "108", number = "8", pages = "1410--1410", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21654", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Mar 2008", } @Article{Darafsheh:2008:ESG, author = "Mohammad Reza Darafsheh and Ali Reza Ashrafi and Arash Darafsheh", title = "Erratum: {The} symmetry group of nonrigid tetramethylsilane", journal = j-IJQC, volume = "108", number = "8", pages = "1411--1413", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21616", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Darafsheh:2008:SGN}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Rico:2008:TCC, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez", title = "Three-center {Coulomb} repulsion integrals with {Slater} functions", journal = j-IJQC, volume = "108", number = "9", pages = "1415--1421", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21660", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Mu:2008:TMV, author = "Wei-Hua Mu and Gregory Adam Chasse and De-Cai Fang", title = "Test and modification of the {van der Waals}' radii employed in the default {PCM} model", journal = j-IJQC, volume = "108", number = "9", pages = "1422--1434", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21674", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Xu:2008:ICN, author = "Xiang-Lan Xu and Wen-Kai Chen and Zhan-Hong Chen and Jun-Qian Li and Yi Li", title = "Interaction of {CO} and {NO} with the spinel {CuCr$_2$O$_4$} (100) surface: {A DFT} study", journal = j-IJQC, volume = "108", number = "9", pages = "1435--1443", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21687", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Apr 2008", } @Article{Raissi:2008:ESI, author = "H. Raissi and A. F. Jalbout and M. A. Nasseria and M. Yoosefian and H. Ghiassi and A. J. Hameed", title = "The effect of substitution on the intramolecular hydrogen bonding in 3-hydroxy-propenethial", journal = j-IJQC, volume = "108", number = "9", pages = "1444--1451", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21603", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2008", } @Article{Valone:2008:QBM, author = "Steven M. Valone and Jiabo Li and Saryu Jindal", title = "Quantum-based models of charge-dependent potential energy surfaces: {Three}-state models", journal = j-IJQC, volume = "108", number = "9", pages = "1452--1464", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21659", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Romanowski:2008:RKS, author = "Zbigniew Romanowski and Abraham F. Jalbout", title = "Representation of {Kohn--Sham} free atom eigenfunctions by {Slater}-type orbitals", journal = j-IJQC, volume = "108", number = "9", pages = "1465--1476", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21668", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Nasertayoob:2008:RFQ, author = "Payam Nasertayoob and Shant Shahbazian", title = "Revisiting the foundations of quantum theory of atoms in molecules {(QTAIM)}: {The} variational procedure and the zero-flux conditions", journal = j-IJQC, volume = "108", number = "9", pages = "1477--1484", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21665", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Cao:2008:GGR, author = "Zhi Cao and Bo Liao and Renfa Li", title = "A group of {3D} graphical representation of {DNA} sequences based on dual nucleotides", journal = j-IJQC, volume = "108", number = "9", pages = "1485--1490", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21698", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2008", } @Article{Kar:2008:UPS, author = "Sabyasachi Kar and Y. K. Ho", title = "Unnatural parity states of helium with screened {Coulomb} potentials", journal = j-IJQC, volume = "108", number = "9", pages = "1491--1504", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21661", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Du:2008:CAC, author = "Jiguang Du and Xiyuan Sun and Hongyan Wang", title = "The confirmation of accurate combination of functional and basis set for transition-metal dimers: {Fe$_2$}, {Co$_2$}, {Ni$_2$}, {Ru$_2$}, {Rh$_2$}, {Pd$_2$}, {Os$_2$}, {Ir$_2$}, and {Pt$_2$}", journal = j-IJQC, volume = "108", number = "9", pages = "1505--1517", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21684", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Apr 2008", } @Article{Varga:2008:LRA, author = "{\v{S}}tefan Varga", title = "Long-range analysis of density fitting in extended systems", journal = j-IJQC, volume = "108", number = "9", pages = "1518--1527", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21682", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Apr 2008", } @Article{Bracken:2008:SGP, author = "Paul Bracken", title = "Some geometric properties of quantum phases and calculation of phase formulas", journal = j-IJQC, volume = "108", number = "9", pages = "1528--1532", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21693", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Apr 2008", } @Article{Kysel:2008:MDD, author = "Ondrej Kysel and {\v{S}}imon Budz{\'a}k and Miroslav Medve{\v{d}} and Pavel Mach", title = "{MP2}, {DFT-D}, and {PCM} study of the {HMB--TCNE} complex: {Thermodynamics}, electric properties, and solvent effects", journal = j-IJQC, volume = "108", number = "9", pages = "1533--1545", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21685", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2008", } @Article{Tovar:2008:ESM, author = "Roberto M. Tovar and Kyle P. Johnson and Keith Ashline and Jorge M. Seminario", title = "Effects of substituents on molecular devices", journal = j-IJQC, volume = "108", number = "9", pages = "1546--1554", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21664", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2008", } @Article{Zhang:2008:MKP, author = "Jianguo Zhang and Lina Feng and Shaowen Zhang and Hong Zheng and Tonglai Zhang and Li Yang and Huihui Zheng", title = "Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: {A} theoretical study", journal = j-IJQC, volume = "108", number = "9", pages = "1555--1564", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21655", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Mar 2008", } @Article{Yao:2008:ESS, author = "Shujuan Yao and Chenggang Zhou and Jinping Wu and Jiaye Li and Bo Han and Hansong Cheng", title = "On the electronic structures and spectroscopic properties of polyyne and its derivatives", journal = j-IJQC, volume = "108", number = "9", pages = "1565--1571", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21697", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2008", } @Article{Diaz-Garcia:2008:MEA, author = "C. D{\'\i}az-Garc{\'\i}a and S. A. Cruz", title = "Many-electron atom confinement by a penetrable spherical box", journal = j-IJQC, volume = "108", number = "9", pages = "1572--1588", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21670", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Zhang:2008:IFM, author = "An-Guo Zhang and Hui Zhang and Zheng-Yu Zhou and Zhao-Kun Jia and Rui-Yan Hou", title = "The influence of formamide (model of protein unit) on the intramolecular proton transfer in the {DNA} simple base guanine: {A} density functional theory study", journal = j-IJQC, volume = "108", number = "9", pages = "1589--1600", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21652", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Buck:2008:CET, author = "Henk M. Buck", title = "A combined experimental, theoretical, and {Van't Hoff} model study for identity methyl, proton, hydrogen atom, and hydride exchange reactions. {Correlation} with three-center four-, three-, and two-electron systems", journal = j-IJQC, volume = "108", number = "9", pages = "1601--1614", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21683", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "7 Apr 2008", } @Article{Maiti:2008:ETE, author = "Santanu K. Maiti", title = "Erratum: {Tuning} of electron transport through molecular bridge systems: {A} study of shot noise", journal = j-IJQC, volume = "108", number = "9", pages = "1615--1615", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21653", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:21 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Maiti:2008:TET}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2008", } @Article{Montero:2008:F, author = "Luis A. Montero and Carlos P{\'e}rez", title = "Foreword", journal = j-IJQC, volume = "108", number = "10", pages = "1617--1720", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21708", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2008", } @Article{Anonymous:2008:HCL, author = "Anonymous", title = "History of the {Congress} of {Latin Expression Theoretical Chemists}", journal = j-IJQC, volume = "108", number = "10", pages = "1621--1621", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21710", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2008", } @Article{Anonymous:2008:CLE, author = "Anonymous", title = "{``The 33rd Congress of Latin Expression Quantum Chemists''}", journal = j-IJQC, volume = "108", number = "10", pages = "1622--1622", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21709", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2008", } @Article{DiLeo:2008:WFT, author = "Julio Mara{\~n}{\'o}n {Di Leo} and Julio Mara{\~n}{\'o}n", title = "Water flow through nanopore", journal = j-IJQC, volume = "108", number = "10", pages = "1623--1628", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21575", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Lorquet:2008:ADR, author = "J. C. Lorquet", title = "Adiabatic decoupling of the reaction coordinate", journal = j-IJQC, volume = "108", number = "10", pages = "1629--1636", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21563", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Garcia:2008:EMB, author = "Y. Garc{\'\i}a and E. San-fabi{\'a}n and E. Louis and J. A. Verg{\'e}s", title = "Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated {Pt} nanocontacts", journal = j-IJQC, volume = "108", number = "10", pages = "1637--1644", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21636", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Pacheco-Sanchez:2008:TPF, author = "Juan Horacio Pacheco-S{\'a}nchez and Octavio Novaro", title = "Transition probabilities found for {M} + {CH$_4$} reactions {(M = zinc, copper)}", journal = j-IJQC, volume = "108", number = "10", pages = "1645--1652", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21596", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Perez:2008:SSW, author = "Jhon F. P{\'e}rez and C. Z. Hadad and Albeiro Restrepo", title = "Structural studies of the water tetramer", journal = j-IJQC, volume = "108", number = "10", pages = "1653--1659", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21615", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{Piris:2008:NOF, author = "Mario Piris and Xabier Lopez and Jesus M. Ugalde", title = "Natural orbital functional description of {van der Waals} interactions: {A} case study of the effect of the basis set for the helium dimer", journal = j-IJQC, volume = "108", number = "10", pages = "1660--1663", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21572", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jan 2008", } @Article{Fuentes:2008:QMM, author = "Mar{\'\i}a E. Fuentes and Brisa Pe{\~n}a and C{\'e}sar Contreras and Ana L. Montero and Russell Chianelli and Manuel Alvarado and Ram{\'o}n Olivas and Luz M. Rodr{\'\i}guez and H{\'e}ctor Camacho and Luis A. Montero-Cabrera", title = "Quantum mechanical model for {Maya Blue}", journal = j-IJQC, volume = "108", number = "10", pages = "1664--1673", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21646", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Griffe:2008:TSO, author = "Beulah Griffe and Giuseppe Agrifoglio and Fernando Ruette and Joaqu{\'\i}n L. Brito", title = "Theoretical study of olefin oxidation process on a dioxo-$ \mu $-oxo {Mo} catalyst", journal = j-IJQC, volume = "108", number = "10", pages = "1674--1683", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21595", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Redondo:2008:DFS, author = "Pilar Redondo and Carmen Barrientos and Antonio Largo", title = "A density functional study of {CoC$_n$} $ (n = 1 {\rm - -}8)$ clusters: {Structures} and stabilities", journal = j-IJQC, volume = "108", number = "10", pages = "1684--1695", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21582", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Sierraalta:2008:IIS, author = "Anibal Sierraalta and Paola Alejos and Elena Ehrmann", title = "Influence of isomorphous substitution on {NO} and {N$_2$O} thermochemistry on {Au\slash ZSM-5} catalyst", journal = j-IJQC, volume = "108", number = "10", pages = "1696--1704", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21581", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Ballester:2008:TSH, author = "M. Y. Ballester and Y. O. Guerrero and J. D. Garrido", title = "Theoretical study of the {HS} $ (v^\prime, j^\prime = 1) $ + {O$_2$} $ (v^{\prime \prime } = 0, j^{\prime \prime } = 1)$ reaction", journal = j-IJQC, volume = "108", number = "10", pages = "1705--1713", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21591", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Cervellera:2008:MDS, author = "V{\'\i}ctor Rojas Cervellera and Margarita Albert{\'\i} and Ferm{\'\i}n Huarte-larra{\~n}aga", title = "A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles", journal = j-IJQC, volume = "108", number = "10", pages = "1714--1720", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21590", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Carbo-Dorca:2008:NIQ, author = "Ramon Carb{\'o}-Dorca and Sofie {Van Damme}", title = "A new insight on the quantum quantitative structure-properties relationships", journal = j-IJQC, volume = "108", number = "10", pages = "1721--1734", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21703", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2008", } @Article{Mora:2008:IDC, author = "Jose R. Mora and Tania Cordova and Gabriel Chuchani", title = "Ab initio and {DFT} calculations of benzaldoxime elimination kinetics in the gas phase", journal = j-IJQC, volume = "108", number = "10", pages = "1735--1741", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21715", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2008", } @Article{Gonzalez:2008:TII, author = "Sergio A. Gonz{\'a}lez and N{\'e}stor F. Aguirre and Andr{\'e}s Reyes", title = "Theoretical investigation of isotope effects: {The} any-particle molecular orbital code", journal = j-IJQC, volume = "108", number = "10", pages = "1742--1749", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21584", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jan 2008", } @Article{Pena:2008:ESQ, author = "J. J. Pe{\~n}a and G. Ovando and J. Morales and J. Garc{\'\i}a-Ravelo and J. Garc{\'\i}a", title = "Exactly solvable quantum potentials with special functions solutions", journal = j-IJQC, volume = "108", number = "10", pages = "1750--1757", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21611", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Clementi:2008:AMO, author = "Enrico Clementi and Giorgina Corongiu", title = "From atomic and molecular orbitals to chemical orbitals", journal = j-IJQC, volume = "108", number = "10", pages = "1758--1771", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21614", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{Mammino:2008:CSI, author = "Liliana Mammino and Mwadham M. Kabanda", title = "A computational study of the interactions of the caespitate molecule with water", journal = j-IJQC, volume = "108", number = "10", pages = "1772--1791", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21594", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{Tielens:2008:ERM, author = "Frederik Tielens and Vincent Humblot and Claire-Marie Pradier", title = "Exploring the reactivity of mixed $ \omega $-functionalized undecanethiol self-assembled {monolayers---A DFT} study", journal = j-IJQC, volume = "108", number = "10", pages = "1792--1795", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21600", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Pacheco-Ortin:2008:TSA, author = "Sandy Maria Pacheco-Ort{\'\i}n and Esther Agacino-Vald{\'e}s and Pablo de la Mora", title = "Theoretical study of {O$_2$} adsorption and {CO$_2$} formation in bimetallic dimer clusters {Au--M}", journal = j-IJQC, volume = "108", number = "10", pages = "1796--1801", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21678", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Apr 2008", } @Article{Briones-Jurado:2008:PRN, author = "Claudia Briones-Jurado and Esther Agacino-Vald{\'e}s", title = "On the possible removal of nitrogen monoxide and carbon monoxide on copper ion-exchanged montmorillonite: {A DFT} study", journal = j-IJQC, volume = "108", number = "10", pages = "1802--1809", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21640", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Arteca:2008:STR, author = "Gustavo A. Arteca and Jean Pierre Rank and Orlando Tapia", title = "Simulating trends in reaction path geometry as a function of external fields. {A} generalized electronic diabatic model for two-dimensional energy surfaces", journal = j-IJQC, volume = "108", number = "10", pages = "1810--1820", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21645", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Mar 2008", } @Article{Palacio:2008:MDS, author = "Juan Carlos Castro Palacio and Jes{\'u}s Rubayo-Soneira and Andrea Lombardi and Vincenzo Aquilanti", title = "Molecular dynamics simulations and hyperspherical mode analysis of {NO} in {Kr} crystals with the use of ab initio potential energy surfaces for the {Kr--NO} complex", journal = j-IJQC, volume = "108", number = "10", pages = "1821--1830", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21620", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Feb 2008", } @Article{Ruette:2008:IPQ, author = "Fernando Ruette and Stefania A. M. Marcantognini and Valentin V. Karasiev and Morella S{\'a}nchez", title = "Improvements of parametric quantum methods with new elementary parametric functionals", journal = j-IJQC, volume = "108", number = "10", pages = "1831--1839", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21669", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Apr 2008", } @Article{Alagona:2008:KET, author = "Giuliano Alagona and Caterina Ghio", title = "Keto-enol tautomerism in linear and cyclic $ \beta $-diketones: {A DFT} study in vacuo and in solution", journal = j-IJQC, volume = "108", number = "10", pages = "1840--1855", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21613", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Molina:2008:QSA, author = "Enrique Molina and Ernesto Estrada and Delvin Nodarse and Luis A. Torres and Humberto Gonz{\'a}lez and Eugenio Uriarte", title = "Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis {(I)}: {Quantum} chemical, topographic, and topological descriptors", journal = j-IJQC, volume = "108", number = "10", pages = "1856--1871", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21702", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Apr 2008", } @Article{Russo:2008:ITB, author = "Nino Russo and Maria J. Ramos and Jesus M. Ugalde and Leif A. Eriksson", title = "Introduction: {Theoretical Biophysics Symposium}, {Cetraro}, {Italy}, {June} 16--20, 2007", journal = j-IJQC, volume = "108", number = "11", pages = "1873--1873", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21776", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2008", } @Article{Anonymous:2008:LP, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "108", number = "11", pages = "1874--1877", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21704", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Baccarelli:2008:MAF, author = "I. Baccarelli and F. A. Gianturco and A. Grandi and N. Sanna", title = "Metastable anion fragmentations after resonant attachment: {Deoxyribosic} structures from quantum electron dynamics", journal = j-IJQC, volume = "108", number = "11", pages = "1878--1887", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21681", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2008", } @Article{Gourlaouen:2008:CCB, author = "C. Gourlaouen and O. Parisel", title = "Competitive coordination between lead and oligoelements with respect to some therapeutic heavy-metal chelators", journal = j-IJQC, volume = "108", number = "11", pages = "1888--1897", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21680", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{DeLaLande:2008:HOC, author = "A. {De La Lande} and H. G{\'e}rard and O. Parisel", title = "How to optimize a {C\bond{}H} cleavage with a mononuclear copper--dioxygen adduct?", journal = j-IJQC, volume = "108", number = "11", pages = "1898--1904", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21679", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{Cisneros:2008:SFI, author = "G. A. Cisneros and S. Na-Im Tholander and O. Parisel and T. A. Darden and D. Elking and L. Perera and J.-P. Piquemal", title = "Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical\slash molecular mechanical embedding", journal = j-IJQC, volume = "108", number = "11", pages = "1905--1912", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21675", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{Lakhno:2008:BLE, author = "V. D. Lakhno and V. B. Sultanov", title = "Baseline logical elements on the basis of {DNA}", journal = j-IJQC, volume = "108", number = "11", pages = "1913--1920", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21690", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Eriksson:2008:RDR, author = "Emma S. E. Eriksson and Rita C. Guedes and Leif A. Eriksson", title = "Redox and debromination reactions of brominated hypericin", journal = j-IJQC, volume = "108", number = "11", pages = "1921--1929", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21689", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{Kryachko:2008:FFP, author = "Eugene S. Kryachko", title = "The force field picture of molecular shape response", journal = j-IJQC, volume = "108", number = "11", pages = "1930--1938", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21688", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{Sousa:2008:MDA, author = "S{\'e}rgio F. Sousa and Pedro A. Fernandes and Maria Jo{\~a}o Ramos", title = "Molecular dynamics analysis of farnesyltransferase: {A} closer look into the amino acid behavior", journal = j-IJQC, volume = "108", number = "11", pages = "1939--1950", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21713", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{Piquemal:2008:WCL, author = "J.-P. Piquemal and J. Pilm{\'e} and O. Parisel and H. G{\'e}rard and I. Fourr{\'e} and J. Berg{\`e}s and C. Gourlaouen and A. {De La Lande} and M.-C. {Van Severen} and B. Silvi", title = "What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?", journal = j-IJQC, volume = "108", number = "11", pages = "1951--1969", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21711", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Lakhno:2008:DN, author = "V. D. Lakhno", title = "{DNA} nanobioelectronics", journal = j-IJQC, volume = "108", number = "11", pages = "1970--1981", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21717", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Marques:2008:COA, author = "Alexandra T. Marques and Agostinho Antunes and Pedro A. Fernandes and Maria J. Ramos", title = "Computational optimization of {AG18051} inhibitor for amyloid-$ \beta $ binding alcohol dehydrogenase enzyme", journal = j-IJQC, volume = "108", number = "11", pages = "1982--1991", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21716", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2008", } @Article{Minicozzi:2008:RMA, author = "V. Minicozzi and S. Morante and G. C. Rossi and F. Stellato and N. Christian and K. Jansen", title = "The role of metals in amyloid {aggregation---Experiments} and ab initio simulations", journal = j-IJQC, volume = "108", number = "11", pages = "1992--2015", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21724", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2008", } @Article{Kwapien:2008:IFC, author = "Karolina Kwapien and Ewa Broclawik", title = "Interaction of {FeO$^+$} cation with benzene, aniline, and 3-methylaniline: {DFT} study of oxygen insertion mechanism", journal = j-IJQC, volume = "108", number = "11", pages = "2016--2022", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21759", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Leopoldini:2008:BMU, author = "M. Leopoldini and T. Marino and N. Russo and M. Toscano", title = "On the binding mode of urease active site inhibitors: {A} density functional study", journal = j-IJQC, volume = "108", number = "11", pages = "2023--2029", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21758", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2008", } @Article{Bras:2008:CBM, author = "N. F. Br{\'a}s and N. M. F. S. A. Cerqueira and P. A. Fernandes and M. J. Ramos", title = "Carbohydrate-binding modules from family 11: {Understanding} the binding mode of polysaccharides", journal = j-IJQC, volume = "108", number = "11", pages = "2030--2040", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21755", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{Jeziorski:2008:IPK, author = "Bogumit Jeziorski and Andrzej J. Sadlej", title = "Introduction: {Professor Karol Jankowski} turned 70", journal = j-IJQC, volume = "108", number = "12", pages = "2041--2042", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21777", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2008", } @Article{Szakacs:2008:SCC, author = "P{\'e}ter Szak{\'a}cs and P{\'e}ter R. Surj{\'a}n", title = "Stability conditions for the coupled cluster equations", journal = j-IJQC, volume = "108", number = "12", pages = "2043--2052", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21723", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2008", } @Article{Jeziorska:2008:CBS, author = "Ma{\l}gorzata Jeziorska and Wojciech Cencek and Konrad Patkowski and Bogumi{\l} Jeziorski and Krzysztof Szalewicz", title = "Complete basis set extrapolations of dispersion, exchange, and coupled-clusters contributions to the interaction energy: a helium dimer study", journal = j-IJQC, volume = "108", number = "12", pages = "2053--2075", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21722", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Grabowski:2008:CSO, author = "Ireneusz Grabowski", title = "Comparison of second-order orbital-dependent {DFT} correlation functionals", journal = j-IJQC, volume = "108", number = "12", pages = "2076--2087", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21721", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Derzi:2008:SPD, author = "Afaf R. Al Derzi and Adriana Gregu{\v{s}}ov{\'a} and Keith Runge and Rodney J. Bartlett", title = "Structure and properties of disiloxane: {An} ab initio and post-{Hartree--Fock} study", journal = j-IJQC, volume = "108", number = "12", pages = "2088--2096", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21720", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2008", } @Article{Kong:2008:SEE, author = "Liguo Kong and Marcel Nooijen", title = "Study of energetics of end-on and side-on peroxide coordination in ligated {Cu$_2$O$_2$} models with state-specific equation of {Motion Coupled Cluster Method}", journal = j-IJQC, volume = "108", number = "12", pages = "2097--2107", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21719", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2008", } @Article{Szopa:2008:GSV, author = "Katarzyna Szopa and Monika Musia{\l} and Stanis{\l}aw A. Kucharski", title = "Ground state and vertical excitation energies of the diazene isomers with the coupled cluster method", journal = j-IJQC, volume = "108", number = "12", pages = "2108--2116", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21718", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2008", } @Article{Li:2008:CCA, author = "Xiangzhu Li and Josef Paldus", title = "Coupled-cluster approach to spontaneous symmetry breaking in molecules: {The} linear {N$_3$} radical", journal = j-IJQC, volume = "108", number = "12", pages = "2117--2127", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21746", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2008", } @Article{Piecuch:2008:BMM, author = "Piotr Piecuch and Jeffrey R. Gour and Marta W{\l}och", title = "Biorthogonal method of moments of coupled-cluster equations: {Alternative} derivation, further considerations, and application to a model magnetic system", journal = j-IJQC, volume = "108", number = "12", pages = "2128--2149", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21745", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2008", } @Article{Ilcin:2008:DCS, author = "Michal Il{\v{c}}in and Vladim{\'\i}r Luke{\v{s}} and Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Viliam Laurinc and Stanislav Biskupi{\v{c}}", title = "On the diffusion coefficients and stability of {van der Waals} complex {Hg} \ldots{} {N$_2$}", journal = j-IJQC, volume = "108", number = "12", pages = "2150--2158", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21744", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Sulka:2008:EAM, author = "Martin {\v{S}}ulka and Michal Pito{\v{n}}{\'a}k and Pavel Neogr{\'a}dy and Miroslav Urban", title = "Electron affinity of the {O$_2$} molecule: {CCSD(T)} calculations using the optimized virtual orbitals space approach", journal = j-IJQC, volume = "108", number = "12", pages = "2159--2171", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21743", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{Flores:2008:NBS, author = "Jes{\'u}s R. Flores", title = "New benchmarks for the second-order correlation energies of {Ne} and {Ar} through the finite element {MP2} method", journal = j-IJQC, volume = "108", number = "12", pages = "2172--2177", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21742", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{Kowalski:2008:NCE, author = "Karol Kowalski and Marat Valiev", title = "Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations", journal = j-IJQC, volume = "108", number = "12", pages = "2178--2190", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21741", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Cencek:2008:UHA, author = "Wojciech Cencek and Krzysztof Szalewicz", title = "Ultra-high accuracy calculations for hydrogen molecule and helium dimer", journal = j-IJQC, volume = "108", number = "12", pages = "2191--2198", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21740", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Meissner:2008:CCC, author = "Leszek Meissner", title = "Coupled-cluster corrected {MR-CISD} method with noniterative evaluation of connected triples", journal = j-IJQC, volume = "108", number = "12", pages = "2199--2210", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21739", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 May 2008", } @Article{Datta:2008:CSF, author = "Dipayan Datta and Debashis Mukherjee", title = "A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets", journal = j-IJQC, volume = "108", number = "12", pages = "2211--2222", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21738", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{Rozanska:2008:OCC, author = "Xavier Rozanska and Joachim Sauer", title = "Oxidative conversion of {C1--C3} alkanes by vanadium oxide catalysts. {DFT} results and their accuracy", journal = j-IJQC, volume = "108", number = "12", pages = "2223--2229", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21737", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 May 2008", } @Article{Nalewajski:2008:UFI, author = "Roman F. Nalewajski", title = "Use of {Fisher} information in quantum chemistry", journal = j-IJQC, volume = "108", number = "12", pages = "2230--2252", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21752", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2008", } @Article{Karwowski:2008:SMI, author = "Jacek Karwowski", title = "A separable model of {N} interacting {Particles}", journal = j-IJQC, volume = "108", number = "12", pages = "2253--2260", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21751", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{Jaskolski:2008:CNS, author = "W. Jask{\'o}lski and M. Pelc", title = "Carbon nanotube superlattices in a magnetic field", journal = j-IJQC, volume = "108", number = "12", pages = "2261--2266", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21750", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2008", } @Article{Chojnacki:2008:NCE, author = "Henryk Chojnacki", title = "Nondynamical correlation energy in model molecular systems", journal = j-IJQC, volume = "108", number = "12", pages = "2267--2271", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21749", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2008", } @Article{Lindgren:2008:NPC, author = "Ingvar Lindgren and Sten Salomonson and Daniel Hedendahl", title = "A numerical procedure for combined many-body-{QED} calculations", journal = j-IJQC, volume = "108", number = "12", pages = "2272--2279", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21748", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2008", } @Article{Kutzelnigg:2008:RCP, author = "Werner Kutzelnigg", title = "Relativistic corrections to the partial wave expansion of two-electron atoms", journal = j-IJQC, volume = "108", number = "12", pages = "2280--2290", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21747", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{Pavanello:2008:ABO, author = "Michele Pavanello and Mauricio Cafiero and Sergiy Bubin and Ludwik Adamowicz", title = "Accurate {Born--Oppenheimer} calculations of the low-lying {c\,$^3 \Sigma $} and {a\,$^3 \Sigma $} excited states of helium dimer", journal = j-IJQC, volume = "108", number = "12", pages = "2291--2298", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21757", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Malli:2008:AEA, author = "Gulzari L. Malli and Martin Siegert and David P. Turner", title = "All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: {Prediction} of atomization energy of {PbH$_4$} *", journal = j-IJQC, volume = "108", number = "12", pages = "2299--2304", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21756", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Canuto:2008:PPX, author = "Sylvio Canuto and Carlos E. Bielchowsky", title = "Preface: {Proceedings of the XIV Brazilian Symposium of Theoretical Chemistry}", journal = j-IJQC, volume = "108", number = "13", pages = "2305--2305", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21831", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Salviano:2008:QRS, author = "Lucas R. Salviano and Geraldo M. E. Silva and Jo{\~a}o B. L. Martins and Ricardo Gargano", title = "Quantum reactive study of a potential energy surface obtained via genetic algorithm", journal = j-IJQC, volume = "108", number = "13", pages = "2306--2311", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21619", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Brescansin:2008:CSL, author = "L. M. Brescansin and M.-T. Lee and L. E. Machado", title = "A comparative study on low-energy elastic electron-{NH$_x$} $ (x = 1, 2, 3)$ collisions", journal = j-IJQC, volume = "108", number = "13", pages = "2312--2317", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21607", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Feb 2008", } @Article{MagelaeSilva:2008:QMC, author = "Geraldo {Magela e Silva} and Ricardo Gargano and Washington B. da Silva and Luiz F. Roncaratti and Paulo H. Acioli", title = "Quantum {Monte Carlo} and genetic algorithm study of the potential energy surface of the {H} molecule", journal = j-IJQC, volume = "108", number = "13", pages = "2318--2325", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21599", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Takahata:2008:IRE, author = "Yuji Takahata", title = "Inductive and resonance effects based on core-electron binding energy shift", journal = j-IJQC, volume = "108", number = "13", pages = "2326--2333", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21605", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Feb 2008", } @Article{Iglesias:2008:TDD, author = "Rodrigo Sebastian Iglesias and Leandra Franciscato Campo and Fabiano Severo Rodembusch and Valter Stefani", title = "Time-dependent {DFT-PCM} investigation of the photophysics of {ESIPT}-exhibiting benzazole dyes", journal = j-IJQC, volume = "108", number = "13", pages = "2334--2339", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21700", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Guerra:2008:ISP, author = "Antonio C. O. Guerra and Glaucio B. Ferreira and S{\'e}rgio P. Machado and C{\'a}ssia C. Turci", title = "Inner-shell photoabsorption spectroscopy of push--pull {nitroanilines---Theoretical} and experimental studies at {N} $ 1 s $ region", journal = j-IJQC, volume = "108", number = "13", pages = "2340--2357", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21618", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Feb 2008", } @Article{Dias:2008:ICR, author = "Roberta P. Dias and Willian R. Rocha", title = "Insertion and carbonylation reactions of styrene promoted by {[HRh(CO)$_x$ --- (PMe$_3$)$_{3 - x}$] $ (x = 1, 2)$} compounds: {A} theoretical investigation", journal = j-IJQC, volume = "108", number = "13", pages = "2358--2373", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21637", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2008", } @Article{Lopes:2008:EWF, author = "Kelson C. Lopes and Wallace D. Fragoso and Mozart N. Ramos and Arquimedes M. Pereira and Regiane C. M. U. Ara{\'u}jo", title = "Effects of wave function modifications on calculated {H C} and {C C} stretching frequencies", journal = j-IJQC, volume = "108", number = "13", pages = "2374--2385", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21658", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{Pickholz:2008:DNP, author = "M{\'o}nica Pickholz and Leonardo Fernandes Fraceto and Eneida de Paula", title = "Distribution of neutral prilocaine in a phospholipid bilayer: {Insights} from molecular dynamics simulations", journal = j-IJQC, volume = "108", number = "13", pages = "2386--2391", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21767", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2008", } @Article{deAndrade:2008:CGS, author = "M. D. de Andrade and K. C. Mundim and L. A. C. Malbouisson", title = "Convergence of the generalized simulated annealing method with independent parameters for the acceptance probability, visitation distribution, and temperature functions", journal = j-IJQC, volume = "108", number = "13", pages = "2392--2397", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21736", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2008", } @Article{Kiametis:2008:RES, author = "Alessandra S. Kiametis and F{\'a}bio M. Vieira and A. L. A. Fonseca and Geraldo {M.e Silva} and Ricardo Gargano", title = "Rovibrational energies and spectroscopic constants of the {H} system in the electronic states {1S $ \sigma $, 7 i $ \sigma $, 5 f $ \pi $, 5 g $ \pi $, 6 i $ \pi $, and 6 i $ \varphi $}", journal = j-IJQC, volume = "108", number = "13", pages = "2398--2402", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21735", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Fuzo:2008:SGM, author = "C. A. Fuzo and J. R. M. Castro and L. Degr{\`e}ve", title = "Searching the global minimum of a peptide\slash bilayer potential energy surface by fast heating and cooling cycles of simulated annealing", journal = j-IJQC, volume = "108", number = "13", pages = "2403--2407", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21775", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jun 2008", } @Article{deLazaro:2008:CND, author = "Sergio de Lazaro and Francinete Ramos Campos and Edson Rodrigues-Fo and Andersson Barison and Cristina Daolio and Antonio G. Ferreira and Victor Polo and Elson Longo and Juan Andr{\'e}s", title = "Combined {$^{13}$C} {NMR} and {DFT\slash GIAO} studies of the polyketides {Aurasperone A} and {Fonsecinone A}", journal = j-IJQC, volume = "108", number = "13", pages = "2408--2416", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21699", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Rodrigues:2008:EPS, author = "Eduardo F. F. Rodrigues and Eduardo L. de S{\'a} and Roberto L. A. Haiduke", title = "Electrostatic properties of small molecules by means of atomic multipoles from the quantum theory of atoms in molecules", journal = j-IJQC, volume = "108", number = "13", pages = "2417--2427", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21766", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2008", } @Article{Odashima:2008:EAL, author = "Mariana M. Odashima and K. Capelle", title = "Empirical analysis of the {Lieb--Oxford} bound in ions and molecules", journal = j-IJQC, volume = "108", number = "13", pages = "2428--2432", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21677", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jun 2008", } @Article{Morbec:2008:OPT, author = "J. M. Morbec and K. Capelle", title = "Orbital-polarization terms: {From} a phenomenological to a first-principles description of orbital magnetism in density-functional theory", journal = j-IJQC, volume = "108", number = "13", pages = "2433--2441", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21784", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{deOliveiraNeto:2008:DPI, author = "Pedro Henrique {de Oliveira Neto} and Wiliam {Ferreira da Cunha} and Ricardo Gargano and Geraldo {Magela e Silva}", title = "Dynamics of photoexcitations with interchain coupling in conjugated polymers", journal = j-IJQC, volume = "108", number = "13", pages = "2442--2447", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21650", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jun 2008", } @Article{daCunha:2008:TEP, author = "Wiliam {Ferreira da Cunha} and Pedro Henrique de Oliveira Neto and Ricardo Gargano and Geraldo {Magela e Silva}", title = "Temperature effects on polaron stability in polyacetylene", journal = j-IJQC, volume = "108", number = "13", pages = "2448--2453", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21798", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Morgon:2008:ACS, author = "Nelson H. Morgon", title = "Application of {CCSD(T)\slash (ECP + GCM)} for studying gas-phase electron and proton affinities", journal = j-IJQC, volume = "108", number = "13", pages = "2454--2458", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21632", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Angelotti:2008:KAA, author = "Wagner Fernando Delfino Angelotti and L{\'\i}via Streit and Andr{\'e} Luiz {Da Fonseca} and Rog{\'e}rio Custodio", title = "Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum {Monte Carlo} method", journal = j-IJQC, volume = "108", number = "13", pages = "2459--2466", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21667", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2008", } @Article{deAbreu:2008:DPI, author = "Heitor Avelino de Abreu and Luciana Guimar{\~a}es and H{\'e}lio Anderson Duarte", title = "{DFT}\slash {PCM} investigation of the {Mn(II)} chemical speciation in aqueous solution", journal = j-IJQC, volume = "108", number = "13", pages = "2467--2475", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21707", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jun 2008", } @Article{Carvalho:2008:DSR, author = "Edson F. V. Carvalho and Alessandra N. Barauna and Francisco B. C. Machado and Orlando Roberto-Neto", title = "{DFT} study for the reactions of {H} atoms with {CH$_3$OH} and {C$_2$H$_5$OH}", journal = j-IJQC, volume = "108", number = "13", pages = "2476--2485", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21657", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{DeAndrade:2008:ABS, author = "M. D. {De Andrade} and M. A. C. Nascimento and K. C. Mundim and A. M. C. Sobrinho and L. A. C. Malbouisson", title = "Atomic basis sets optimization using the generalized simulated annealing approach: {New} basis sets for the first row elements", journal = j-IJQC, volume = "108", number = "13", pages = "2486--2498", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21666", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2008", } @Article{Marcal:2008:EOP, author = "Nei Mar{\c{c}}al and Bernardo Laks", title = "The electronic and optical properties of oligo(trans-1,2-di(2-thienyl)-1,3-butadiene): {A} theoretical study", journal = j-IJQC, volume = "108", number = "13", pages = "2499--2506", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21816", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{deOliveiraNeto:2008:CLE, author = "Pedro Henrique {de Oliveira Neto} and Wiliam {Ferreira da Cunha} and Ricardo Gargano and Geraldo {Magela e Silva}", title = "Chain length effects on nonlinear excitation transitions in {\em trans\/}-polyacetylene", journal = j-IJQC, volume = "108", number = "13", pages = "2507--2511", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21649", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Ferrao:2008:ESC, author = "Luiz Fernando A. Ferr{\~a}o and Orlando Roberto-Neto and Francisco B. C. Machado", title = "Electronic structure of {CuX$^y$ (X $=$ B, C, N, O, F; y = $ 0, + 1, - 1$)}", journal = j-IJQC, volume = "108", number = "13", pages = "2512--2522", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21733", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Borges:2008:SEA, author = "E. Borges and G. G. Ferreira and J. P. Braga", title = "Structures and energies of {Ar$_n$H$_2$O $ (n = 1 {\rm - -}26)$} clusters using a nonrigid potential surface: {A} molecular dynamics simulation", journal = j-IJQC, volume = "108", number = "13", pages = "2523--2529", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21631", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{eSilva:2008:SSA, author = "T{\^a}nia B. e Silva and Mariano A. Pereira and Val{\'e}ria S. Malta and Edson S. Bento and Miguel A. San-Miguel and Roberta L. Ziolli and Jo{\~a}o B. L. Martins and Andre Sih and Carlton A. Taft", title = "Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites", journal = j-IJQC, volume = "108", number = "13", pages = "2530--2539", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21696", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 May 2008", } @Article{deOliveira:2008:MPC, author = "Heibbe C. B. de Oliveira and Cristiano S. Esteves and Ricardo Gargano and Marco A. {Chaer Do Nascimento} and Luiz A. C. Malbouisson and Kleber C. Mundim", title = "Molecular properties calculations using the q-integral method", journal = j-IJQC, volume = "108", number = "13", pages = "2540--2549", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21706", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{deAmorim:2008:TPT, author = "Mauro B. de Amorim", title = "Torsional profile of 2,2,2-trifluoroethanol: {A} theoretical analysis with basis set extrapolation", journal = j-IJQC, volume = "108", number = "13", pages = "2550--2556", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21804", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2008", } @Article{Furlan:2008:SFS, author = "Ana C. Furlan and Munir S. Skaf", title = "Solvation of 5-fluorouracil in supercritical {CO$_2$}", journal = j-IJQC, volume = "108", number = "13", pages = "2557--2563", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21676", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Brasil:2008:CST, author = "Davi S. B. Brasil and Cl{\'a}udio N. Alves and Giselle M. S. P. Guilhon and Adolfo H. Muller and Ricardo de S. Secco and Gabriel Peris and Rosa Llusar", title = "Crystal structure and theoretical study of {IR} and {$^1$H} and {$^{13}$C} {NMR} spectra of cordatin, a natural product with antiulcerogenic activity", journal = j-IJQC, volume = "108", number = "13", pages = "2564--2575", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21673", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{DaSilva:2008:MMI, author = "S. L. {Da Silva} and M. {Comar, Jr.} and K. M. T. Oliveira and J. S. Chaar and E. R. M. Bezerra and A. K. Calgarotto and P. A. Baldasso and C. L. Veber and J. A. F. P. Villar and A. R. M. Oliveira and S. Marangoni", title = "Molecular modeling of the inhibition of enzyme {PLA$_2$} from snake venom by dipyrone and 1-phenyl-3-methyl-5-pyrazolone", journal = j-IJQC, volume = "108", number = "13", pages = "2576--2585", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21656", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Cardenas-Jiron:2008:TEN, author = "Gloria I. C{\'a}rdenas-Jir{\'o}n and Cristhian Berr{\'\i}os", title = "Theoretical evidence of the {Ni(III)} participation in the chlorophenol oxidation on tetrasulphonated nickel phthalocyanine", journal = j-IJQC, volume = "108", number = "13", pages = "2586--2594", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21732", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jun 2008", } @Article{Sobrinho:2008:MOE, author = "A. M. C. Sobrinho and M. A. C. Nascimento and M. D. de Andrade and L. A. C. Malbouisson", title = "Molecular one-electron properties using the multireference {Hartree--Fock CI} method", journal = j-IJQC, volume = "108", number = "13", pages = "2595--2602", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21672", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Guizado:2008:CSS, author = "Teobaldo Cuya Guizado and Samuel da Rocha Pita and Sonia R. Wanderley Louro and Pedro Geraldo Pascutti", title = "Computational study of the solvation of protoporphyrin {IX} and its {Fe$^{2+}$} complex", journal = j-IJQC, volume = "108", number = "13", pages = "2603--2607", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21695", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jun 2008", } @Article{Pita:2008:SMD, author = "Samuel Silva da Rocha Pita and T{\'a}cio Vin{\'\i}cio Amorim Fernandes and Ernesto Raul Caffarena and Pedro Geraldo Pascutti", title = "Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing", journal = j-IJQC, volume = "108", number = "13", pages = "2608--2614", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21731", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Jun 2008", } @Article{Borges:2008:CCD, author = "Itamar {Borges, Jr.}", title = "Conformations and charge distributions of diazocyclopropanes", journal = j-IJQC, volume = "108", number = "13", pages = "2615--2622", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21671", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Jun 2008", } @Article{Lemes:2008:PEF, author = "N. H. T. Lemes and E. Borges and R. V. Sousa and J. P. Braga", title = "Potential energy function from differential cross-section data: {An} inverse quantum scattering theory approach", journal = j-IJQC, volume = "108", number = "13", pages = "2623--2627", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21701", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:22 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jun 2008", } @Article{Tchougreeff:2008:I, author = "Andrei L. Tchougr{\'e}eff", title = "Introduction", journal = j-IJQC, volume = "108", number = "14", pages = "2629--2629", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21881", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2008", } @Article{Vitkovskaya:2008:TSM, author = "Nadezhda M. Vitkovskaya and Elena Yu. Larionova and Vladimir B. Kobychev and Natalia V. Kaempf and Boris A. Trofimov", title = "A theoretical study of methanol vinylation reaction mechanism", journal = j-IJQC, volume = "108", number = "14", pages = "2630--2635", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21639", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Slanina:2008:CTI, author = "Zden{\v{e}}k Slanina and Filip Uhl{\'\i}k and Shyi-Long Lee and Ludwik Adamowicz and Shigeru Nagase", title = "Computations on three isomers of {La@C$_{74}$}", journal = j-IJQC, volume = "108", number = "14", pages = "2636--2640", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21648", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Irgibaeva:2008:SSP, author = "Irina Irgibaeva and Anuar Aldongarov and Nikolay Barashkov and Thomas Schmedake", title = "Study of spectral properties of bis(1,10-phenanthroline) silicon hexacoordinated complexes by density functional theory", journal = j-IJQC, volume = "108", number = "14", pages = "2641--2647", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21734", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Yuryeva:2008:DID, author = "Elmira I. Yuryeva", title = "{$ X_\alpha $-DVM} investigation of double water molecule interactions with active sites of $ \alpha $- and $ \beta $-subunits of hemoglobin", journal = j-IJQC, volume = "108", number = "14", pages = "2648--2656", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21624", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Abarenkov:2008:SSF, author = "I. V. Abarenkov and S. N. Zagoulaev", title = "Spin structure of the first order reduced density matrix and spin-polarized states", journal = j-IJQC, volume = "108", number = "14", pages = "2657--2665", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21694", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Yurenev:2008:SHA, author = "P. V. Yurenev and A. V. Scherbinin and V. I. Pupyshev", title = "Shifts of the hydrogen atom in a cylindrical cavity", journal = j-IJQC, volume = "108", number = "14", pages = "2666--2677", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21787", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Balakina:2008:QCS, author = "Marina Yu. Balakina and Olga D. Fominykh", title = "The quantum-chemical study of small clusters of organic chromophores: {Topological} analysis and nonlinear optical properties", journal = j-IJQC, volume = "108", number = "14", pages = "2678--2692", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21820", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Balashov:2008:LMC, author = "A. M. Balashov and A. Yu. Ermilov and A. V. Scherbinin", title = "Lithium mobility in complexes {Li[C$_n$]$_1$ $ (n = 5 {\rm - -}21)$}: {PES} analysis in different stationary points", journal = j-IJQC, volume = "108", number = "14", pages = "2693--2699", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21730", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Irgibaeva:2008:REA, author = "I. S. Irgibaeva and D. A. Birimzhanova and N. N. Barashkov", title = "Research of electronic absorption spectra of benzazols derivatives by ab initio calculations", journal = j-IJQC, volume = "108", number = "14", pages = "2700--2710", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21819", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Yurenev:2008:HIE, author = "P. V. Yurenev and A. V. Scherbinin and N. F. Stepanov", title = "Hybrid {Ab initio\slash EFP} approach for calculating d-d absorption spectrum of {hexaammineruthenium(II)} ion in aqueous solutions", journal = j-IJQC, volume = "108", number = "14", pages = "2711--2718", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21729", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Bokareva:2008:SDA, author = "Olga S. Bokareva and Vadim A. Bataev and Vladimir I. Pupyshev and Igor A. Godunov", title = "Structure and dynamics of acrolein in lowest excited $^{1, 3}$ (n, $ \pi $ *) electronic states: {The} quantum-chemical study", journal = j-IJQC, volume = "108", number = "14", pages = "2719--2731", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21803", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Solkan:2008:MSD, author = "V. N. Solkan and G. M. Zhidomirov", title = "{MP2} study on decomposition of nitrous oxide on the {Ga-ZSM-5}", journal = j-IJQC, volume = "108", number = "14", pages = "2732--2743", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21817", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Ohrn:2008:Ib, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "108", number = "15", pages = "2745--2745", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21889", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Chun:2008:TSP, author = "Paul W. Chun", title = "The thermal set point of water vapor and life in the condensed state", journal = j-IJQC, volume = "108", number = "15", pages = "2746--2755", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21778", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Pan:2008:NPF, author = "Xiao-Yin Pan and Viraht Sahni", title = "New perspectives on the fundamental theorem of density functional theory", journal = j-IJQC, volume = "108", number = "15", pages = "2756--2762", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21826", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Kimani:2008:CSW, author = "Peter Kimani and Preston Jones and Peter Winkler", title = "Correlation studies in weakly confining quantum dot potentials", journal = j-IJQC, volume = "108", number = "15", pages = "2763--2769", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21827", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Murray:2008:SHH, author = "Jane S. Murray and Pat Lane and Peter Politzer", title = "Simultaneous $ \sigma $-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles", journal = j-IJQC, volume = "108", number = "15", pages = "2770--2781", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21753", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Crecca:2008:UDB, author = "Christina R. Crecca and Adrian E. Roitberg", title = "Using distances between $ \alpha $-carbons to predict protein structure", journal = j-IJQC, volume = "108", number = "15", pages = "2782--2792", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21769", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Crecca:2008:URA, author = "Christina Crecca and Adrian E. Roitberg", title = "Using the {Rosetta} algorithm and selected inter-residue distances to predict protein structure", journal = j-IJQC, volume = "108", number = "15", pages = "2793--2802", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21768", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Atodiresei:2008:IMN, author = "N. Atodiresei and V. Caciuc and H. H{\"o}lscher and S. Bl{\"u}gel", title = "Ab initio modeling of noncontact atomic force microscopy imaging of benzene on {Cu(110)} surface", journal = j-IJQC, volume = "108", number = "15", pages = "2803--2812", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21793", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Alexander:2008:EQO, author = "S. A. Alexander and R. L. Coldwell", title = "Electric quadrupole oscillator strengths of helium", journal = j-IJQC, volume = "108", number = "15", pages = "2813--2818", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21805", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Squire:2008:PPI, author = "Richard H. Squire and Norman H. March", title = "Preformed pair induced quantum phase transition in fulleride superconductivity", journal = j-IJQC, volume = "108", number = "15", pages = "2819--2836", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21799", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2008", } @Article{Weiner:2008:SSE, author = "B. Weiner", title = "Some simple explicit examples of correlated one-electron theory and density matrix functionals", journal = j-IJQC, volume = "108", number = "15", pages = "2837--2848", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21842", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Seybold:2008:APK, author = "Paul G. Seybold", title = "Analysis of the {pK$_a$ s} of aliphatic amines using quantum chemical descriptors", journal = j-IJQC, volume = "108", number = "15", pages = "2849--2855", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21809", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Onishi:2008:HDS, author = "Taku Onishi", title = "The hybrid-{DFT} study on bandgap estimation for the perovskite-type titanium oxide of {SrTiO$_3$}", journal = j-IJQC, volume = "108", number = "15", pages = "2856--2861", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21869", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Dolgounitcheva:2008:VSR, author = "O. Dolgounitcheva and R. Flores-Moreno and V. G. Zakrzewski and J. V. Ortiz", title = "Virtual space reduction in quasi-particle electron propagator calculations: {Applications} to polycyclic aromatic hydrocarbons", journal = j-IJQC, volume = "108", number = "15", pages = "2862--2869", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21821", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Purqon:2008:SPS, author = "Acep Purqon and Hidemi Nagao and Kiyoshi Nishikawa", title = "Synchronization patterns in spaghetti-like nanoclusters", journal = j-IJQC, volume = "108", number = "15", pages = "2870--2880", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21844", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Kitagawa:2008:TSE, author = "Y. Kitagawa and M. Shoji and T. Saito and Y. Nakanishi and K. Koizumi and T. Kawakami and M. Okumura and K. Yamaguchi", title = "Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on {4Fe-4S} clusters", journal = j-IJQC, volume = "108", number = "15", pages = "2881--2887", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21843", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Okumura:2008:DSH, author = "Mitsutaka Okumura and Masahiro Kinoshita and Hirotaka Yabushita and Yasutaka Kitagawa and Takashi Kawakami and Kizashi Yamaguchi", title = "{DFT} study for the heterojunction effect in the precious metal clusters", journal = j-IJQC, volume = "108", number = "15", pages = "2888--2895", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21841", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2008", } @Article{Jayasekera:2008:EPB, author = "Thushari Jayasekera and Pavan K. Pillalamarri and J. W. Mintmire and V. Meunier", title = "Effect of phase-breaking events on electron transport in mesoscopic and nanodevices", journal = j-IJQC, volume = "108", number = "15", pages = "2896--2905", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21834", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Pena:2008:PDM, author = "J. J. Pe{\~n}a and G. Ovando and J. Morales and J. Garc{\'I}a-Ravelo and C. Pacheco-Garc{\'\i}a", title = "Position-dependent mass {Schr{\"o}dinger} equations allowing harmonic oscillator {(HO)} eigenvalues", journal = j-IJQC, volume = "108", number = "15", pages = "2906--2913", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21879", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Compaan:2008:CDH, author = "Katherine Compaan and Robert Vergenz and Paul {Von Rague Schleyer} and Isis Arreguin", title = "Carbon-donated hydrogen bonding: {Electrostatics}, frequency shifts, directionality, and bifurcation", journal = j-IJQC, volume = "108", number = "15", pages = "2914--2923", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21811", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Jul 2008", } @Article{Tanaka:2008:DMD, author = "Genzo Tanaka and Charles Weatherford", title = "Decomposition mechanisms of dinitrotoluene", journal = j-IJQC, volume = "108", number = "15", pages = "2924--2934", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21849", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Sugimori:2008:DSI, author = "K. Sugimori and H. Kawabe and H. Nagao and K. Nishikawa", title = "A {DFT} study of infrared spectrum of sphingomyelin lipid molecule with calcium cation", journal = j-IJQC, volume = "108", number = "15", pages = "2935--2942", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21858", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Jayasekera:2008:FPS, author = "Thushari Jayasekera and B. A. Landis and J. W. Mintmire", title = "First-principles simulations of chiral double-wall carbon nanotubes", journal = j-IJQC, volume = "108", number = "15", pages = "2943--2949", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21888", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Shoji:2008:TCBb, author = "Mitsuo Shoji and Hiroshi Isobe and Toru Saito and Yasutaka Kitagawa and Shusuke Yamanaka and Takashi Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Theory of chemical bonds in metalloenzymes {XI}: {Full} geometry optimization and vibration analysis of porphyrin iron-oxo species", journal = j-IJQC, volume = "108", number = "15", pages = "2950--2965", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21868", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Nishihara:2008:RBS, author = "S. Nishihara and S. Yamanaka and T. Ukai and K. Nakata and K. Kusakabe and Y. Yonezawa and H. Nakamura and T. Takada and K. Yamaguchi", title = "Resonating broken symmetry {CI} approach for ion-radical systems: {Comparison} with {UHF}, {hybrid-DFT}, and {CASSCF-DFT}", journal = j-IJQC, volume = "108", number = "15", pages = "2966--2977", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21891", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2008", } @Article{Huix-Rotllant:2008:COS, author = "Miquel Huix-Rotllant and Ajanta Deka and Alexei V. Matveev and Sergey I. Bosko and Lyudmila V. Moskaleva and Notker R{\"o}sch", title = "Characterization of optical spectra of interacting systems: {Application} to oxide-supported metal clusters", journal = j-IJQC, volume = "108", number = "15", pages = "2978--2990", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21853", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Isobe:2008:EHF, author = "Hiroshi Isobe and Satomichi Nishihara and Mitsuo Shoji and Shusuke Yamanaka and Jiro Shimada and Masayuki Hagiwara and Kizashi Yamaguchi", title = "Extended {Hartree--Fock} theory of chemical reactions. {VIII}. {Hydroxylation} reactions by {P450}", journal = j-IJQC, volume = "108", number = "15", pages = "2991--3009", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21874", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Albert:2008:SXC, author = "Victor V. Albert and John R. Sabin and Frank E. Harris", title = "Simulations of {Xe@C$_{60}$} collisions with graphitic films", journal = j-IJQC, volume = "108", number = "15", pages = "3010--3015", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21836", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Yamaguchi:2008:BHM, author = "K. Yamaguchi and S. Yamanaka and H. Isobe and M. Hagihara and D. Yamaki and M. Nishihara and Y. Kitagawa and T. Kawakami and M. Okumura", title = "{N}-bands {Hubbard} models. {IV}. {Comparisons} of electron- or hole-doped quaternary oxypictides {LaOMPn} superconductors with cuprates", journal = j-IJQC, volume = "108", number = "15", pages = "3016--3041", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21840", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Pinchon:2008:NEL, author = "Didier Pinchon and Philip E. Hoggan and Frank E. Harris", title = "A new expansion of the leaky aquifer function", journal = j-IJQC, volume = "108", number = "15", pages = "3042--3046", month = "????", year = "2008", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21448; https://doi.org/10.1002/qua.21835", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", MRclass = "86A05 80A20 33C10 82B80", bibdate = "Sat Oct 1 14:02:23 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/elefunt.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", ZMnumber = "Zbl 1189.86005", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Leszczynski:2009:P, author = "Jerzy Leszczynski", title = "Preface", journal = j-IJQC, volume = "109", number = "1", pages = "1--2", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21921", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Politzer:2009:CEE, author = "Peter Politzer and Jane S. Murray", title = "Computed effects of electric fields upon the {C\bond{}NO$_2$} and {N\bond{}NO$_2$} bonds of nitromethane and dimethylnitramine", journal = j-IJQC, volume = "109", number = "1", pages = "3--7", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21663", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Podolyan:2009:MVT, author = "Yevgeniy Podolyan and Jerzy Leszczynski", title = "{MaSK}: {A} visualization tool for teaching and research in computational chemistry", journal = j-IJQC, volume = "109", number = "1", pages = "8--16", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21662", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2008", } @Article{Paukku:2009:SHA, author = "Yuliya Paukku and Bakhtiyor Rasulev and Vladimir Syrov and Zainab Khushbaktova and Jerzy Leszczynski", title = "Structure-hepatoprotective activity relationship study of sesquiterpene lactones: {A QSAR} analysis", journal = j-IJQC, volume = "109", number = "1", pages = "17--27", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21647", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2008", } @Article{Kochikov:2009:NAC, author = "I. V. Kochikov and G. M. Kuramshina and A. V. Stepanova", title = "New approach for the correction of {Ab} initio molecular force fields in cartesian coordinates", journal = j-IJQC, volume = "109", number = "1", pages = "28--33", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21728", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Pratt:2009:CSS, author = "Lawrence M. Pratt and Darrel Jones and Andrea Sease and Donta Busch and Emmanuel Faluade and Son C. Nguyen and Bui T. Thanh", title = "Calculation of the solvation state of organolithium compounds: {Effects} of basis sets and electron correlation methods", journal = j-IJQC, volume = "109", number = "1", pages = "34--42", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21772", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2008", } @Article{Fayton:2009:PES, author = "Floyd A. {Fayton, Jr.} and Ainsley A. Gibson and John A. W. Harkless", title = "Prediction of excited state energies for molecular nitrogen using quantum {Monte Carlo} methods", journal = j-IJQC, volume = "109", number = "1", pages = "43--49", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21765", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Lopes:2009:RSQ, author = "Pedro E. M. Lopes and Eugene Demchuk and Alexander D. {Mackerell, Jr.}", title = "Reconstruction of the (011) surface on $ \alpha $-quartz: {A} semiclassical {Ab} initio molecular dynamics study", journal = j-IJQC, volume = "109", number = "1", pages = "50--64", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21726", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Sygula:2009:SCC, author = "Andrzej Sygula and Svein Saeb{\o}", title = "$ \pi $-$ \pi $ {Stacking} of curved carbon networks: {The} corannulene dimer", journal = j-IJQC, volume = "109", number = "1", pages = "65--72", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21794", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Cui:2009:ISD, author = "Jun Cui and Keith Battle and Andrzej Wierzbicki and Jeffry D. Madura", title = "Investigations of structure and dynamics of water solvation of the type {I} antifreeze protein", journal = j-IJQC, volume = "109", number = "1", pages = "73--80", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21857", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Huang:2009:CMI, author = "Ming-Ju Huang and Zhe Quan and Yi-Ming Liu", title = "Computational modeling of inclusion complexes of $ \beta $-cyclodextrin with enantiomers of salsolinol, {$N$}-methyl-salsolinol, and 1-benzyl-tetrahydroisoquinoline", journal = j-IJQC, volume = "109", number = "1", pages = "81--90", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21852", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{ElSohly:2009:CPC, author = "Adel M. ElSohly and Gregory S. Tschumper", title = "Comparison of polarization consistent and correlation consistent basis sets for noncovalent interactions", journal = j-IJQC, volume = "109", number = "1", pages = "91--96", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21876", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Sumpter:2009:TES, author = "Bobby G. Sumpter and Jingsong Huang and Vincent Meunier and Jose M. Romo-Herrera and Eduardo Cruz-Silva and Humberto Terrones and Mauricio Terrones", title = "A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants", journal = j-IJQC, volume = "109", number = "1", pages = "97--118", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21893", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Sep 2008", } @Article{Holmes:2009:TSI, author = "Tiffani M. Holmes and Jacek Doskocz and Terrance Wright and Glake A. Hill", title = "Theoretical study of interactions between cysteine and perfluoropropanoic acid in gas and aqueous phase", journal = j-IJQC, volume = "109", number = "1", pages = "119--123", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21892", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2008", } @Article{Randazzo:2009:DSM, author = "J. M. Randazzo and A. L. Frapiccini and F. D. Colavecchia and G. Gasaneo", title = "Discrete sets of many-body {Sturmians}", journal = j-IJQC, volume = "109", number = "2", pages = "125--134", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21686", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Pinchon:2009:GAE, author = "Didier Pinchon and Philip E. Hoggan", title = "{Gaussian} approximation of exponential type orbitals based on {$B$} functions", journal = j-IJQC, volume = "109", number = "2", pages = "135--144", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21705", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 May 2008", } @Article{Zhang:2009:TCT, author = "Tian-Yi Zhang and Neng-Wu Zheng and Dong-Xia Ma", title = "Theoretical calculations of transition probabilities and oscillator strengths for {Ti III} and {Ti IV}", journal = j-IJQC, volume = "109", number = "2", pages = "145--159", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21773", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Firouzi:2009:CEI, author = "Rohoullah Firouzi and Mansour Zahedi", title = "Conclusive evidence on the insensitivity of additive rules to the combinational details of exchange and correlation functional in hybrid {DFT} methods", journal = j-IJQC, volume = "109", number = "2", pages = "160--170", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21714", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Jul 2008", } @Article{Kuganathan:2009:LIC, author = "Navaratnarajah Kuganathan and Jennifer C. Green", title = "{$1$D} lead iodide crystals encapsulated within single walled carbon nanotubes", journal = j-IJQC, volume = "109", number = "2", pages = "171--175", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21764", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Guseinov:2009:UNS, author = "I. I. Guseinov and M. Ert{\"u}rk", title = "Use of noninteger n-{Slater} type orbitals in combined {Hartree--Fock--Roothaan} theory for calculation of isoelectronic series of atoms {Be} to {Ne}", journal = j-IJQC, volume = "109", number = "2", pages = "176--184", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21760", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Singh:2009:CQS, author = "R. K. Singh and A. K. R. Khan and V. K. Sahu and P. P. Singh", title = "Comparative {QSTR} study of a series of alcohol derivatives against {Tetrahymena} pyriformis", journal = j-IJQC, volume = "109", number = "2", pages = "185--195", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21790", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Tsyshevsky:2009:MEP, author = "Roman V. Tsyshevsky and Guzel G. Garifzianova and Alexander G. Shamov and Grigorii M. Khrapkovskii", title = "Methane elimination from n-pentane", journal = j-IJQC, volume = "109", number = "2", pages = "196--201", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21786", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Shi:2009:ISP, author = "De-Heng Shi and Ben-Hai Yu and Jin-Ping Zhang and Yu-Fang Liu and Zheng-He Zhu", title = "Investigations on spectroscopic properties of {ND(X\,$^3 \Sigma^-$)} radical using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions", journal = j-IJQC, volume = "109", number = "2", pages = "202--209", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21802", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Herman:2009:DMP, author = "Mark S. Herman and George A. Hagedorn", title = "Does {M{\o}ller--Plesset} perturbation theory converge? {A} look at two-electron systems", journal = j-IJQC, volume = "109", number = "2", pages = "210--225", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21763", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Guohua:2009:TSS, author = "Zhang Guohua and Zhao Yongfang and Hao Fengyou and Zhang Pingxia and Song Xiudan", title = "Theoretical study on structures and stabilities of {N$_4$X (X $=$ O, S, Se, Te)} series", journal = j-IJQC, volume = "109", number = "2", pages = "226--235", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21796", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Korek:2009:TES, author = "M. Korek and S. Kontar and F. Taher-Mansour and A. R. Allouche", title = "Theoretical electronic structure of the molecule {ScI}", journal = j-IJQC, volume = "109", number = "2", pages = "236--242", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21779", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Monaco:2009:ASO, author = "Guglielmo Monaco and Riccardo Zanasi", title = "On the analysis of some orbital contributions to the current density in circulenes", journal = j-IJQC, volume = "109", number = "2", pages = "243--249", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21727", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Malaspina:2009:IAM, author = "Thaciana Malaspina and Luciano T. Costa and Eudes E. Fileti", title = "Ab initio analysis of monomers and dimers of trialkylphosphine oxides: {Structural} and thermodynamic stability", journal = j-IJQC, volume = "109", number = "2", pages = "250--258", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21754", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Quinet:2009:PCW, author = "O. Quinet and E. Deumens and Y. {\"O}hrn", title = "Proton collisions with the water dimer at {keV} energies", journal = j-IJQC, volume = "109", number = "2", pages = "259--265", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21771", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "1 Aug 2008", } @Article{Yang:2009:TSSa, author = "Yong Yang", title = "Theoretical study of the {SH\dottedbond{}O} blue-shifted hydrogen bond", journal = j-IJQC, volume = "109", number = "2", pages = "266--274", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21691", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Aug 2008", } @Article{Ruangpornvisuti:2009:DST, author = "Vithaya Ruangpornvisuti", title = "A {DFT} study of transformation of nitrosothiol isomers and their decomposition to nitric oxide in gas phase", journal = j-IJQC, volume = "109", number = "2", pages = "275--284", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21808", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Campos:2009:BSC, author = "C. T. Campos and F. E. Jorge", title = "Basis set convergence of electric properties in {HF} and {DFT} calculations of nucleic acid bases", journal = j-IJQC, volume = "109", number = "2", pages = "285--293", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21792", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Aug 2008", } @Article{Sadlej-Sosnowska:2009:TED, author = "Nina Sadlej-Sosnowska", title = "Transfer of electron density as a result of hydrogen bond formation", journal = j-IJQC, volume = "109", number = "2", pages = "294--300", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21781", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Shainyan:2009:PSI, author = "Bagrat A. Shainyan and Natalia F. Lazareva", title = "{PO $ \rightarrow $ Si} intramolecular coordination in the derivatives of 1,4-phosphasilacyclohexane 1-oxides", journal = j-IJQC, volume = "109", number = "2", pages = "301--307", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21788", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jul 2008", } @Article{Bai:2009:CSS, author = "Fu-Quan Bai and Xin Zhou and Tao Liu and Guang-Jin Zhao and Jian-Po Zhang and Hong-Xing Zhang", title = "Computational studies on the spectroscopic properties of the 2-pyridylpyrazolate-based {platinum(II)} complexes with modified pyrazolate fragment", journal = j-IJQC, volume = "109", number = "2", pages = "308--319", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21791", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Yang:2009:PTC, author = "Gang Yang and Xiaomin Wu and Yuangang Zu and Chengbu Liu and Yujie Fu and Lijun Zhou", title = "Proton transfer at the carboxylic sites of amino acids: {A} single water molecule catalyzed process", journal = j-IJQC, volume = "109", number = "2", pages = "320--327", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21797", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Avci:2009:TAV, author = "Davut Avci and Yusuf Atalay", title = "Theoretical analysis of vibrational spectra and scaling-factor of 2-aryl-1,3,4-oxadiazole derivatives", journal = j-IJQC, volume = "109", number = "2", pages = "328--341", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21789", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Jia:2009:TSM, author = "Zhongfeng Jia and Shengyu Feng and Enfeng Song and Wenyan Sun and Lixiao Cong", title = "Theoretical study on the mechanism for the thermal rearrangement reactions of 2-silylethyl acetate {H$_3$SiCH$_2$CH$_2$OCOCH$_3$}", journal = j-IJQC, volume = "109", number = "2", pages = "342--348", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21801", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Chen:2009:SDS, author = "Liang Chen and Can Xu and Xiaofang Zhang and Chuan Cheng and Tao Zhou", title = "Size dependent structural and electronic properties of {MgO} nanotube clusters", journal = j-IJQC, volume = "109", number = "2", pages = "349--356", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21762", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Bauschlicher:2009:CBE, author = "Charles W. {Bauschlicher, Jr.}", title = "Convergence of the binding energy of oxygen on {Cu(100)}: {A} cautionary tale for computational chemists using periodic bound conditions", journal = j-IJQC, volume = "109", number = "2", pages = "357--361", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21761", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Aug 2008", } @Article{Zhou:2009:TSR, author = "Hongwei Zhou and Zhiqiang Zhang and Hon-Yeung Cheung", title = "Theoretical study on the reactive sites and intramolecular interactions in taxol and its four analogues", journal = j-IJQC, volume = "109", number = "2", pages = "362--372", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21712", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Hansen:2009:MET, author = "M. B. Hansen and H. J. A. Jensen and F. Jensen", title = "Modeling enzymatic transition states by force field methods", journal = j-IJQC, volume = "109", number = "2", pages = "373--383", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21782", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Aug 2008", } @Article{Frolov:2009:EEF, author = "Alexei M. Frolov and Vedene H. {Smith, Jr.}", title = "Erratum: {Exact} finite series for the few-body auxiliary functions", journal = j-IJQC, volume = "109", number = "2", pages = "384--384", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21897", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:44 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Frolov:1997:EFS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2008", } @Article{Alexander:2009:VMW, author = "S. A. Alexander and R. L. Coldwell", title = "Visualizing molecular wavefunctions using {Monte Carlo} methods", journal = j-IJQC, volume = "109", number = "3", pages = "385--400", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21774", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Tokmachev:2009:EGH, author = "A. M. Tokmachev and M. A. Robb", title = "Efficient generation of {Heisenberg Hamiltonian} matrices for {VB} calculations of potential energy surfaces", journal = j-IJQC, volume = "109", number = "3", pages = "401--413", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21815", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2008", } @Article{Shilyaeva:2009:RRB, author = "Ksenia Shilyaeva and Nils Elander and Evgeny Yarevsky", title = "The role of resonances in building cross sections: {The Mittag-Leffler} expansion in a two-channel scattering", journal = j-IJQC, volume = "109", number = "3", pages = "414--424", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21807", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Nalewajski:2009:CBD, author = "Roman F. Nalewajski", title = "Chemical bond descriptors from molecular information channels in orbital resolution", journal = j-IJQC, volume = "109", number = "3", pages = "425--440", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21837", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2008", } @Article{Kong:2009:CBF, author = "Liguo Kong", title = "Connection between a few {Jeziorski-Monkhorst} ansatz-based methods", journal = j-IJQC, volume = "109", number = "3", pages = "441--447", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21822", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Long:2009:DSH, author = "Qingping Long and Hongbing Ji and Shushen Lv", title = "{DFT} study on the hydrogen bonds of phenol--cyclohexanone and {phenol--H$_2$O$_2$} in the {Baeyer--Villiger} oxidation", journal = j-IJQC, volume = "109", number = "3", pages = "448--458", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21848", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2008", } @Article{Elander:2009:CQN, author = "Nils Elander and Sergey B. Levin and Evgeny Yarevsky", title = "Convergence and quantum number assignment studies of rovibrational eigenstates in a model of predissociating {NeICl} {van der Waals} complex", journal = j-IJQC, volume = "109", number = "3", pages = "459--468", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21829", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2008", } @Article{Mondal:2009:SSC, author = "Bhaskar Mondal and Narayan C. Bera and Abhijit K. Das", title = "Stability, spectroscopic constants, and dissociation of {CO$^{2+}$}: {A} theoretical study", journal = j-IJQC, volume = "109", number = "3", pages = "469--476", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21847", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Mendizabal:2009:TSE, author = "Fernando Mendizabal and Darwin Burgos and Claudio Olea-Azar", title = "Theoretical study of electronic spectra of {[Pt$_3$ ($ \mu $-CO)$_3$ (CO)$_3$]} $ (n = 3 {\rm - -}5)$ complexes", journal = j-IJQC, volume = "109", number = "3", pages = "477--482", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21833", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Issaoui:2009:AET, author = "Noureddine Issaoui and Najeh Rekik and Brahim Oujia and Marek J. W{\'o}jcik", title = "Anharmonic effects on theoretical {IR} line shapes of medium strong {H(D)} bonds", journal = j-IJQC, volume = "109", number = "3", pages = "483--499", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21839", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Sep 2008", } @Article{Minaev:2009:QCS, author = "Boris F. Minaev and Valentina A. Minaeva and Yurij V. Evtuhov", title = "Quantum-chemical study of the singlet oxygen emission", journal = j-IJQC, volume = "109", number = "3", pages = "500--515", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21783", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Li:2009:CMS, author = "Yumin Li", title = "{CCSD}({T}) and {MRCI} studies on the ground and excited states of {BrOClO} and {ClOBrO}", journal = j-IJQC, volume = "109", number = "3", pages = "516--525", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21770", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Aug 2008", } @Article{Fang:2009:DFS, author = "Hua Fang and Shu-Guang Wang and Xiao-Gang Zhang", title = "Density functional study of aurophilic interaction in {Cl(AuPH$_3$)} and in its dimerization", journal = j-IJQC, volume = "109", number = "3", pages = "526--533", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21810", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Politzer:2009:CDE, author = "Peter Politzer and Jane S. Murray and Pat Lane", title = "Computational determination of effects of electric fields upon ``trigger linkages'' of prototypical energetic molecules", journal = j-IJQC, volume = "109", number = "3", pages = "534--539", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21800", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Kuchitsu:2009:EMI, author = "T. Kuchitsu and J. Okuda and M. Tachikawa", title = "Evaluation of molecular integral of {Cartesian Gaussian} type basis function with complex-valued center coordinates and exponent via the {McMurchie--Davidson} recursion formula, and its application to electron dynamics", journal = j-IJQC, volume = "109", number = "3", pages = "540--548", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21813", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Grein:2009:GLL, author = "Friedrich Grein", title = "Ground and low-lying excited {C$_{2v}$} states of {FeO$_2$} --- {A} challenge to computational methods", journal = j-IJQC, volume = "109", number = "3", pages = "549--558", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21855", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Kaur:2009:SEH, author = "Damanjit Kaur and Rupinder Preet Kaur and Ruchi Kohli", title = "Substituent effect on {N H} bond dissociation enthalpies of amines and amides: {A} theoretical study", journal = j-IJQC, volume = "109", number = "3", pages = "559--568", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21824", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Bokarev:2009:MPT, author = "Sergey I. Bokarev and Evgeny K. Dolgov and Vadim A. Bataev and Igor A. Godunov", title = "Molecular parameters of tetraatomic carbonyls {X$_2$CO} and {XYCO (X, Y $=$ H, F, Cl)} in the ground and lowest excited electronic states, part 1: {A} test of ab initio methods", journal = j-IJQC, volume = "109", number = "3", pages = "569--585", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21838", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Antolin:2009:CAI, author = "J. Antol{\'\i}n and J. C. Angulo", title = "Complexity analysis of ionization processes and isoelectronic series", journal = j-IJQC, volume = "109", number = "3", pages = "586--593", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21832", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Campos:2009:TEI, author = "Renan Borsoi Campos and Fernando Wypych and Harley Paiva Martins Filho", title = "Theoretical estimates of the {IR} spectrum of water intercalated into kaolinite", journal = j-IJQC, volume = "109", number = "3", pages = "594--604", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21823", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Li:2009:NMG, author = "Qingzhong Li and Hongjie Zhu and Xiulin An and Baoan Gong and Jianbo Cheng", title = "Nonadditivity of methyl group in single-electron hydrogen bond of methyl radical-water complex", journal = j-IJQC, volume = "109", number = "3", pages = "605--611", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21812", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Bende:2009:SMB, author = "Attila Bende and Ferenc Bog{\'a}r and J{\'a}nos Ladik", title = "A simple model for the band structure and {D.C.} conductivity of an infinite {CO\dottedbond{}HN} chain perpendicular to the protein backbone", journal = j-IJQC, volume = "109", number = "3", pages = "612--617", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21846", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Sep 2008", } @Article{Holt:2009:CCC, author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m and Bj{\"o}rn O. Roos", title = "The charge capacitance of the chemical bond: {Application} to bonds containing metals", journal = j-IJQC, volume = "109", number = "3", pages = "618--628", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21828", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 Sep 2008", } @Article{Ebrahimi:2009:DES, author = "Ali Ebrahimi and Mostafa Habibi and Nahid Hesabi", title = "Development of eclipsed and staggered forms in some hydrogen bonded complexes", journal = j-IJQC, volume = "109", number = "3", pages = "629--638", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21850", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Chibotaru:2009:BR, author = "Liviu F. Chibotaru and Arnout Ceulemans", title = "Book review", journal = j-IJQC, volume = "109", number = "3", pages = "639--640", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21825", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Sep 2008", } @Article{Chen:2009:HPT, author = "Jianfu Chen and Shoujun Xu and Heping Zhang", title = "Hosoya polynomials of {TUC$_4$C$_8$ (R)} nanotubes", journal = j-IJQC, volume = "109", number = "4", pages = "641--649", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21873", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2008", } @Article{Sarkar:2009:RAF, author = "Biplab Sarkar and Satrajit Adhikari", title = "A rigorous approach to the formulation of extended {Born--Oppenheimer} equation for a three-state system", journal = j-IJQC, volume = "109", number = "4", pages = "650--667", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21870", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2008", } @Article{Jia:2009:RCR, author = "Gui-Xiao Jia and Jun-Qian Li and Lin-Gang Chen and Yi Li and Kai-Ning Ding and Yong-Fan Zhang", title = "A reasonable criterion of reactivities at the defective region of single-walled carbon nanotubes", journal = j-IJQC, volume = "109", number = "4", pages = "668--678", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21859", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Zhang:2009:DSR, author = "Jinsheng Zhang and Wei Shen and Ruiqiu Liu and Youqing Yu and Hailing Wu and Ming Li", title = "{DFT} study on {Ru$^{II}$}-catalyzed cyclization of terminal alkynals to cycloalkenes", journal = j-IJQC, volume = "109", number = "4", pages = "679--687", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21861", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2008", } @Article{Montgomery:2009:EDD, author = "H. E. {Montgomery, Jr.} and K. D. Sen", title = "Electron density and its derivatives at the nucleus for spherically confined hydrogen atom", journal = j-IJQC, volume = "109", number = "4", pages = "688--692", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21867", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Ding:2009:ISS, author = "Yuqi Ding and Peng Gao and Lichao Qin and Qiwen Teng", title = "Investigation on stabilities and spectroscopy of {C$_{80}$O$_2$} based on {C$_{80}$ (D$_{5d}$)} using density functional theory", journal = j-IJQC, volume = "109", number = "4", pages = "693--700", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21885", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Dong:2009:NQR, author = "Shi-Hai Dong", title = "A new quantization rule to the energy spectra for modified hyperbolic-type potentials", journal = j-IJQC, volume = "109", number = "4", pages = "701--707", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21862", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2008", } @Article{Boman:2009:CCR, author = "Linus Boman and Henrik Koch", title = "Coupled cluster response theory in parameter subspaces", journal = j-IJQC, volume = "109", number = "4", pages = "708--716", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21898", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Fernandez:2009:RRV, author = "Francisco M. Fern{\'a}ndez", title = "{Rayleigh--Ritz} variation method and connected-moments polynomial approach", journal = j-IJQC, volume = "109", number = "4", pages = "717--719", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21854", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Zhang:2009:FPS, author = "Hong Zhang and Lian-Jun Xu and Fu-Chun Zhang and Xin-Lu Cheng and Guang-Wen An", title = "First principles study on the structure and electronic properties of 2-nitrimino-1-nitroimidazolidine", journal = j-IJQC, volume = "109", number = "4", pages = "720--725", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21866", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Nasertayoob:2009:RFQ, author = "Payam Nasertayoob and Shant Shahbazian", title = "Revisiting the foundations of the quantum theory of atoms in molecules: {Toward} a rigorous definition of topological atoms", journal = j-IJQC, volume = "109", number = "4", pages = "726--732", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21864", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Putz:2009:EQO, author = "Mihai V. Putz", title = "Electronegativity: {Quantum} observable", journal = j-IJQC, volume = "109", number = "4", pages = "733--738", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21957", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2008", } @Article{Martins:2009:TIC, author = "Jo{\~a}o B. L. Martins and Jussara A. Dur{\~a}es and Maria J. A. Sales and Alessandra F. A. Vilela and Geraldo {Magela e Silva} and Ricardo Gargano", title = "Theoretical investigation of carotenoid ultraviolet spectra", journal = j-IJQC, volume = "109", number = "4", pages = "739--745", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21845", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Jiang:2009:MDS, author = "Yan-Ke Jiang and Jian-Wei Zou and Yu-Qian Wu and Na Zhang and Qing-Sen Yu and Yong-Jun Jiang", title = "Molecular dynamics simulation on {HP1} protein binding by histone {H3} tail methylation and phosphorylation", journal = j-IJQC, volume = "109", number = "4", pages = "746--755", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21872", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Oct 2008", } @Article{Li:2009:RSC, author = "Jiaye Li and Jinping Wu and Chenggang Zhou and Bo Han and Xinjian Lei and Roy Gordon and Hansong Cheng", title = "On the relative stability of cobalt- and nickel-based amidinate complexes against $ \beta $-migration", journal = j-IJQC, volume = "109", number = "4", pages = "756--763", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21880", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Shankar:2009:CIP, author = "R. Shankar and K. Senthilkumar and P. Kolandaivel", title = "Calculation of ionization potential and chemical hardness: {A} comparative study of different methods", journal = j-IJQC, volume = "109", number = "4", pages = "764--771", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21883", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Denis:2009:TIS, author = "Pablo A. Denis", title = "Theoretical investigation of the stability, electronic and magnetic properties of thiolated single-wall carbon nanotubes", journal = j-IJQC, volume = "109", number = "4", pages = "772--781", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21886", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2008", } @Article{Li:2009:SAN, author = "Yun Li and Hongqi Ai and Zhongnan Qi and Wei He and Liang Zhang", title = "Stability analysis of the neutral noble gas molecules {FNgX} and their anions {FNgX$^-$ (Ng $=$ He, Ar, Kr; X $=$ O, S)}", journal = j-IJQC, volume = "109", number = "4", pages = "782--789", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21895", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Ley-Koo:2009:CGF, author = "Eugenio Ley-Koo and Araceli G{\'o}ngora", title = "Common generating function for three-dimensional hydrogen atom complete wave functions", journal = j-IJQC, volume = "109", number = "4", pages = "790--800", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21851", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Pang:2009:TSR, author = "Jing-Lin Pang and Hong-Bin Xie and Shao-Wen Zhang and Yi-Hong Ding and Ao-Qing Tang", title = "Theoretical study on reaction mechanism of isocyanate radical {NCO} with ethene", journal = j-IJQC, volume = "109", number = "4", pages = "801--810", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21877", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "15 Oct 2008", } @Article{Peng:2009:TSI, author = "Ke Peng and Wen Yang and Weiqun Zhou", title = "Theoretical study on interactions between thiourea {S}-monoxide and water", journal = j-IJQC, volume = "109", number = "4", pages = "811--818", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21884", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Jia:2009:PSS, author = "Cangzhi Jia and Tian Liu and Xiangde Zhang and Shijun Yan", title = "Protein secondary structure class assignment on the basis of a new graphic representation", journal = j-IJQC, volume = "109", number = "4", pages = "819--825", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21865", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Bakalova:2009:DSS, author = "Adriana Bakalova and Hristo Varbanov and Stancho Stanchev and Darvin Ivanov and Frank Jensen", title = "{DFT} study of the structure and spectral behavior of new {pt(II)} complexes with 5-methyl-5(4-pyridyl)hydantoin", journal = j-IJQC, volume = "109", number = "4", pages = "826--836", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21890", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Springborg:2009:EC, author = "Michael Springborg and Yi Dong", title = "Elemental chains", journal = j-IJQC, volume = "109", number = "4", pages = "837--848", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21900", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Matos:2009:SES, author = "Maria Matos and Joice Terra and D. E. Ellis", title = "Semiempirical electronic structure calculation on {Ca} and {Pb} apatites", journal = j-IJQC, volume = "109", number = "4", pages = "849--860", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21887", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Jiang:2009:SSH, author = "Zhen-Yi Jiang and Yu-Qing Hou and Kuo-Hsing Lee and San-Yan Chu", title = "Structure and stability of high-spin {Au$_n$} $ (n = 2 {\rm - -}8)$ clusters", journal = j-IJQC, volume = "109", number = "4", pages = "861--869", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21856", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{An:2009:SEM, author = "Xiulin An and Qingzhong Li", title = "Strong effect of methyl group on the strength of ionic hydrogen bond between {C$_2$H$_2$} and {H$_3$O$^+$}", journal = j-IJQC, volume = "109", number = "4", pages = "870--875", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21882", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Dogaru:2009:IFF, author = "Daniela Dogaru and Stefan Motiu and Valentin Gogonea", title = "Inactivation of {[Fe Fe]-hydrogenase} by {O$_2$}. {Thermodynamics} and frontier molecular orbitals analyses", journal = j-IJQC, volume = "109", number = "4", pages = "876--889", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21875", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Sharma:2009:QCS, author = "Smriti Sharma and Uddhavesh B. Sonavane and Rajendra R. Joshi", title = "Quantum chemical studies of peptide nucleic acid monomers and role of cyclohexyl modification on backbone flexibility", journal = j-IJQC, volume = "109", number = "4", pages = "890--896", day = "15", month = mar, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21863", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Oct 2008", } @Article{Patoary:2009:EME, author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque and M. Shahjahan and A. K. Basak and M. R. Talukder and B. C. Saha", title = "Empirical model for the electron impact {K}-shell ionization cross section of atoms", journal = j-IJQC, volume = "109", number = "5", pages = "897--906", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21902", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2008", } @Article{Zhou:2009:BCA, author = "Zhong-Jun Zhou and Hui-Ling Liu and Jian-Kang Yu and Guang-Tao Yu and Xu-Ri Huang", title = "Bonding and correlation analysis of various {Si$_2$CO} isomers on the potential energy surface", journal = j-IJQC, volume = "109", number = "5", pages = "907--919", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21871", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Zhang:2009:CDH, author = "Guiqiu Zhang and Aixia Yin and Dezhan Chen", title = "Chiral discrimination in hydrogen-bonded complexes of 2-methylol oxirane with hydrogen peroxide", journal = j-IJQC, volume = "109", number = "5", pages = "920--930", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21878", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Sep 2008", } @Article{Ciftci:2009:SCH, author = "Hakan Ciftci and Richard L. Hall and Nasser Saad", title = "Study of a confined hydrogen-like atom by the asymptotic iteration method", journal = j-IJQC, volume = "109", number = "5", pages = "931--937", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21905", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Korek:2009:TCE, author = "M. Korek and O. Fawwaz", title = "Theoretical calculation of the electronic states with spin-orbit effects of the molecule {NaRb}", journal = j-IJQC, volume = "109", number = "5", pages = "938--947", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21904", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Liu:2009:GRD, author = "Zanbo Liu and Bo Liao and Wen Zhu and Guohua Huang", title = "A {2D} graphical representation of {DNA} sequence based on dual nucleotides and its application", journal = j-IJQC, volume = "109", number = "5", pages = "948--958", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21919", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Scerri:2009:DST, author = "Eric R. Scerri", title = "The dual sense of the term ``element,'' attempts to derive the {Madelung} rule, and the optimal form of the periodic table, if any", journal = j-IJQC, volume = "109", number = "5", pages = "959--971", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21914", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Oct 2008", } @Article{Yuan:2009:ERA, author = "Xiao-Li Yuan and Xin-Lu Cheng and Xin-Fang Su", title = "Effect of ring annelation on cations {[M = H$^+$, Li$^+$, Na$^+$, K$^+$, Be$^{2+}$, Mg$^{2+}$, and Ca$^{2+}$]}{\ldots}benzene interaction: {A} density functional theory investigation", journal = j-IJQC, volume = "109", number = "5", pages = "972--981", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21903", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2008", } @Article{Junkermeier:2009:AIA, author = "Chad Junkermeier and Mark Transtrum and Manuel Berrondo", title = "An analytic iterative approach to solving the time-independent {Schr{\"o}dinger} equation", journal = j-IJQC, volume = "109", number = "5", pages = "982--998", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21917", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Liao:2009:TSQ, author = "Si Yan Liao and Li Qian and Ti Fang Miao and Hai Liang Lu and Kang Cheng Zheng", title = "Theoretical studies on {QSAR} and mechanism of 2-indolinone derivatives as tubulin inhibitors", journal = j-IJQC, volume = "109", number = "5", pages = "999--1008", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21923", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Liu:2009:CST, author = "Min-Hsien Liu and Ken-Fa Cheng and Cheng Chen and Yaw-Sun Hong", title = "Computational study of {TNT} synthesis in solvated nitration reaction systems", journal = j-IJQC, volume = "109", number = "5", pages = "1009--1023", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21925", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Amovilli:2009:IED, author = "Claudio Amovilli and Norman H. March", title = "Inequivalent electron densities derived from an approximate correlated ground-state wave function using the {Hiller--Sucher--Feinberg} identity: {Comparisons} with quantum {Monte Carlo} densities for {He} and {Ne} atoms", journal = j-IJQC, volume = "109", number = "5", pages = "1024--1030", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21920", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Gonzalez-Rivas:2009:TEE, author = "Nelly Gonz{\'a}lez-Rivas and Andr{\'e}s Cedillo", title = "Theoretical estimation of the electron affinity of enolate radicals", journal = j-IJQC, volume = "109", number = "5", pages = "1031--1035", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21909", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Oct 2008", } @Article{Zhao:2009:GPP, author = "Jing Zhao and Ming-Sheng Tang and Dong-Hui Wei and Chu-Feng Zhao and Wen-Jing Zhang and Hong-Ming Wang", title = "Gas-phase pyrolysis mechanisms of 3-anilino-1-propanol: {Density} functional theory study", journal = j-IJQC, volume = "109", number = "5", pages = "1036--1044", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21924", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Olszewski:2009:DBM, author = "S. Olszewski and T. Roli{\'n}nski", title = "Dupr{\'e}--Blundell model for the {Landau} diamagnetism applied to electrons gyrating in a crystalline solid", journal = j-IJQC, volume = "109", number = "5", pages = "1045--1057", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21899", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Kakkar:2009:CRS, author = "Rita Kakkar and Sheza Zaidi and Rajni Grover", title = "The {Curtius} rearrangement of some organic azides: {A DFT} mechanistic study", journal = j-IJQC, volume = "109", number = "5", pages = "1058--1069", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21911", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Gheisari:2009:REF, author = "Rouhollah Gheisari", title = "Resonance energies and fusion rates of mass-nonsymmetric {dt$ \mu $}* molecule", journal = j-IJQC, volume = "109", number = "5", pages = "1070--1073", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21928", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2008", } @Article{Li:2009:TSH, author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and Bao-An Gong and Jia-Zhong Sun", title = "Theoretical study on {HBC$^-$} and {HCB$^-$} anions using multiconfiguration second-order perturbation theory", journal = j-IJQC, volume = "109", number = "5", pages = "1074--1079", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21912", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Florez:2009:TSA, author = "Elizabeth Florez and Patricio Fuentealba", title = "A theoretical study of alkali metal atomic clusters: {From Li$_n$} to {Cs$_n$} $ (n = 2 {\rm - -}8)$", journal = j-IJQC, volume = "109", number = "5", pages = "1080--1093", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21906", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Halim:2009:TMA, author = "W. S. Abdel Halim and A. S. Shalabi and K. A. Soliman", title = "Transition metal atoms on oxide supports density functional calculations", journal = j-IJQC, volume = "109", number = "5", pages = "1094--1102", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21806", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Kharat:2009:TMM, author = "Bhagwat Kharat and S. B. Deshmukh and Ajay Chaudhari", title = "4d transition metal monoxides, monocarbides, monoborides, mononitrides, and monofluorides: {A} quantum chemical study", journal = j-IJQC, volume = "109", number = "5", pages = "1103--1115", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21916", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Zhang:2009:TSSa, author = "Jinglai Zhang and Yonghong Li and Junfeng Li and Xing Chen and Zexing Cao", title = "Theoretical studies on structures and electronic spectra of linear carbon chains {C$_{2n}$H$^+$ $ (n = 1 {\rm - -}5)$}", journal = j-IJQC, volume = "109", number = "5", pages = "1116--1126", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21926", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Li:2009:CSN, author = "Qingzhong Li and Jianbo Cheng and Wenzuo Li and Baoan Gong and Jiazhong Sun", title = "Comparative study on the nonadditivity of methyl group in lithium bonding and hydrogen bonding", journal = j-IJQC, volume = "109", number = "5", pages = "1127--1134", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21929", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Jiang:2009:DSF, author = "Yanke Jiang and Jianwei Zou and Min Zeng and Na Zhang and Qingsen Yu", title = "Dynamics simulation on the flexibility and backbone motions of {HP1} chromodomain bound to free and lysine 9-methylated histone {H3} tails", journal = j-IJQC, volume = "109", number = "5", pages = "1135--1147", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21814", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2009", } @Article{Li:2009:OSN, author = "Aixiao Li and Fran{\c{c}}ois Maurel and Michel Delamar and Baoshan Wang", title = "{ONIOM} study of the nonbonding interaction of the {2PU} inhibitor with the {CDK2} and {CDK4} cyclin-dependant kinases", journal = j-IJQC, volume = "109", number = "5", pages = "1148--1157", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21922", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2008", } @Article{Mitin:2009:EIB, author = "Alexander V. Mitin and Kenneth M. {Merz, Jr.}", title = "Erratum: {An} improved {6-31G*} basis set for atoms {Ga} through {Kr}", journal = j-IJQC, volume = "109", number = "5", pages = "1158--1158", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21971", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", note = "See \cite{Mitin:2007:IBS}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Dec 2008", } @Article{Shi:2009:TIS, author = "De-Heng Shi and Jin-Ping Zhang and Yu-Fang Liu and Jin-Feng Sun and Zun-Lue Zhu", title = "Theoretical investigations on the {SH$^+$ (X\,$^3 \Sigma^-$)} ion using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions", journal = j-IJQC, volume = "109", number = "6", pages = "1159--1166", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21918", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2009", } @Article{Zhang:2009:TSSb, author = "Min Zhang and Ze-Sheng Li and Yan Li and Jia Liu and Jia-Zhong Sun", title = "Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent {Ir(III)} complexes", journal = j-IJQC, volume = "109", number = "6", pages = "1167--1176", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21907", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Nov 2008", } @Article{Ghosh:2009:QDD, author = "S. Ghosh and S. P. Bhattacharyya", title = "Quantum dynamics of a discontinuously kicked charged particle in harmonic, symmetric double, or triple wells", journal = j-IJQC, volume = "109", number = "6", pages = "1177--1188", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21938", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Arruda:2009:SCA, author = "Priscilla M. Arruda and A. Canal Neto and F. E. Jorge", title = "Some considerations about {Gaussian} basis sets for electric property calculations", journal = j-IJQC, volume = "109", number = "6", pages = "1189--1199", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21934", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2009", } @Article{Kyvala:2009:CTM, author = "Mojm{\'\i}r K{\'y}vala", title = "Calculation of transition matrix elements by nonsingular orbital transformations", journal = j-IJQC, volume = "109", number = "6", pages = "1200--1227", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21935", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Fakhri:2009:AAL, author = "H. Fakhri and A. Dehghani and B. Mojaveri", title = "Approach of the associated {Laguerre} functions to the $ {\rm su}(1, 1) $ coherent states for some quantum solvable models", journal = j-IJQC, volume = "109", number = "6", pages = "1228--1236", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21944", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2009", } @Article{Carsky:2009:DFD, author = "Petr {\v{C}}{\'a}rsky", title = "Density fitting for derivatives of {Coulomb} integrals in ab initio calculations using mixed {Gaussian} and plane-wave basis", journal = j-IJQC, volume = "109", number = "6", pages = "1237--1242", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21930", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2009", } @Article{Sahu:2009:DRI, author = "V. K. Sahu and A. K. R. Khan and R. K. Singh and P. P. Singh", title = "Drug--receptor interaction-based quantitative structure--activity relationship of tetrahydroimidazodiazepinone", journal = j-IJQC, volume = "109", number = "6", pages = "1243--1254", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21942", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2009", } @Article{Holt:2009:INP, author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m", title = "Improvement of the {NEMO} potential by inclusion of intramolecular polarization", journal = j-IJQC, volume = "109", number = "6", pages = "1255--1266", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21950", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2009", } @Article{Campoy:2009:ASS, author = "G. Campoy and N. Aquino", title = "Accurate solutions for the spiked oscillators", journal = j-IJQC, volume = "109", number = "6", pages = "1267--1273", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21949", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2008", } @Article{Ebrahimi:2009:SEI, author = "A. Ebrahimi and S. M. Habibi and R. S. Neyband", title = "Substituent effect on intramolecular hydrogen bonding in 2-hydroxybenzaldehyde", journal = j-IJQC, volume = "109", number = "6", pages = "1274--1282", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21947", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2009", } @Article{Li:2009:STE, author = "Xiao-Jun Li and Chun-Ping Li and Ju-Cai Yang and Abraham F. Jalbout", title = "The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters {Si$_6$H$_n$ \slash Si$_6$H} $ (n = 3 {\rm - -}14)$", journal = j-IJQC, volume = "109", number = "6", pages = "1283--1301", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21692", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Nov 2008", } @Article{Mallick:2009:LDE, author = "Govind Mallick and Shashi P. Karna and Haiying He and Ravindra Pandey", title = "Length-dependence of electron transfer coupling matrix in polyene wires: {Ab} initio molecular orbital theory study", journal = j-IJQC, volume = "109", number = "6", pages = "1302--1310", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21927", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2009", } @Article{Fan:2009:DSR, author = "Jian-Fen Fan and Chun-Hong Yang and Liang-Jun He", title = "{DFT} study on the role of methanol solvent in {Morita--Baylis--Hillman} reaction", journal = j-IJQC, volume = "109", number = "6", pages = "1311--1321", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21945", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Bullins:2009:TIF, author = "Kenneth W. Bullins and Thomas T. S. Huang and Scott J. Kirkby", title = "Theoretical investigation of the formation of the tropylium ion from the toluene radical cation", journal = j-IJQC, volume = "109", number = "6", pages = "1322--1327", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21956", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2009", } @Article{Pomogaev:2009:EMC, author = "Vladimir Pomogaev and Feng Long Gu and Anna Pomogaeva and Yuriko Aoki", title = "Elongation method for calculating excited states of aromatic molecules embedded in polymers", journal = j-IJQC, volume = "109", number = "6", pages = "1328--1340", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21965", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2009", } @Article{Wu:2009:CCP, author = "Dongling Wu and Dianzeng Jia and Lang Liu and Anjie Liu", title = "Conformation and coordination of 1-phenyl-3-methyl-4-benzal-5-pyrazolone thiosemicarbazone: {A} density functional study", journal = j-IJQC, volume = "109", number = "6", pages = "1341--1347", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21964", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2009", } @Article{Jiang:2009:DFS, author = "Zhen-Yi Jiang and Yu-Qin Hou and Kuo-Hsing Lee and San-Yan Chu", title = "Density functional study of structural and electronic properties of maximum-spin $^{n + 1}$ {Au$_{n - 1}$ Ag} clusters", journal = j-IJQC, volume = "109", number = "6", pages = "1348--1356", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21939", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2009", } @Article{Padilla-Campos:2009:TIA, author = "Luis Padilla-Campos", title = "Theoretical investigation of the adsorption of oxygen on small bimetallic {Li$_m$Cu$_n$ $ (m, n \leq 4)$} clusters", journal = j-IJQC, volume = "109", number = "6", pages = "1357--1367", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21954", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2009", } @Article{Peng:2009:IRS, author = "Ke Peng and Lijun Jin and Weiqun Zhou and Wen Yang and Min Li", title = "The investigation on the relative stability of different clusters of thiourea dioxide in water using gas phase quantum chemical calculations", journal = j-IJQC, volume = "109", number = "6", pages = "1368--1375", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21936", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2009", } @Article{Banerjee:2009:TDD, author = "Arup Banerjee and Aparna Chakrabarti and Tapan K. Ghanty", title = "Time-dependent density functional theory calculation of {van der Waals} coefficient of potassium clusters", journal = j-IJQC, volume = "109", number = "6", pages = "1376--1384", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21933", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2009", } @Article{Zhang:2009:PES, author = "Y. H. Zhang and J. Meng and X. Q. Zhang and Hui Li and C. A. Taft", title = "Pressure effects on the structural, electronic, and optical properties of {Si$_n$ @SWCNTs}", journal = j-IJQC, volume = "109", number = "6", pages = "1385--1395", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21946", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Nov 2008", } @Article{Li:2009:TSI, author = "Qingzhong Li and Xilin Wang and Jianbo Cheng and Wenzuo Li and Baoan Gong and Jiazhong Sun", title = "Theoretical study on the interlay of hydrogen bonds in the trimers involving {HCN} and water", journal = j-IJQC, volume = "109", number = "6", pages = "1396--1402", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21958", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Jan 2009", } @Article{Li:2009:PSS, author = "Xiao-Hong Li and Zheng-Xin Tang and Xiang-Dong Yang", title = "{PCM} study of the solvent and substituent effects on bond dissociation energies of the {C NO} bond", journal = j-IJQC, volume = "109", number = "6", pages = "1403--1409", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21952", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2009", } @Article{Sun:2009:DFT, author = "Haitao Sun and Ke Tang and Yanmin Li and Chunfang Su and Zhengyu Zhou and Zhizhong Wang", title = "Density functional theory study on the ionization potentials and electron affinities of thymine--formamide complexes", journal = j-IJQC, volume = "109", number = "6", pages = "1410--1417", month = may, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21951", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:45 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2009", } @Article{Zou:2009:SEO, author = "Lu-Yi Zou and Ai-Min Ren and Ji-Kang Feng and Xue-Qin Ran and Yan-Ling Liu and Chia-Chung Sun", title = "Structural, electronic, and optical properties of phenol-pyridyl boron complexes for light-emitting diodes", journal = j-IJQC, volume = "109", number = "7", pages = "1419--1429", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21993", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Hogreve:2009:PIT, author = "H. Hogreve", title = "The $ \delta $ point interaction two-center system", journal = j-IJQC, volume = "109", number = "7", pages = "1430--1441", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21996", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Haque:2009:MVR, author = "A. K. F. Haque and M. S. I. Sarker and M. A. R. Patoary and M. Shahjahan and M. Ismail Hossain and M. Alfaz Uddin and A. K. Basak and B. C. Saha", title = "Modified version of revised {Deutsch--M{\"a}rk} model for electron impact {K}-shell ionization cross-sections of atoms at relativistic energies", journal = j-IJQC, volume = "109", number = "7", pages = "1442--1450", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21980", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Eckard:2009:IGH, author = "Simon Eckard and Thomas E. Exner", title = "Improvements in the generalized hybrid orbital method", journal = j-IJQC, volume = "109", number = "7", pages = "1451--1463", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21973", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Schulze-Halberg:2009:AOD, author = "Axel Schulze-Halberg and E. Zamora-Gallardo and J. J. Pe{\~n}a", title = "Arbitrary-order {Darboux} transformations for position-dependent mass {Schr{\"o}dinger} equations with noncentral potential", journal = j-IJQC, volume = "109", number = "7", pages = "1464--1471", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21963", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Yin:2009:CDH, author = "Aixia Yin and Guiqiu Zhang and Dezhan Chen", title = "Chiral discrimination in hydrogen-bonded complexes of butan-2-ol (m-form) and hydrogen peroxide", journal = j-IJQC, volume = "109", number = "7", pages = "1472--1480", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21974", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Jalbout:2009:MSV, author = "A. F. Jalbout and M. Ali Naseri and M. Fazli and H. Raissi and M. Rezaei and A. Nowroozi and A. de Leon", title = "Molecular structure and vibrational assignment of $ \alpha $-chloro acetylacetone: {A} density functional theory study", journal = j-IJQC, volume = "109", number = "7", pages = "1481--1496", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21725", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Raissi:2009:IHBa, author = "H. Raissi and A. F. Jalbout and M. Fazli and M. Yoosefian and H. Ghiassi and Z. Wang and A. de Leon", title = "Intramolecular hydrogen bonding in derivatives of 3-amino-propenethial", journal = j-IJQC, volume = "109", number = "7", pages = "1497--1504", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21785", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Nowroozi:2009:HBA, author = "A. Nowroozi and A. F. Jalbout and H. Roohi and E. Khalilinia and M. Sadeghi and A. de Leon and H. Raissi", title = "Hydrogen bonding in acetylacetaldehyde: {Theoretical} insights from the theory of atoms in molecules", journal = j-IJQC, volume = "109", number = "7", pages = "1505--1514", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21830", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Feb 2009", } @Article{Elroby:2009:EDA, author = "Shabaan A. K. Elroby", title = "The effect of donor atoms on the complexation of alkali cations with spherands: {A} density functional investigation", journal = j-IJQC, volume = "109", number = "7", pages = "1515--1521", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21970", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Jan 2009", } @Article{Wang:2009:TID, author = "Gui Xiang Wang and Xue Dong Gong and He Ming Xiao", title = "Theoretical investigation on density, detonation properties, and pyrolysis mechanism of nitro derivatives of benzene and aminobenzenes", journal = j-IJQC, volume = "109", number = "7", pages = "1522--1530", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21967", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "28 Jan 2009", } @Article{Barsberg:2009:ERS, author = "S{\o}ren Barsberg", title = "Evaluation of recent scaling free methods to predict phenol and phenoxyl radical vibrational {properties---Guidelines} for more complex models of lignin or protein moieties", journal = j-IJQC, volume = "109", number = "7", pages = "1531--1546", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21991", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Zhang:2009:BGP, author = "Hong Zhang and Frankie Cheung and Feng Zhao and Xin-Lu Cheng", title = "Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials", journal = j-IJQC, volume = "109", number = "7", pages = "1547--1552", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21990", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Yang:2009:TSSb, author = "Guochun Yang and Zhongmin Su", title = "Theoretical study on the second-order nonlinear optical properties of nonconjugated {D-$ \pi $-A} chromophores", journal = j-IJQC, volume = "109", number = "7", pages = "1553--1559", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22006", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Si:2009:TSR, author = "Yan-Ling Si and Wei-Lin Chen and En-Bo Wang", title = "Theoretical studies on redox properties, protonation sites, and electronic spectrum of a new type of polyoxometalate {[Ti$_{12}$Nb$_6$O$_{44}$]$^{10-}$} by {DFT}", journal = j-IJQC, volume = "109", number = "7", pages = "1560--1565", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21982", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Tian:2009:DDS, author = "Wei Tian and Wenliang Wang and Yue Zhang and Weina Wang", title = "Direct dynamics study on the mechanism and the kinetics of the reaction of {CH$_3$NH$_2$} with {OH}", journal = j-IJQC, volume = "109", number = "7", pages = "1566--1575", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22000", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2009", } @Article{Stashans:2009:QCI, author = "Arvids Stashans and Frank Maldonado", title = "Quantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral {PZT} materials", journal = j-IJQC, volume = "109", number = "7", pages = "1576--1583", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21988", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Yamaguchi:2009:TST, author = "Yoichi Yamaguchi", title = "Theoretical study of two-dimensionally fused zinc porphyrins: {DFT} calculations", journal = j-IJQC, volume = "109", number = "7", pages = "1584--1597", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21998", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Qiu:2009:PDI, author = "Ling Qiu and Jianguo Lin and Xuehai Ju and Min Yang and Shineng Luo and Guoxian Cao", title = "Periodic {DFT} investigation on the structure and properties of {TNAD} crystal", journal = j-IJQC, volume = "109", number = "7", pages = "1598--1608", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21975", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Raissi:2009:IHBb, author = "H. Raissi and A. F. Jalbout and H. Farsi and B. Abbasi and A. de Leon and S. Moghiminia", title = "Intramolecular hydrogen bonding in 3-imino-propenylamine: {Theoretical} investigations", journal = j-IJQC, volume = "109", number = "7", pages = "1609--1616", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21860", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Safouhi:2009:I, author = "Hassan Safouhi and Ernst J. Weniger", title = "Introduction", journal = j-IJQC, volume = "109", number = "8", pages = "1617--1617", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22196", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Mar 2009", } @Article{Liu:2009:GSR, author = "Min-Hsien Liu and Ken-Fa Cheng and Cheng Chen and Yaw-Sun Hong", title = "A guiding simulation research on developing promising energetic materials", journal = j-IJQC, volume = "109", number = "8", pages = "1618--1625", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21894", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Skala:2009:HUR, author = "L. Sk{\'a}la and V. Kapsa", title = "{Heisenberg} uncertainty relations can be replaced by stronger ones", journal = j-IJQC, volume = "109", number = "8", pages = "1626--1630", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21948", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Brezinski:2009:RVC, author = "C. Brezinski and M. Redivo-Zaglia", title = "A review of vector convergence acceleration methods, with applications to linear algebra problems", journal = j-IJQC, volume = "109", number = "8", pages = "1631--1639", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21931", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Barnett:2009:CCC, author = "Michael P. Barnett", title = "Chemical calculations and chemicals that might calculate", journal = j-IJQC, volume = "109", number = "8", pages = "1640--1657", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21969", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Graves-Morris:2009:RTA, author = "P. R. Graves-Morris", title = "A review of two algorithms for acceleration of convergence of a sequence of vectors", journal = j-IJQC, volume = "109", number = "8", pages = "1658--1665", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21966", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Kobryn:2009:TDS, author = "Alexander E. Kobryn and Kengo Ichiki and Andriy Kovalenko", title = "Thermodynamic dependences of slip length for nanofluidic flows over crystalline surfaces: {Predictions} of molecular theory of solvation", journal = j-IJQC, volume = "109", number = "8", pages = "1666--1671", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22160", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Mar 2009", } @Article{Gusarov:2009:VEE, author = "Sergey Gusarov and Tatiana A. Fedorova and Yuri Yu. Dmitriev and Andriy Kovalenko", title = "On variational estimates for exchange-correlation interaction obtained within super-{CI} approach to {MCSCF} approximation", journal = j-IJQC, volume = "109", number = "8", pages = "1672--1675", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22007", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Krykunov:2009:HDF, author = "Mykhaylo Krykunov and Tom Ziegler and Erik van Lenthe", title = "Hybrid density functional calculations of nuclear magnetic shieldings using {Slater}-type orbitals and the zeroth-order regular approximation", journal = j-IJQC, volume = "109", number = "8", pages = "1676--1683", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21985", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Nooijen:2009:MCC, author = "Marcel Nooijen and Debajyoti Upadhyay", title = "On a manifestly covariant classical mechanics or ruminations on {``The Computable Universe''} and the role of mathematical physics in solving the natural resource problems of the future", journal = j-IJQC, volume = "109", number = "8", pages = "1684--1698", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22114", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Cuevas-Saavedra:2009:CSK, author = "Rogelio Cuevas-Saavedra and Paul W. Ayers", title = "Coordinate scaling of the kinetic energy in pair density functional theory: {A Legendre} transform approach", journal = j-IJQC, volume = "109", number = "8", pages = "1699--1705", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21983", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2009", } @Article{Weniger:2009:SHB, author = "Ernst Joachim Weniger", title = "The strange history of {B} functions or how theoretical chemists and mathematicians do (not) interact", journal = j-IJQC, volume = "109", number = "8", pages = "1706--1716", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22014", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Glushkov:2009:GFM, author = "A. V. Glushkov and S. V. Malinovskaya and O. Yu. Khetselius and A. V. Loboda and D. E. Sukharev and L. Lovett", title = "{Green}'s function method in quantum chemistry: {New} numerical algorithm for the {Dirac} equation with complex energy and {Fermi}-model nuclear potential", journal = j-IJQC, volume = "109", number = "8", pages = "1717--1727", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22200", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Mar 2009", } @Article{Harris:2009:MIB, author = "Frank E. Harris and J. G. Fripiat", title = "Methods for incomplete {Bessel} function evaluation", journal = j-IJQC, volume = "109", number = "8", pages = "1728--1740", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21972", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Slevinsky:2009:GTC, author = "Richard Mikael Slevinsky and Hassan Safouhi", title = "The {S} and {G} transformations for computing three-center nuclear attraction integrals", journal = j-IJQC, volume = "109", number = "8", pages = "1741--1747", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22102", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Cools:2009:RTN, author = "Ronald Cools and Daan Huybrechs and Dirk Nuyens", title = "Recent topics in numerical integration", journal = j-IJQC, volume = "109", number = "8", pages = "1748--1755", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22101", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Li:2009:SBS, author = "Xiangzhu Li and Josef Paldus", title = "Symmetry breaking in spin-restricted, open-shell {Hartree--Fock} wave functions", journal = j-IJQC, volume = "109", number = "8", pages = "1756--1765", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22098", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Anonymous:2009:KH, author = "Anonymous", title = "{Kimihiko Hirao}", journal = j-IJQC, volume = "109", number = "9", pages = "1767--1769", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22194", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Anonymous:2009:KHL, author = "Anonymous", title = "{Kimihiko Hirao}: {List} of publications", journal = j-IJQC, volume = "109", number = "9", pages = "1770--1789", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22195", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Saha:2009:HMP, author = "Soumen Saha and Ram Kinkar Roy and Paul W. Ayers", title = "Are the {Hirshfeld} and {Mulliken} population analysis schemes consistent with chemical intuition?", journal = j-IJQC, volume = "109", number = "9", pages = "1790--1806", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21901", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Nov 2008", } @Article{Karadakov:2009:MVB, author = "Peter B. Karadakov and David L. Cooper and Andreas Uhe", title = "Modern valence bond description of the electronic mechanism of a [1,3] sigmatropic rearrangement linking bicyclo[3.2.0]hept-2-ene and bicyclo[2.2.1]hept-2-ene (norbornene)", journal = j-IJQC, volume = "109", number = "9", pages = "1807--1811", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21961", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2008", } @Article{Pahl:2009:IAI, author = "E. Pahl and F. Calvo and P. Schwerdtfeger", title = "The importance of accurate interaction potentials in the melting of argon nanoclusters", journal = j-IJQC, volume = "109", number = "9", pages = "1812--1819", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21976", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Lee:2009:STT, author = "Han Myoung Lee and David J. Anick and Kwang S. Kim", title = "Structures of tri-, tetra-, and hexahydrated hydride anion clusters", journal = j-IJQC, volume = "109", number = "9", pages = "1820--1826", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21977", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Mishima:2009:DIV, author = "K. Mishima and K. Yamashita", title = "Decoherence of intramolecular vibrational entanglement in polyatomic molecules", journal = j-IJQC, volume = "109", number = "9", pages = "1827--1833", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21984", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "9 Feb 2009", } @Article{Shimazaki:2009:TSM, author = "Tomomi Shimazaki and Koichi Yamashita", title = "A theoretical study of molecular conduction. {V}. {NEGF}-based {MP2} approach", journal = j-IJQC, volume = "109", number = "9", pages = "1834--1840", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21994", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Zheng:2009:IBT, author = "Guishan Zheng and Marcus Lundberg and Jacek Jakowski and Thom Vreven and Michael J. Frisch and Keiji Morokuma", title = "Implementation and benchmark tests of the {DFTB} method and its application in the {ONIOM} method", journal = j-IJQC, volume = "109", number = "9", pages = "1841--1854", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22002", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Khait:2009:TOG, author = "Yuriy G. Khait and Wanyi Jiang and Mark R. Hoffmann", title = "Third-order generalized {Van Vleck} perturbation theory variant of multireference perturbation theory for electron correlation", journal = j-IJQC, volume = "109", number = "9", pages = "1855--1873", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22008", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Wasada-Tsutsui:2009:ESL, author = "Yuko Wasada-Tsutsui and Yoshihiro Watanabe and Hiroshi Tatewaki", title = "Electronic structures of lanthanide monofluorides in the ground state: {Frozen}-core {Dirac--Fock--Roothaan} calculations", journal = j-IJQC, volume = "109", number = "9", pages = "1874--1885", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22005", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Dulak:2009:LOF, author = "Marcin Du{\l}ak and Jakub W. Kami{\'n}ski and Tomasz A. Weso{\l}owski", title = "Linearized orbital-free embedding potential in self-consistent calculations", journal = j-IJQC, volume = "109", number = "9", pages = "1886--1897", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22011", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Moriyama:2009:MSS, author = "Hiroko Moriyama and Hiroshi Tatewaki and Yoshihiro Watanabe and Haruyuki Nakano", title = "Molecular spinors suitable for four-component relativistic correlation calculations: {Studies} of {LaF$^+$} and {LaF} using multiconfigurational quasi-degenerate perturbation theory", journal = j-IJQC, volume = "109", number = "9", pages = "1898--1904", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22013", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Akinaga:2009:ICT, author = "Yoshinobu Akinaga and Seiichiro Ten-No", title = "Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the {Yukawa} potential", journal = j-IJQC, volume = "109", number = "9", pages = "1905--1914", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22012", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Deng:2009:RSH, author = "Jia Deng and Andrew T. B. Gilbert and Peter M. W. Gill", title = "{Rydberg} states of the helium atom", journal = j-IJQC, volume = "109", number = "9", pages = "1915--1919", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22015", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Santana:2009:ECS, author = "Juan A. Santana and Yasuyuki Ishikawa", title = "Effective collision strengths for electron-impact excitation of transitions within the ground 1 s$^2$ 2 s$^2$ 2 p$^4$ manifold of {O}-like {Fe$^{18+}$}", journal = j-IJQC, volume = "109", number = "9", pages = "1920--1927", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22023", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Sode:2009:CCM, author = "Olaseni Sode and Murat Ke{\c{c}}eli and So Hirata and Kiyoshi Yagi", title = "Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride", journal = j-IJQC, volume = "109", number = "9", pages = "1928--1939", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22022", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "4 Feb 2009", } @Article{Sakata:2009:LLE, author = "Tetsuya Sakata and Yukio Kawashima and Haruyuki Nakano", title = "Low-lying excited states of 7-aminocoumarin derivatives: {A} theoretical study", journal = j-IJQC, volume = "109", number = "9", pages = "1940--1949", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22019", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Gori-Giorgi:2009:RSC, author = "Paola Gori-Giorgi and Andreas Savin", title = "Range separation combined with the {Overhauser} model: {Application} to the {H$_2$} molecule along the dissociation curve", journal = j-IJQC, volume = "109", number = "9", pages = "1950--1961", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22034", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Devarajan:2009:REC, author = "Ajitha Devarajan and Alexander Gaenko and Roland Lindh and Per-{\AA}ke Malmqvist", title = "Role of electronic curve crossing of benzene {S$_1$} state in the photodissociation of aryl halides, effect of fluorination: {RASSI-SO MS-CASPT2} study", journal = j-IJQC, volume = "109", number = "9", pages = "1962--1974", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22033", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Lee:2009:TCC, author = "Dong-Ki Lee and Gwang-Hi Jeung and Yoon Sup Lee", title = "Two component calculations of {Pt$_2$} with relativistic effective core potential including spin-orbit operator", journal = j-IJQC, volume = "109", number = "9", pages = "1975--1983", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22032", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Choe:2009:VAA, author = "Yoong-Kee Choe and Eiji Tsuchida and Tamio Ikeshoji", title = "Vibrational analysis of aqueous sulfuric acid: {A} computational study", journal = j-IJQC, volume = "109", number = "9", pages = "1984--1990", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22031", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Munoz-Garcia:2009:FPS, author = "Ana Bel{\'e}n Mu{\~n}oz-Garc{\'\i}a and Eduardo Anglada and Luis Seijo", title = "First-principles study of the structure and the electronic structure of yttrium aluminum garnet {Y$_3$Al$_5$O$_{12}$}", journal = j-IJQC, volume = "109", number = "9", pages = "1991--1998", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22030", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Malolepsza:2009:CGE, author = "Edyta Ma{\l}olepsza and Yuan-Pern Lee and Henryk A. Witek and Stephan Irle and Chun-Fu Lin and Horng-Ming Hsieh", title = "Comparison of geometric, electronic, and vibrational properties for all pentagon\slash hexagon-bearing isomers of fullerenes {C$_{38}$}, {C$_{40}$}, and {C$_{42}$}", journal = j-IJQC, volume = "109", number = "9", pages = "1999--2011", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22027", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Song:2009:ESP, author = "Jong-Won Song and Mark A. Watson and Hideo Sekino and Kimihiko Hirao", title = "The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: {A} long-range corrected density functional theory study", journal = j-IJQC, volume = "109", number = "9", pages = "2012--2022", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22026", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Henderson:2009:LRS, author = "Thomas M. Henderson and Benjamin G. Janesko and Gustavo E. Scuseria and Andreas Savin", title = "Locally range-separated hybrids as linear combinations of range-separated local hybrids", journal = j-IJQC, volume = "109", number = "9", pages = "2023--2032", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22049", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2009", } @Article{Sawada:2009:SIA, author = "Toshihiko Sawada and Dmitri G. Fedorov and Kazuo Kitaura", title = "Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method", journal = j-IJQC, volume = "109", number = "9", pages = "2033--2045", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22051", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:46 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Fujisaki:2009:QCV, author = "Hiroshi Fujisaki and Kiyoshi Yagi and John E. Straub and Gerhard Stock", title = "Quantum and classical vibrational relaxation dynamics of {$N$}-methylacetamide on ab initio potential energy surfaces", journal = j-IJQC, volume = "109", number = "10", pages = "2047--2057", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22061", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Tsukamoto:2009:CCP, author = "Takayuki Tsukamoto and Hajime Wakabayashi and Yasuo Sengoku and Noriyuki Kurita", title = "Charge conducting properties of hydrated {DNA} duplex between {Au} electrodes obtained by molecular simulations and {Green}'s function theory", journal = j-IJQC, volume = "109", number = "10", pages = "2058--2067", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22057", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Todorova:2009:CRC, author = "Tanya K. Todorova and Ivan Infante and Laura Gagliardi and John M. Dyke", title = "The chemiionization reactions {Ce} + {O} and {Ce} + {O$_2$}: {Assignment} of the observed chemielectron bands", journal = j-IJQC, volume = "109", number = "10", pages = "2068--2079", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22058", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Yagi:2009:ISW, author = "Kiyoshi Yagi and Daichi Watanabe", title = "Infrared spectra of water molecule encapsulated inside fullerene studied by instantaneous vibrational analysis", journal = j-IJQC, volume = "109", number = "10", pages = "2080--2090", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22066", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Bast:2009:RAT, author = "Radovan Bast and Hans J{\o}rgen Aa. Jensen and Trond Saue", title = "Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization", journal = j-IJQC, volume = "109", number = "10", pages = "2091--2112", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22065", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2009", } @Article{Pulay:2009:ECE, author = "Peter Pulay and Tomasz Janowski", title = "Efficient calculation of the energy of a molecule in an arbitrary electric field", journal = j-IJQC, volume = "109", number = "10", pages = "2113--2120", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22064", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Mar 2009", } @Article{Katouda:2009:EPA, author = "Michio Katouda and Shigeru Nagase", title = "Efficient parallel algorithm of second-order {M{\o}ller--Plesset} perturbation theory with resolution-of-identity approximation {(RI-MP2)}", journal = j-IJQC, volume = "109", number = "10", pages = "2121--2130", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22068", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Takatsuka:2009:TNB, author = "Kazuo Takatsuka", title = "Toward {non-Born--Oppenheimer} quantum chemistry", journal = j-IJQC, volume = "109", number = "10", pages = "2131--2142", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22077", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2009", } @Article{Ishikawa:2009:RHF, author = "Sascha T. Ishikawa and Takahito Nakajima", title = "The reaction of {N$_2$O$_5$} with {H$_3$O$^+$}: {A} first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of {N$_2$O$_5$}", journal = j-IJQC, volume = "109", number = "10", pages = "2143--2148", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22071", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Peng:2009:CKP, author = "Daoling Peng and Jianyi Ma and Wenjian Liu", title = "On the construction of {Kramers} paired double group symmetry functions", journal = j-IJQC, volume = "109", number = "10", pages = "2149--2167", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22078", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Matsui:2009:SDP, author = "Toru Matsui and Takeshi Sato and Yasuteru Shigeta", title = "Sequence dependent proton-transfer reaction in stacked {GC} pair {I}: {The} possibility of proton-transfer reactions", journal = j-IJQC, volume = "109", number = "10", pages = "2168--2177", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22092", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Yanai:2009:ACI, author = "Takeshi Yanai and Yuki Kurashige and Debashree Ghosh and Garnet Kin-Lic Chan", title = "Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations", journal = j-IJQC, volume = "109", number = "10", pages = "2178--2190", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22099", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Ravichandran:2009:MDR, author = "Lalitha Ravichandran and Nayana Vaval and Sourav Pal", title = "Magnetizability of doublet radicals using {Fock} space multi-reference coupled cluster method", journal = j-IJQC, volume = "109", number = "10", pages = "2191--2198", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22093", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Vongachariya:2009:ATP, author = "Arthit Vongachariya and Sutheera Tantiwattanakul and Vudhichai Parasuk", title = "Accurate torsional potentials for monohalo and fluorohalo keto-enolate compounds", journal = j-IJQC, volume = "109", number = "10", pages = "2199--2207", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22113", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Wasada:2009:TSA, author = "Hiroaki Wasada and Yuko Wasada-Tsutsui and Tomohiro Hashimoto and Shigenobu Funahashi", title = "Theoretical study of acetonitrile-exchange reactions on hexasolvated divalent cations in the first transition series elements", journal = j-IJQC, volume = "109", number = "10", pages = "2208--2226", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22112", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Kobayashi:2009:DLH, author = "Masato Kobayashi and Hiromi Nakai", title = "Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory", journal = j-IJQC, volume = "109", number = "10", pages = "2227--2237", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22111", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Jose:2009:ISC, author = "K. V. Jovan Jose and Shridhar R. Gadre", title = "Ab initio study on {(CO$_2$)$_n$} clusters via electrostatics- and molecular tailoring-based algorithm", journal = j-IJQC, volume = "109", number = "10", pages = "2238--2247", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22110", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2009", } @Article{Nakatsuji:2009:HDF, author = "Hiroshi Nakatsuji and Hiroyuki Nakashima", title = "How does the free complement wave function become accurate and exact finally for the hydrogen atom starting from the {Slater} and {Gaussian} initial functions and for the helium atom on the cusp conditions?", journal = j-IJQC, volume = "109", number = "10", pages = "2248--2262", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22109", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Pathak:2009:TIS, author = "Biswarup Pathak and D. Majumdar and Jerzy Leszczynski", title = "Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties", journal = j-IJQC, volume = "109", number = "10", pages = "2263--2272", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22148", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2009", } @Article{Xu:2009:IBM, author = "Bing Xu and Qian-Shu Li and Yaoming Xie and R. Bruce King and Henry F. {Schaefer III}", title = "The interplay between metal--metal bonds, four-electron donor carbonyl groups, and five-electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls", journal = j-IJQC, volume = "109", number = "10", pages = "2273--2285", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22171", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "31 Mar 2009", } @Article{Lankau:2009:NHB, author = "Timm Lankau and Chin-Hui Yu", title = "The {NHN$^+$} hydrogen bridge between 4,5-dihydro-1 {H}-imidazole and various amines", journal = j-IJQC, volume = "109", number = "10", pages = "2286--2296", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22159", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Sakimoto:2009:TIT, author = "Yukiko Sakimoto and Kimihiko Hirao and Djamaladdin G. Musaev", title = "Theoretical insights into the thiol reductase activity of ebtellur", journal = j-IJQC, volume = "109", number = "10", pages = "2297--2307", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22158", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2009", } @Article{Kina:2009:IQM, author = "Daisuke Kina and Pooja Arora and Akira Nakayama and Takeshi Noro and Mark S. Gordon and Tetsuya Taketsugu", title = "Ab initio {QM\slash MM} excited-state molecular dynamics study of coumarin 151 in water solution", journal = j-IJQC, volume = "109", number = "10", pages = "2308--2318", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22157", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Mar 2009", } @Article{Nakao:2009:TIB, author = "Yoshihide Nakao and Ken Saito and Shigeyoshi Sakaki", title = "Theoretical investigation of {$ \mu $-O-bridged} dinuclear {Re} complexes: {Electronic} structure, bonding nature, and absorption spectra", journal = j-IJQC, volume = "109", number = "10", pages = "2319--2327", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22172", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2009", } @Article{Lendvay:2009:P, author = "Gy{\"o}rgy Lendvay and P{\'e}ter R. Surj{\'a}n and P{\'e}ter G. Szalay", title = "Preface", journal = j-IJQC, volume = "109", number = "11", pages = "2329--2330", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22274", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2009", } @Article{Anonymous:2009:IML, author = "Anonymous", title = "{Istvan Mayer}: {List} of publications", journal = j-IJQC, volume = "109", number = "11", pages = "2331--2339", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22275", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 May 2009", } @Article{Angyan:2009:ELS, author = "J. G. {\'A}ngy{\'a}n", title = "Electron localization and the second moment of the exchange hole", journal = j-IJQC, volume = "109", number = "11", pages = "2340--2347", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22223", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2009", } @Article{Borges:2009:EES, author = "Itamar {Borges, Jr.} and Ad{\'e}lia J. A. Aquino and Mario Barbatti and Hans Lischka", title = "The electronically excited states of {RDX} (hexahydro-1,3,5-trinitro-1,3,5-triazine): {Vertical} excitations", journal = j-IJQC, volume = "109", number = "11", pages = "2348--2355", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22043", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Carbo-Dorca:2009:EVA, author = "Ramon Carb{\'o}-Dorca and Ana Gallegos", title = "Expectation value averages of size consistent {Hermitian} operators and the definition of {Fukui} functions", journal = j-IJQC, volume = "109", number = "11", pages = "2356--2364", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21968", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "18 Dec 2008", } @Article{Cernusak:2009:IMC, author = "Ivan {\v{C}}ernu{\v{s}}{\'a}k and Monika Aranyosiov{\'a} and Ol'Ga Voll{\'a}rov{\'a} and Du{\v{s}}an Veli{\v{c}} and Ol'Ga Kirdajov{\'a} and J{\'a}n Benko", title = "Interaction of monovalent cations with acetonitrile", journal = j-IJQC, volume = "109", number = "11", pages = "2365--2372", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22242", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Chattaraj:2009:MDS, author = "P. K. Chattaraj and S. Giri", title = "Multi-decker sandwich complexes using {Be$_3^{2-}$} and {Mg$_3^{2-}$} dianions", journal = j-IJQC, volume = "109", number = "11", pages = "2373--2382", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22124", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Mar 2009", } @Article{Cooper:2009:ABF, author = "David L. Cooper and Robert Ponec", title = "Anatomy of bond formation: {Insights} from the analysis of domain-averaged {Fermi} holes in momentum space", journal = j-IJQC, volume = "109", number = "11", pages = "2383--2392", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22046", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Czako:2009:PAE, author = "G{\'a}bor Czak{\'o} and Bal{\'a}zs Nagy and Gyula Tasi and {\'A}rp{\'a}d Somogyi and J{\'a}n {\v{S}}imunek and Jozef Noga and Bastiaan J. Braams and Joel M. Bowman and Attila G. Cs{\'a}sz{\'a}r", title = "Proton affinity and enthalpy of formation of formaldehyde", journal = j-IJQC, volume = "109", number = "11", pages = "2393--2409", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22009", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Gori-Giorgi:2009:SDE, author = "Paola Gori-Giorgi and Andreas Savin", title = "Study of the discontinuity of the exchange-correlation potential in an exactly soluble case", journal = j-IJQC, volume = "109", number = "11", pages = "2410--2415", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22021", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Hamza:2009:MHA, author = "Andrea Hamza and Andr{\'a}s Stirling and Tibor Andr{\'a}s Rokob and Imre P{\'a}pai", title = "Mechanism of hydrogen activation by frustrated {Lewis} pairs: {A} molecular orbital approach", journal = j-IJQC, volume = "109", number = "11", pages = "2416--2425", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22203", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Havenith:2009:DVB, author = "R. W. A. Havenith and J. H. van Lenthe", title = "Delocalization in valence {bond---Hyperconjugation}", journal = j-IJQC, volume = "109", number = "11", pages = "2426--2429", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22018", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Herrmann:2009:ROB, author = "Carmen Herrmann and Maren Podewitz and Markus Reiher", title = "Restrained optimization of broken-symmetry determinants", journal = j-IJQC, volume = "109", number = "11", pages = "2430--2446", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21997", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Karadakov:2009:CBP, author = "Peter B. Karadakov and David L. Cooper", title = "Comparison between the performances of the spin-projected {Hartree--Fock}, generalized valence-bond, and spin-coupled approaches", journal = j-IJQC, volume = "109", number = "11", pages = "2447--2455", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22004", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Karwowski:2009:IPQ, author = "Jacek Karwowski", title = "Inverse problems in quantum chemistry", journal = j-IJQC, volume = "109", number = "11", pages = "2456--2463", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22048", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See erratum \cite{Karwowski:2010:EIP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Kikuchi:2009:OBE, author = "Yasuaki Kikuchi and Yutaka Imamura and Hiromi Nakai", title = "One-body energy decomposition schemes revisited: {Assessment} of {Mulliken-}, {Grid-}, and conventional energy density analyses", journal = j-IJQC, volume = "109", number = "11", pages = "2464--2473", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22017", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Kvamme:2009:RBS, author = "Brandon Kvamme and Matthew C. F. Wander and Aurora E. Clark", title = "The role of basis set superposition error in water addition reactions to {Ln(III)} cations", journal = j-IJQC, volume = "109", number = "11", pages = "2474--2481", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22139", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Levi:2009:NIC, author = "C. Levi and G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k and I. Bar and Y. Zeiri and R. Kosloff and M. Baer", title = "A novel intraline of conical intersections for methylamine: {A} theoretical study", journal = j-IJQC, volume = "109", number = "11", pages = "2482--2489", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21940", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Nagy:2009:RRE, author = "{\'A}. Nagy and E. Romera", title = "Relative {R{\'e}nyi} entropy for atoms", journal = j-IJQC, volume = "109", number = "11", pages = "2490--2494", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21962", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Nalewajski:2009:IOC, author = "Roman F. Nalewajski", title = "Information origins of the chemical bond: {Bond} descriptors from molecular communication channels in orbital resolution", journal = j-IJQC, volume = "109", number = "11", pages = "2495--2506", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21932", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "8 Jan 2009", } @Article{Palusiak:2009:ECT, author = "Marcin Palusiak and C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt", title = "$ \pi $-Electronic communication through mono and multinuclear {gold(I)} complexes", journal = j-IJQC, volume = "109", number = "11", pages = "2507--2519", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22187", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Pernal:2009:OFE, author = "Katarzyna Pernal and Tomasz A. Wesolowski", title = "Orbital-free effective embedding potential: {Density}-matrix functional theory case", journal = j-IJQC, volume = "109", number = "11", pages = "2520--2525", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22016", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2009", } @Article{Petrov:2009:HSB, author = "Kl{\'a}ra Tarcsay Petrov and Tam{\'a}s Veszpr{\'e}mi", title = "Hydrogen and silyl bridges in group 13 and 14 atom containing molecules", journal = j-IJQC, volume = "109", number = "11", pages = "2526--2541", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22089", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Popelier:2009:GFH, author = "Paul L. A. Popelier and {\'E}ric A. G. Br{\'e}mond", title = "Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential", journal = j-IJQC, volume = "109", number = "11", pages = "2542--2553", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22215", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Rolik:2009:MMP, author = "Zolt{\'a}n Rolik and {\'A}gnes Szabados", title = "Multipartitioning {M{\o}ller--Plesset} perturbation theory: {Size}-extensivity at third order and symmetry conservation", journal = j-IJQC, volume = "109", number = "11", pages = "2554--2563", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22059", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See erratum \cite{Rolik:2011:EMM}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2009", } @Article{Salvador:2009:CAT, author = "Pedro Salvador", title = "Convergence acceleration techniques for non-{Hermitian SCF} problems", journal = j-IJQC, volume = "109", number = "11", pages = "2564--2571", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22103", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Salvador:2009:QAE, author = "Pedro Salvador and Xavier Fradera and Miquel Duran", title = "Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures", journal = j-IJQC, volume = "109", number = "11", pages = "2572--2580", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22039", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Sizova:2009:AOS, author = "Olga V. Sizova and Leonid V. Skripnikov and Alexander Yu Sokolov and Vladimir V. Sizov", title = "Atomic-orbital-symmetry based $ \sigma $-, $ \pi $-, and $ \delta $-decomposition analysis of bond orders", journal = j-IJQC, volume = "109", number = "11", pages = "2581--2590", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21978", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Stirling:2009:PII, author = "Andr{\'a}s Stirling and Imre Bak{\'o} and L{\'a}szl{\'o} Kocsis and L{\'a}szl{\'o} Hajba and J{\'a}nos Mink", title = "Pt({II})-ion hydration: {Structural} and vibrational characteristics from theory and experiment", journal = j-IJQC, volume = "109", number = "11", pages = "2591--2598", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22151", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Apr 2009", } @Article{Tasi:2009:EDB, author = "Gyula Tasi and D{\'o}ra Barna", title = "Energy decomposition based on the extended virial theorem: {Hartree--Fock} and second-order {M{\o}ller--Plesset} results", journal = j-IJQC, volume = "109", number = "11", pages = "2599--2605", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21960", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Dec 2008", } @Article{Tchougreeff:2009:NER, author = "Andrei L. Tchougr{\'e}eff and Richard Dronskowski", title = "Nephelauxetic effect revisited", journal = j-IJQC, volume = "109", number = "11", pages = "2606--2621", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21989", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Apr 2009", } @Article{Valdemoro:2009:TAP, author = "C. Valdemoro and D. R. Alcoba and L. M. Tel and E. P{\'e}rez-Romero", title = "Theoretical and applicative properties of the correlation and {$G$}-particle-hole matrices", journal = j-IJQC, volume = "109", number = "11", pages = "2622--2638", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22042", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Morishita:2009:P, author = "Masao Morishita and Yasuji Muramatsu and Kazuyoshi Ogasawara and Masahiko Morinaga", title = "Preface", journal = j-IJQC, volume = "109", number = "12", pages = "2639--2639", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22209", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2009", } @Article{Anonymous:2009:LPa, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "109", number = "12", pages = "2640--2646", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22210", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2009", } @Article{Navrotsky:2009:EON, author = "Alexandra Navrotsky", title = "Energetics of oxide nanoparticles", journal = j-IJQC, volume = "109", number = "12", pages = "2647--2657", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21981", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2009", } @Article{Kowada:2009:TCE, author = "Y. Kowada and W. Nishitani and K. Ogasawara", title = "Total cluster energy calculation of lithium ion conductors by the {DV-$ X_\alpha $} method", journal = j-IJQC, volume = "109", number = "12", pages = "2658--2663", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22084", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Fukushima:2009:GQM, author = "Kimichika Fukushima", title = "A {Gaussian} quadrature method for total energy analysis in electronic state calculations", journal = j-IJQC, volume = "109", number = "12", pages = "2664--2671", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22154", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Ogasawara:2009:FPC, author = "K. Ogasawara and A. Chaya and S. Watanabe and H. Yoshida", title = "First-principles calculation of magnetic circular dichroism of transition-metal {L$_{2, 3}$}-edge {X}-ray absorption near-edge structures", journal = j-IJQC, volume = "109", number = "12", pages = "2672--2676", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22239", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2009", } @Article{Ishimoto:2009:RMM, author = "Takayoshi Ishimoto and Masanori Tachikawa and Umpei Nagashima", title = "Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect", journal = j-IJQC, volume = "109", number = "12", pages = "2677--2694", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22069", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Morishita:2009:FEI, author = "M. Morishita and H. Yamamoto and S. Shikada and M. Kusumoto and Y. Matsumoto and A. Onoue and N. Nishimura and H. Ohtani", title = "Formation energies of the intermetallic compounds at the ground and thermally excited states determined by the ab initio energetic calculation and calorimetric measurement", journal = j-IJQC, volume = "109", number = "12", pages = "2695--2705", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22060", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Akama:2009:ETD, author = "Tomoko Akama and Masato Kobayashi and Hiromi Nakai", title = "Electronic temperature in divide-and-conquer electronic structure calculation revisited: {Assessment} and improvement of self-consistent field convergence", journal = j-IJQC, volume = "109", number = "12", pages = "2706--2713", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22229", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Guo:2009:ISN, author = "Jinghua Guo", title = "Interface science in nanoparticles: {An} electronic structure view of photon-in\slash photon-out soft-{X}-ray spectroscopy", journal = j-IJQC, volume = "109", number = "12", pages = "2714--2721", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22174", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Shimomura:2009:HRS, author = "Kenta Shimomura and Yasuji Muramatsu and Jonathan D. Denlinger and Eric M. Gullikson", title = "High-resolution soft {X}-ray spectral analysis in the {C $K$} region of titanium carbide using the {DV-$ X_\alpha $} molecular orbital method", journal = j-IJQC, volume = "109", number = "12", pages = "2722--2727", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22082", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Amano:2009:ESC, author = "Taiji Amano and Yasuji Muramatsu", title = "Electronic structure calculations of carbon nanohorns for their chemical state analysis using soft {X}-ray spectroscopy", journal = j-IJQC, volume = "109", number = "12", pages = "2728--2733", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22040", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2009", } @Article{Ishii:2009:SSM, author = "Tomohiko Ishii and Shino Tsuboi and Shohei Yukinari and Genta Sakane and Masahiro Yamashita and Brian K. Breedlove", title = "{$2$D} spectrochemical series of {ML$_6$} metal complexes for controlling the ligand field splitting", journal = j-IJQC, volume = "109", number = "12", pages = "2734--2743", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22044", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Suzuki:2009:CES, author = "Chikashi Suzuki and Tsuyoshi Nishi and Masami Nakada and Mitsuo Akabori and Masaru Hirata and Yoshiyuki Kaji", title = "Calculation of the electronic structure of {AmO$_2$} and {Pr$_6$O$_{11}$} for {XANES} analysis with redox property", journal = j-IJQC, volume = "109", number = "12", pages = "2744--2752", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22191", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Kowada:2009:FSP, author = "Y. Kowada and S. Noma and K. Ogasawara", title = "Fluorescence spectra of {Pr$^{3+}$} ions in phosphate materials calculated by the {DVME} method", journal = j-IJQC, volume = "109", number = "12", pages = "2753--2757", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22138", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2009", } @Article{Mizuno:2009:ILD, author = "Masataka Mizuno and Hideki Araki and Yasuharu Shirai", title = "Investigation of lattice defects in {LaNi$_5$} by positron annihilation spectroscopy and first-principles calculations", journal = j-IJQC, volume = "109", number = "12", pages = "2758--2763", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22080", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2009", } @Article{Hayafuji:2009:LED, author = "Yoshinori Hayafuji and Kengo Ohmori and Kazushi Igei and Nobuo Kambara", title = "Light emission due to the quantum confinement of carriers in silicon-based nanostructures", journal = j-IJQC, volume = "109", number = "12", pages = "2764--2772", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22279", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Takashima:2009:DSE, author = "Akito Takashima and Toshiaki Nishii and Jun Onoe", title = "{DV-$ X_\alpha $} study on the electronic structure of {C$_{120}$} isomers derived from the general {Stone--Wales} rearrangement", journal = j-IJQC, volume = "109", number = "12", pages = "2773--2779", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22100", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2009", } @Article{Fujiwara:2009:MOS, author = "Yasuhiro Fujiwara and Tomohiko Yoshioka and Junzo Tanaka", title = "Molecular orbital study on a mechanism of adhesion between carbides and optical glass with high refractive index", journal = j-IJQC, volume = "109", number = "12", pages = "2780--2787", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22122", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Sugihara:2009:HTP, author = "Sunao Sugihara and Chikashi Suzuki and Ryohei Kameya", title = "High thermoelectric performance of metal-substituted samples of {$ \alpha $-Fe$_2$O$_3$} and computation of their electronic structures by the {DV-$ X_\alpha $} method", journal = j-IJQC, volume = "109", number = "12", pages = "2788--2792", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22282", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Hirate:2009:QAU, author = "H. Hirate and Y. Saito and I. Nakaya and H. Sawai and Y. Shinzato and H. Yukawa and M. Morinaga and T. Baba and H. Nakai", title = "Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of {MgH$_2$}", journal = j-IJQC, volume = "109", number = "12", pages = "2793--2800", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22075", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "11 May 2009", } @Article{Sabin:2009:FHF, author = "John R. Sabin and N. Yngve {\"O}hrn", title = "{Frank E. Harris}: The first 80 years", journal = j-IJQC, volume = "109", number = "13", pages = "2801--2801", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22188", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Anonymous:2009:SPA, author = "Anonymous", title = "A short photo album of {Frank Harris}", journal = j-IJQC, volume = "109", number = "13", pages = "2802--2802", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22258", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Anonymous:2009:FHL, author = "Anonymous", title = "{Frank E. Harris}: List of Publications", journal = j-IJQC, volume = "109", number = "13", pages = "2803--2816", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22189", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Taylor:2009:FHB, author = "Howard S. Taylor", title = "{Frank Harris}: The {Berkeley} years---{A} personal memoir", journal = j-IJQC, volume = "109", number = "13", pages = "2817--2820", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22173", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Apr 2009", } @Article{Monkhorst:2009:MAF, author = "Hendrik J. Monkhorst", title = "My association with {Frank Harris}: {An} arc of forty-four years", journal = j-IJQC, volume = "109", number = "13", pages = "2821--2825", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22115", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Temme:2009:LAF, author = "Nico M. Temme", title = "The leaky aquifer function revisited", journal = j-IJQC, volume = "109", number = "13", pages = "2826--2830", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22130", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Zivkovic:2009:EMT, author = "Tomislav P. {\v{Z}}ivkovi{\'c}", title = "Exact mathematical treatment of the modifications of finite-dimensional quantum systems", journal = j-IJQC, volume = "109", number = "13", pages = "2831--2859", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22227", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Brandas:2009:TCS, author = "Erkki J. Br{\"a}ndas", title = "A theorem for complex symmetric matrices revisited", journal = j-IJQC, volume = "109", number = "13", pages = "2860--2865", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22097", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "12 Mar 2009", } @Article{Linderberg:2009:SRC, author = "Jan Linderberg", title = "Separable representations of the {Coulomb} interaction", journal = j-IJQC, volume = "109", number = "13", pages = "2866--2871", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22208", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Przybytek:2009:IOF, author = "Michal Przybytek and Bogumil Jeziorski and Krzysztof Szalewicz", title = "Infinite-order functional for nonlinear parameters optimization in explicitly correlated coupled cluster theory", journal = j-IJQC, volume = "109", number = "13", pages = "2872--2884", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22214", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Huntington:2009:IHT, author = "Lee M. J. Huntington and Marcel Nooijen", title = "An {SO(4)} invariant {Hamiltonian} and the two-body bound state. {I}: {Coulomb} interaction between two spinless particles", journal = j-IJQC, volume = "109", number = "13", pages = "2885--2896", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22206", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Kryachko:2009:FSC, author = "Eugene S. Kryachko", title = "Few sketches on connections between the {Riccati} and {Ermakov--Milne--Pinney} equations", journal = j-IJQC, volume = "109", number = "13", pages = "2897--2902", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22259", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Karwowski:2009:EDS, author = "Jacek Karwowski and Grzegorz Pestka", title = "Energy-dependent scaling of the {Dirac} equation", journal = j-IJQC, volume = "109", number = "13", pages = "2903--2908", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22240", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Eliav:2009:IHH, author = "Ephraim Eliav and Anastasia Borschevsky and K. R. Shamasundar and Sourav Pal and Uzi Kaldor", title = "Intermediate {Hamiltonian Hilbert} space coupled cluster method: {Theory} and pilot application", journal = j-IJQC, volume = "109", number = "13", pages = "2909--2915", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22155", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Kunikeev:2009:NSA, author = "Sharif Kunikeev and David L. Freeman and J. D. Doll", title = "A numerical study of the asymptotic convergence characteristics of partial averaged and reweighted {Fourier} path integral methods", journal = j-IJQC, volume = "109", number = "13", pages = "2916--2925", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22241", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Hoggan:2009:GTE, author = "Philip E. Hoggan", title = "General two-electron exponential type orbital integrals in polyatomics without orbital translations", journal = j-IJQC, volume = "109", number = "13", pages = "2926--2932", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22128", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Sabin:2009:ARS, author = "John R. Sabin and Jens Oddershede", title = "An analytical representation of shell corrections for stopping power", journal = j-IJQC, volume = "109", number = "13", pages = "2933--2936", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22126", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Micha:2009:CRG, author = "David A. Micha", title = "Chemical reactions in the gas phase and in condensed matter: {From} wavefunctions to density operators", journal = j-IJQC, volume = "109", number = "13", pages = "2937--2942", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22212", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Trickey:2009:CKS, author = "S. B. Trickey and V. V. Karasiev and R. S. Jones", title = "Conditions on the {Kohn--Sham} kinetic energy and associated density", journal = j-IJQC, volume = "109", number = "13", pages = "2943--2952", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22312", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "3 Jun 2009", } @Article{Shimazaki:2009:BZI, author = "Tomomi Shimazaki and So Hirata", title = "On the {Brillouin}-zone integrations in second-order many-body perturbation calculations for extended systems of one-dimensional periodicity", journal = j-IJQC, volume = "109", number = "13", pages = "2953--2959", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22176", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Fripiat:2009:ECE, author = "Joseph G. Fripiat and Joseph Delhalle", title = "Efficient calculation of the exchange in the {Fourier} representation of {HF-LCAO-CO} equations for {1D} periodic systems", journal = j-IJQC, volume = "109", number = "13", pages = "2960--2967", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22104", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Talman:2009:NOF, author = "J. D. Talman and J. Delhalle and J. G. Fripiat", title = "Numerical orbital {Fourier} space approach to polymer band-structure calculations", journal = j-IJQC, volume = "109", number = "13", pages = "2968--2977", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22161", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Zhou:2009:KIM, author = "Bo Zhou and Nenad Trinajsti{\'c}", title = "The {Kirchhoff} index and the matching number", journal = j-IJQC, volume = "109", number = "13", pages = "2978--2981", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21915", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Oct 2008", } @Article{Randic:2009:SLG, author = "Milan Randi{\'c} and Marjan Vra{\v{c}}ko and Marjana Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}", title = "Spectrum-like graphical representation of {RNA} secondary structure", journal = j-IJQC, volume = "109", number = "13", pages = "2982--2995", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22175", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Cherkes:2009:SHS, author = "Ira Cherkes and Shachar Klaiman and Nimrod Moiseyev", title = "Spanning the {Hilbert} space with an even tempered {Gaussian} basis set", journal = j-IJQC, volume = "109", number = "13", pages = "2996--3002", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22090", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Kaijser:2009:WQC, author = "Per Kaijser", title = "Will quantum chemistry benefit from quantum computers?", journal = j-IJQC, volume = "109", number = "13", pages = "3003--3007", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22062", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Apr 2009", } @Article{Beebe:2009:NML, author = "Nelson H. F. Beebe", title = "A new math library", journal = j-IJQC, volume = "109", number = "13", pages = "3008--3025", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22266", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", abstract = "The design and development of a new mathematical function library is described. The library extends programming support to decimal, as well as binary, arithmetic, and aims to influence the future evolution of floating-point support in programming languages, libraries, and hardware. It encourages and facilitates research in new computer-arithmetic designs, and the analysis and comparison of historical ones.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", keywords = "binary arithmetic; computer arithmetic; decimal arithmetic; elementary functions; floating-point arithmetic; hexadecimal arithmetic; input/output conversions; integer arithmetic; interpreted languages; mathematical software library; number bases; octuple-precision arithmetic; pair-precision arithmetic; programming languages; scripting languages; special functions; wobbling precision", onlinedate = "29 Jun 2009", pagecount = "15", remark = "Submitted 28 January 2009; accepted 17 March 2009.", } @Article{Maiti:2009:DDF, author = "Buddhadev Maiti and Patrick M. McLaurin and Raymond Sadeghi and S. Ajith Perera and Jorge A. Morales", title = "Dynamics for the dynamic {Frank Harris}: {Exploring H$^+$} + {CF$_4$} at {E$_{lab}$} = 20 and 30 {eV}", journal = j-IJQC, volume = "109", number = "13", pages = "3026--3035", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22205", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Guevara:2009:AFP, author = "Nicolais L. Guevara and Frank E. Harris and Alexander V. Turbiner", title = "An accurate few-parameter ground state wave function for the lithium atom", journal = j-IJQC, volume = "109", number = "13", pages = "3036--3040", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22217", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Cruz:2009:SCS, author = "Salvador A. Cruz and Ricardo Col{\'\i}n-Rodr{\'\i}guez", title = "Spheroidal confinement of a single electron and of the hydrogen atom, the {H} and {HeH$^{++}$} molecular ions with arbitrary nuclear positions along the major axis", journal = j-IJQC, volume = "109", number = "13", pages = "3041--3054", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22257", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Paulus:2009:AMI, author = "Beate Paulus and Krzysztof Rosciszewski", title = "Application of the method of increments to the adsorption of {H$_2$S} on graphene", journal = j-IJQC, volume = "109", number = "13", pages = "3055--3062", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22233", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Stolterfoht:2009:SOC, author = "N. Stolterfoht and R. Cabrera-Trujillo and P. S. Krsti{\'c} and Y. {\"O}hrn and E. Deumens and J. R. Sabin", title = "Stueckelberg oscillations in the charge transfer into the n = 2 and n = 3 shells of {He$^2$} on collision with {H}", journal = j-IJQC, volume = "109", number = "13", pages = "3063--3074", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22149", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Dufty:2009:QPD, author = "James Dufty and Sandipan Dutta and Michael Bonitz and Alexei Filinov", title = "Quantum potential for diffraction and exchange effects", journal = j-IJQC, volume = "109", number = "13", pages = "3082--3092", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22234", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Xu:2009:HUD, author = "Bing Xu and Qian-Shu Li and Yaoming Xie and R. Bruce King and Henry F. {Schaefer III}", title = "The highly unsaturated dimetal hexacarbonyls of manganese and rhenium: {Alternatives} to a formal metal--metal quintuple bond", journal = j-IJQC, volume = "109", number = "13", pages = "3082--3092", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22150", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Randic:2009:IAC, author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Dra{\v{z}}en Viki{\'c}-Topi{\'c} and Dejan Plav{\v{s}}i{\'c}", title = "On intramolecular average {$^{13}$C} chemical shift in nonanes", journal = j-IJQC, volume = "109", number = "13", pages = "3093--3102", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22116", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2009", } @Article{Champagne:2009:PSH, author = "Beno{\^\i}t Champagne and Bernard Kirtman", title = "Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled {M{\o}ller--Plesset} second-order method", journal = j-IJQC, volume = "109", number = "13", pages = "3103--3111", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22177", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Byrd:2009:PES, author = "Jason N. Byrd and John A. {Montgomery, Jr.} and H. Harvey Michels and Robin C{\^o}t{\'e}", title = "Potential energy surface of the {1$^2$A$ \prime $} {Li$_2$} + {Li} doublet ground state", journal = j-IJQC, volume = "109", number = "13", pages = "3112--3119", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22063", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "21 Apr 2009", } @Article{Smuczynska:2009:ELC, author = "Sylwia Smuczy{\'n}ska and Jack Simons", title = "Effects of local {Coulomb} potentials on acid and base protonation--deprotonation rates and equilibria", journal = j-IJQC, volume = "109", number = "13", pages = "3120--3130", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22230", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Corn:2009:IAC, author = "Brittany Corn and Svetlana A. Malinovskaya", title = "An ab initio analysis of charge redistribution upon isomerization of retinal in rhodopsin and bacteriorhodopsin", journal = j-IJQC, volume = "109", number = "13", pages = "3131--3141", day = "5", month = nov, year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22192", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:47 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Apr 2009", } @Article{Wang:2009:P, author = "Yan Alexander Wang and Erkki J. Br{\"a}ndas and Jean Maruani", title = "Preface", journal = j-IJQC, volume = "109", number = "14", pages = "3143--3144", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22380", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jul 2009", } @Article{Anonymous:2009:LPb, author = "Anonymous", title = "List of participants", journal = j-IJQC, volume = "109", number = "14", pages = "3145--3170", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22379", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jul 2009", } @Article{Morales:2009:IPS, author = "J. Morales and G. Ovando and J. J. Pe{\~n}a and G. Ares de Parga", title = "Isospectral potentials for the {Schr{\"o}dinger} equation with a position-dependent mass: {Free}-particle potential model", journal = j-IJQC, volume = "109", number = "14", pages = "3171--3177", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22218", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Alcoba:2009:CCS, author = "D. R. Alcoba and C. Valdemoro and L. M. Tel and E. P{\'e}rez-Romero", title = "The correlation contracted {Schr{\"o}dinger} equation: {An} accurate solution of the {$G$}-particle-hole hypervirial", journal = j-IJQC, volume = "109", number = "14", pages = "3178--3190", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21943", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Reinhardt:2009:CDW, author = "Peter Reinhardt and Philip E. Hoggan", title = "Cusps and derivatives for wave-functions expanded in {Slater} orbitals: {A} density study", journal = j-IJQC, volume = "109", number = "14", pages = "3191--3198", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22156", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 May 2009", } @Article{Zhang:2009:UDV, author = "Yu Adam Zhang and Yan Alexander Wang", title = "Are the unconventional density variations really unconventional?", journal = j-IJQC, volume = "109", number = "14", pages = "3199--3216", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22330", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Aug 2009", } @Article{Mohazab:2009:SAU, author = "Ali R. Mohazab and Steven S. Plotkin", title = "Structural alignment using the generalized {Euclidean} distance between conformations", journal = j-IJQC, volume = "109", number = "14", pages = "3217--3228", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22347", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jul 2009", } @Article{Yuen:2009:IRQ, author = "Wai Kong Yuen and Daniel G. Oblinsky and Robert D. Giacometti and Stuart M. Rothstein", title = "Improving reptation quantum {Monte Carlo}", journal = j-IJQC, volume = "109", number = "14", pages = "3229--3234", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22134", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 Apr 2009", } @Article{Zeng:2009:CNM, author = "Tao Zeng and Hirotoshi Mori and Eisaku Miyoshi and Mariusz Klobukowski", title = "Calibration of new model core potentials for main group elements", journal = j-IJQC, volume = "109", number = "14", pages = "3235--3245", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22120", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Krykunov:2009:UEE, author = "Mykhaylo Krykunov and Tom Ziegler", title = "On the use of the exact exchange optimized effective potential method for static response properties", journal = j-IJQC, volume = "109", number = "14", pages = "3246--3258", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21937", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Reinhardt:2009:NIB, author = "P. Reinhardt and J.-P. Piquemal", title = "New intermolecular benchmark calculations on the water dimer: {SAPT} and supermolecular {post-Hartree--Fock} approaches", journal = j-IJQC, volume = "109", number = "14", pages = "3259--3267", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22299", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2009", } @Article{Piecuch:2009:LEC, author = "Piotr Piecuch and Jeffrey R. Gour and Marta W{\l}och", title = "Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: {Review} of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches", journal = j-IJQC, volume = "109", number = "14", pages = "3268--3304", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22367", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2009", } @Article{Li:2009:EDP, author = "Xiangzhu Li and Josef Paldus", title = "Energetics of 1,n-didehydro-polyene diradicals and performance of reduced multireference coupled-cluster method", journal = j-IJQC, volume = "109", number = "14", pages = "3305--3314", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22186", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Kitagawa:2009:BDB, author = "Yasutaka Kitagawa and Yasuyuki Nakanishi and Toru Saito and Takashi Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi", title = "{BS} {DFT} and {BS HDFT} studies of {Cr Cr} sextuple bond from the viewpoint of electron correlation effects", journal = j-IJQC, volume = "109", number = "14", pages = "3315--3324", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21953", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 Feb 2009", } @Article{Malinovskaya:2009:OPT, author = "S. V. Malinovskaya and A. V. Glushkov and O. Yu. Khetselius and A. A. Svinarenko and E. V. Mischenko and T. A. Florko", title = "Optimized perturbation theory scheme for calculating the interatomic potentials and hyperfine lines shift for heavy atoms in the buffer inert gas", journal = j-IJQC, volume = "109", number = "14", pages = "3325--3329", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22352", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2009", } @Article{Khetselius:2009:RPT, author = "O. Yu Khetselius", title = "Relativistic perturbation theory calculation of the hyperfine structure parameters for some heavy-element isotopes", journal = j-IJQC, volume = "109", number = "14", pages = "3330--3335", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22269", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Thonhauser:2009:NSP, author = "T. Thonhauser and Davide Ceresoli and Nicola Marzari", title = "{NMR} shifts for polycyclic aromatic hydrocarbons from first-principles", journal = j-IJQC, volume = "109", number = "14", pages = "3336--3342", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21941", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Mar 2009", } @Article{Zurek:2009:NCC, author = "Eva Zurek and Jochen Autschbach", title = "{NMR} computations for carbon nanotubes from first principles: {Present} status and future directions", journal = j-IJQC, volume = "109", number = "14", pages = "3343--3367", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22211", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 May 2009", } @Article{Wang:2009:ODM, author = "Fan Wang and Fei Zhao and Bing-Wu Wang and Ming-Wei Wang and Yuan-Zhu Zhang and Wei Wang and Song Gao and Zhi-Da Chen", title = "Orbital-dependent magnetic properties of molecular cluster containing high-spin {Co(II)} ions", journal = j-IJQC, volume = "109", number = "14", pages = "3368--3378", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22137", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Mitoraj:2009:OTI, author = "Mariusz P. Mitoraj and Hongjuan Zhu and Artur Michalak and Tom Ziegler", title = "On the origin of the {\em trans\/}-influence in square planar $ d^8$-complexes: {A} theoretical study", journal = j-IJQC, volume = "109", number = "14", pages = "3379--3386", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21910", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Oct 2008", } @Article{Guerout:2009:CRE, author = "R. Gu{\'e}rout and P. Sold{\'a}n and M. Aymar and J. Deiglmayr and O. Dulieu", title = "Core repulsion effects in alkali trimers", journal = j-IJQC, volume = "109", number = "14", pages = "3387--3398", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22304", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2009", } @Article{Toutounji:2009:ZPL, author = "Mohamad M. Toutounji", title = "Zero-phonon line profiles in {Markovian} and non-{Markovian} schemes in high-temperature systems: {Applications} to glassy water and ethanol", journal = j-IJQC, volume = "109", number = "14", pages = "3399--3409", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22147", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Guo:2009:GIS, author = "Ya-Hui Guo and Rui-Feng Lu and Ke-Li Han and Guo-Zhong He", title = "Generation of an isolated sub-100 attosecond pulse in a two-color laser field", journal = j-IJQC, volume = "109", number = "14", pages = "3410--3415", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22168", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Tawada:2009:LCP, author = "A. Tawada and K. Sugimori and M. Sano and S. Taniguchi and H. Nagao and K. Nishikawa", title = "Laser control of photodissociation process in diatomic molecule", journal = j-IJQC, volume = "109", number = "14", pages = "3416--3422", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22162", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "14 May 2009", } @Article{Lefebvre:2009:ULI, author = "R. Lefebvre and O. Atabek", title = "Unusual low-intensity regime in laser-induced molecular photodissociation", journal = j-IJQC, volume = "109", number = "14", pages = "3423--3429", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22248", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Rezania:2009:SMM, author = "Vahid Rezania and Jack A. Tuszynski", title = "A stochastic model for microtubule dynamicity involving mixtures of tubulin isotypes", journal = j-IJQC, volume = "109", number = "14", pages = "3430--3440", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21986", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Liu:2009:ISV, author = "Lei Vincent Liu and Wei Quan Tian and Yan Alexander Wang", title = "Ab initio studies of vacancy-defected fullerenes and single-walled carbon nanotubes", journal = j-IJQC, volume = "109", number = "14", pages = "3441--3456", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22298", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2009", } @Article{Phung:2009:ISM, author = "T. V. B. Phung and T. Hashimoto and K. Nishikawa and H. Nagao", title = "Ab-initio studies of magnetic properties of small-sized and cuboctahedral aluminum nanoclusters", journal = j-IJQC, volume = "109", number = "14", pages = "3457--3465", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.21913", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "20 Oct 2008", } @Article{Torres:2009:RGA, author = "Edmanuel Torres and P. Ulrich Biedermann and Alexander T. Blumenau", title = "The role of gold adatoms in self-assembled monolayers of thiol on {Au(111)}", journal = j-IJQC, volume = "109", number = "14", pages = "3466--3472", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22055", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "25 Feb 2009", } @Article{Glushkov:2009:EQC, author = "A. V. Glushkov and P. A. Kondratenko and Ya. I. Lepikh and A. P. Fedchuk and L. Lovett and A. A. Svinarenko", title = "Electrodynamical and quantum-chemical approaches to modeling the electrochemical and catalytic processes on metals, metal alloys, and semiconductors", journal = j-IJQC, volume = "109", number = "14", pages = "3473--3481", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22338", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jun 2009", } @Article{Badasyan:2009:IRN, author = "Artem Badasyan and Zhirong Liu and Hue Sun Chan", title = "Interplaying roles of native topology and chain length in marginally cooperative and noncooperative folding of small protein fragments", journal = j-IJQC, volume = "109", number = "14", pages = "3482--3499", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22272", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "19 May 2009", } @Article{Brandas:2009:MSO, author = "Erkki J. Br{\"a}ndas", title = "Microscopic self-organization and self-referential systems: {A} progress report", journal = j-IJQC, volume = "109", number = "14", pages = "3500--3504", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22377", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "6 Jul 2009", } @Article{Ohrn:2009:I, author = "N. Y. {\"O}hrn and J. R. Sabin", title = "Introduction", journal = j-IJQC, volume = "109", number = "15", pages = "3505--3505", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22437", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "http://www.interscience.wiley.com/jpages/0020-7608; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Jacquemin:2009:ISU, author = "Denis Jacquemin and Ad{\`e}le D. Laurent and Eric A. Perp{\`e}te and Jean-Marie Andr{\'e}", title = "An ab initio simulation of the {UV\slash visible} spectra of {$N$}-benzylideneaniline dyes", journal = j-IJQC, volume = "109", number = "15", pages = "3506--3515", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22303", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "17 Jul 2009", } @Article{Squire:2009:HCP, author = "Richard H. Squire and Norman H. March and Michael L. Booth", title = "{HTSC} cuprate phase diagram using a modified {Boson--Fermion--Gossamer} model describing competing orders, a quantum critical point and possible resonance complex", journal = j-IJQC, volume = "109", number = "15", pages = "3516--3532", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22305", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2009", } @Article{Binning:2009:DST, author = "R. C. {Binning, Jr.} and Daniel E. Bacelo", title = "A {DFT} study of two diiron {(II)} synthetic model compounds and their {diiron(III)} peroxide oxygenation products", journal = j-IJQC, volume = "109", number = "15", pages = "3533--3540", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22350", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2009", } @Article{Zhang:2009:PWA, author = "Yu Zhang and J. L. Whitten", title = "Photoemission into water adsorbed on metals: {Probing} dissociative electron transfer using theory", journal = j-IJQC, volume = "109", number = "15", pages = "3541--3551", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22345", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2009", } @Article{Gidofalvi:2009:ESD, author = "Gergely Gidofalvi and Ron Shepard", title = "The evaluation of spin-density matrices within the graphically contracted function method", journal = j-IJQC, volume = "109", number = "15", pages = "3552--3563", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22320", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "22 Jul 2009", } @Article{Boettger:2009:TZT, author = "Jonathan C. Boettger", title = "Theoretical zero-temperature isotherm and structural phase stability of thorium dioxide", journal = j-IJQC, volume = "109", number = "15", pages = "3564--3569", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22376", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Aug 2009", } @Article{McBride:2009:DIM, author = "Kendra L. McBride and John D. Head", title = "{DFT} investigation of {MoS$_2$} nanoclusters used as desulfurization catalysts", journal = j-IJQC, volume = "109", number = "15", pages = "3570--3582", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22328", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2009", } @Article{Takano:2009:DFS, author = "Yu Takano and Haruki Nakamura", title = "Density functional study of roles of porphyrin ring in electronic structures of heme", journal = j-IJQC, volume = "109", number = "15", pages = "3583--3591", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22431", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Iordanov:2009:SBC, author = "Tzvetelin D. Iordanov and Jesse L. Davis and Art{\"e}m E. Masunov and Andrew Levenson and Olga V. Przhonska and Alexei D. Kachkovski", title = "Symmetry breaking in cationic polymethine dyes, part 1: {Ground} state potential energy surfaces and solvent effects on electronic spectra of streptocyanines", journal = j-IJQC, volume = "109", number = "15", pages = "3592--3601", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22403", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Phung:2009:TSI, author = "Thi Viet Bac Phung and Taihei Hashimoto and Kyoshi Nishikawa and Hidemi Nagao", title = "Theoretical studies on ionization potential of aluminum clusters", journal = j-IJQC, volume = "109", number = "15", pages = "3602--3612", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22361", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "10 Aug 2009", } @Article{Burke:2009:CAI, author = "Luke A. Burke and Paul J. Fazen", title = "Correlation analysis of the interconversion and nitrogen loss reactions of aryl pentazenes and pentazoles derived from aryl diazonium and azide ions", journal = j-IJQC, volume = "109", number = "15", pages = "3613--3618", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22408", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Zakrzewski:2009:SCE, author = "Viatcheslav G. Zakrzewski and Olga Dolgounitcheva and J. V. Ortiz", title = "Strong correlation effects in the electron binding energies of phthalocyanine", journal = j-IJQC, volume = "109", number = "15", pages = "3619--3625", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22360", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2009", } @Article{Byrd:2009:ESL, author = "Jason N. Byrd and John A. {Montgomery, Jr.} and H. Harvey Michels and Robin C{\^o}t{\'e}", title = "Electronic structure of the {Li$_2$ [X\,$^1 \Sigma $] Li [$^2$ p]} excited $^2${A}$^{\prime \prime }$ surface", journal = j-IJQC, volume = "109", number = "15", pages = "3626--3631", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22414", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Nakanishi:2009:EEE, author = "Yasuyuki Nakanishi and Yasutaka Kitagawa and Toru Saito and Yusuke Kataoka and Toru Matsui and Takashi Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Estimation of effective exchange integral value of polyradical systems based on the band calculation", journal = j-IJQC, volume = "109", number = "15", pages = "3632--3640", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22375", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2009", } @Article{Kitagawa:2009:ASP, author = "Yasutaka Kitagawa and Toru Saito and Yasuyuki Nakanishi and Yusuke Kataoka and Mitsuo Shoji and Kenichi Koizumi and Takashi Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Approximately spin-projected {Hessian} for broken symmetry method and stretching frequencies of {F$_2$} and singlet {O$_2$}", journal = j-IJQC, volume = "109", number = "15", pages = "3641--3648", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22407", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Saito:2009:TSC, author = "Toru Saito and Yusuke Kataoka and Yasuyuki Nakanishi and Toru Matsui and Yasutaka Kitagawa and Takashi Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi", title = "Theoretical studies on chemical bonding between {Cu(II)} and oxygen molecule in type 3 copper proteins", journal = j-IJQC, volume = "109", number = "15", pages = "3649--3658", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22429", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Onishi:2009:TSE, author = "Taku Onishi", title = "Theoretical study on the effects of oxygen doping on the lithium ion conductive perovskite-type manganese fluoride of {K$_x$Ba$_{(1 - x) / 2}$MnF$_3$}", journal = j-IJQC, volume = "109", number = "15", pages = "3659--3665", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22344", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2009", } @Article{Babin:2009:ABM, author = "Volodymyr Babin and Vadzim Karpusenka and Mahmoud Moradi and Christopher Roland and Celeste Sagui", title = "Adaptively biased molecular dynamics: {An} umbrella sampling method with a time-dependent potential", journal = j-IJQC, volume = "109", number = "15", pages = "3666--3678", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22413", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Kreye:2009:CBQ, author = "W. C. Kreye and Paul G. Seybold", title = "Correlations between quantum chemical indices and the {pK$_a$ s} of a diverse set of organic phenols", journal = j-IJQC, volume = "109", number = "15", pages = "3679--3684", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22343", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2009", } @Article{Sugimori:2009:IDS, author = "K. Sugimori and H. Kawabe and H. Nagao and K. Nishikawa", title = "Ab initio and {DFT} study of {$^{31}$P-NMR} chemical shifts of sphingomyelin and dihydrosphingomyelin lipid molecule", journal = j-IJQC, volume = "109", number = "15", pages = "3685--3693", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22404", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Ramirez:2009:OPS, author = "Jessica J. Ramirez and Dmitri S. Kilin and David A. Micha", title = "Optical properties of the {Si(111):H} surface with adsorbed {Ag} clusters", journal = j-IJQC, volume = "109", number = "15", pages = "3694--3704", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22436", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Li:2009:ETS, author = "Junwen Li and Thushari Jayasekera and Vincent Meunier and John W. Mintmire", title = "Electronic transport of silicon nanowires with surface defects", journal = j-IJQC, volume = "109", number = "15", pages = "3705--3710", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22342", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2009", } @Article{Patel:2009:TSP, author = "Pansy D. Patel and Ivan A. Mikhailov and Kevin D. Belfield and Art{\"e}m E. Masunov", title = "Theoretical study of photochromic compounds, part 2: {Thermal} mechanism for byproduct formation and fatigue resistance of diarylethenes used as data storage materials", journal = j-IJQC, volume = "109", number = "15", pages = "3711--3722", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22358", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Yamaguchi:2009:TCB, author = "Kizashi Yamaguchi and Syusuke Yamanaka and Hiroshi Isobe and Mitsuo Shoji and Toru Saito and Yasutaka Kitagawa and Mitsutaka Okumura and Jiro Shimada", title = "Theory of chemical bonds in metalloenzymes {XIII}: {Singlet} and triplet diradical mechanisms of hydroxylations with iron-oxo species and {P450} are revisited", journal = j-IJQC, volume = "109", number = "15", pages = "3723--3744", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22348", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2009", } @Article{Yamaguchi:2009:EHF, author = "Kizashi Yamaguchi and Syusuke Yamanaka and Jiro Shimada and Hiroshi Isobe and Toru Saito and Mitsuo Shoji and Yasutaka Kitagawa and Mitsutaka Okumura", title = "Extended {Hartree--Fock} theory of chemical reactions. {IX}. {Diradical} and perepoxide mechanisms for oxygenations of ethylene with molecular oxygen and iron-oxo species are revisited", journal = j-IJQC, volume = "109", number = "15", pages = "3745--3766", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22388", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Crowley:2009:CCS, author = "Michael F. Crowley and Mark J. Williamson and Ross C. Walker", title = "{CHAMBER}: {Comprehensive} support for {CHARMM} force fields within the {AMBER} software", journal = j-IJQC, volume = "109", number = "15", pages = "3767--3772", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22372", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "30 Jul 2009", } @Article{Politzer:2009:EDC, author = "Peter Politzer and Jane S. Murray and Pat Lane and Monica C. Concha", title = "Electrostatically driven complexes of {SiF$_4$} with amines", journal = j-IJQC, volume = "109", number = "15", pages = "3773--3780", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22385", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "13 Aug 2009", } @Article{Bergonzo:2009:PNE, author = "Christina Bergonzo and Arthur J. Campbell and Ross C. Walker and Carlos Simmerling", title = "A partial nudged elastic band implementation for use with large or explicitly solvated systems", journal = j-IJQC, volume = "109", number = "15", pages = "3781--3790", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22405", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Albert:2009:FPE, author = "Victor V. Albert and Nicolais L. Guevara and John R. Sabin and Frank E. Harris", title = "Few-parameter exponentially correlated wavefunctions for the ground state of lithium", journal = j-IJQC, volume = "109", number = "15", pages = "3791--3797", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22425", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Iyengar:2009:CVP, author = "Srinivasan S. Iyengar", title = "Computing vibrational properties in hydrogen-bonded systems using quantum wavepacket ab initio molecular dynamics", journal = j-IJQC, volume = "109", number = "15", pages = "3798--3810", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22417", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2009", } @Article{Yamanaka:2009:RCC, author = "S. Yamanaka and S. Nishihara and K. Nakata and Y. Yonezawa and M. Okumura and T. Takada and H. Nakamura and K. Yamaguchi", title = "Resonating coupled-cluster {CI} approach to ion-radical systems: {Comparison} with the unrestricted coupled-cluster approach", journal = j-IJQC, volume = "109", number = "15", pages = "3811--3818", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22441", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{March:2009:RBM, author = "N. H. March", title = "The relation between magnetization and internal energy for ferromagnets {Fe}, {Ni}, and electron-doped {In$_2$O$_3$ $ \colon $ Cr}, antiferromagnetically ordered {ZnCu$_3$ (OH)$_6$Cl$_2$}, and the layered material {$ \kappa $-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl}", journal = j-IJQC, volume = "109", number = "15", pages = "3819--3826", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22265", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "23 Jul 2009", } @Article{Chun:2009:PBT, author = "Paul W. Chun", title = "{Planck--Benzinger} thermal work function: {Monoclonal antibody--DNA} duplex binding interactions", journal = j-IJQC, volume = "109", number = "15", pages = "3827--3839", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22281", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "29 Jul 2009", } @Article{Harris:2009:BAM, author = "Frank E. Harris", title = "{Bill Adams Memorial Session}", journal = j-IJQC, volume = "109", number = "15", pages = "3840--3840", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22434", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Vergenz:2009:RBA, author = "Robert Vergenz", title = "Remembering {Bill Adams}", journal = j-IJQC, volume = "109", number = "15", pages = "3841--3843", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22432", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Adams:2009:CRP, author = "William H. Adams", title = "Convergence radii of the polarization expansion of intermolecular potentials", journal = j-IJQC, volume = "109", number = "15", pages = "3844--3857", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22411", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "27 Aug 2009", } @Article{Kutzelnigg:2009:HMB, author = "Werner Kutzelnigg", title = "How many-body perturbation theory {(MBPT)} has changed quantum chemistry", journal = j-IJQC, volume = "109", number = "15", pages = "3858--3884", month = "????", year = "2009", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22384", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 14:40:48 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "26 Aug 2009", } @Article{Mathar:2010:EMC, author = "Richard J. Mathar", title = "Erratum: {Mutual} conversion of three flavors of {Gaussian} type orbitals", journal = j-IJQC, volume = "110", number = "4", pages = "962--962", day = "15", month = mar, year = "2010", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22353", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 15:20:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See \cite{Mathar:2002:MCT}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "5 Jun 2009", } @Article{Isaev:2010:EPP, author = "Alexander Isaev and Tapas Kar and Steve Scheiner", title = "Erratum: {Periodicity} in proton conduction along a {H}-bonded chain. {Application} to biomolecules", journal = j-IJQC, volume = "110", number = "5", pages = "1136--1136", month = apr, year = "2010", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22141", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 15:20:02 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See \cite{Isaev:2008:PPC}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Apr 2009", } @Article{Karwowski:2010:EIP, author = "Jacek Karwowski", title = "Erratum: {Inverse} problems in quantum chemistry", journal = j-IJQC, volume = "110", number = "10", pages = "2004--2004", day = "15", month = aug, year = "2010", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22443", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 15:20:03 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See \cite{Karwowski:2009:IPQ}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Sep 2009", } @Article{Randic:2011:ERS, author = "Milan Randi{\'c} and Alexandru T. Balaban", title = "Erratum: {Ring} signatures for benzenoids with up to seven rings, {Part} 1: {Catacondensed} systems", journal = j-IJQC, volume = "111", number = "12", pages = "3252--3253", month = oct, year = "2011", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22550", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 15:40:11 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See \cite{Randic:2008:RSBa}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Nov 2010", } @Article{Rolik:2011:EMM, author = "Zolt{\'a}n Rolik and {\'A}gnes Szabados", title = "Erratum: {Multipartitioning M{\o}ller--Plesset} perturbation theory: {Size}-extensivity at third order and symmetry conservation", journal = j-IJQC, volume = "111", number = "14", pages = "3992--3992", day = "15", month = nov, year = "2011", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22677", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Sat Oct 1 15:40:12 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib", note = "See \cite{Rolik:2009:MMP}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "2 Jun 2010", } @Article{Balaban:2012:ERS, author = "Alexandru T. Balaban and Milan Randi{\'c}", title = "Erratum: {Ring} signatures for benzenoids with up to seven rings, {Part} 2: {Pericondensed} systems", journal = j-IJQC, volume = "112", number = "10", pages = "2342--2342", day = "15", month = may, year = "2012", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.22989", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Wed Apr 4 10:33:49 MDT 2012", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Balaban:2008:RSBb}.", acknowledgement = ack-nhfb, journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/", onlinedate = "16 Nov 2010", } %%% ==================================================================== %%% Cross-referenced entries, and reviewed books, must come last, and %%% are sorted by year, then by citation label: @Article{March:1987:EPD, author = "N. H. March", title = "Effective potential determining one-dimensional {Slater} sum in independent-particle theory", journal = j-J-MATH-PHYS, volume = "28", number = "12", pages = "2973--2974", month = dec, year = "1987", CODEN = "JMAPAQ", ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427", ISSN-L = "0022-2488", MRclass = "82A99 (82A30)", MRnumber = "88m:82054", MRreviewer = "Mircea Crisan", bibdate = "Fri Jan 2 07:23:17 MST 1998", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/jmathphys1985.bib", acknowledgement = ack-nhfb, } @Article{March:1987:EDS, author = "N. H. March", title = "Electron density and {Slater} sum of a semi-infinite electron gas in $d$ dimensions", journal = j-J-MATH-PHYS, volume = "28", number = "12", pages = "2975--2976", month = dec, year = "1987", CODEN = "JMAPAQ", ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427", ISSN-L = "0022-2488", MRclass = "81H99 (82A15 82A97)", MRnumber = "88m:81158", MRreviewer = "Mircea Crisan", bibdate = "Fri Jan 2 07:23:17 MST 1998", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/jmathphys1985.bib", acknowledgement = ack-nhfb, } @Article{March:1999:SSC, author = "N. H. March and L. M. Nieto and C. Amovilli and L. C. Balb{\'a}s and M. L. Glasser", title = "{Slater} sum for central field problems characterized by its $s$-wave component alone", journal = j-J-MATH-PHYS, volume = "40", number = "6", pages = "2671--2679", month = jun, year = "1999", CODEN = "JMAPAQ", DOI = "https://doi.org/10.1063/1.532722", ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427", ISSN-L = "0022-2488", bibdate = "Wed Oct 26 07:32:49 MDT 2011", bibsource = "http://www.aip.org/ojs/jmp.html; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/jmathphys1995.bib", URL = "http://jmp.aip.org/resource/1/jmapaq/v40/i6/p2671_s1", acknowledgement = ack-nhfb, pagecount = "9", } @Article{Howard:2004:SSO, author = "I. A. Howard and A. Minguzzi and N. H. March and M. P. Tosi", title = "{Slater} sum for the one-dimensional $ \sech^2 $ potential in relation to the kinetic energy density", journal = j-J-MATH-PHYS, volume = "45", number = "6", pages = "2411--2419", month = jun, year = "2004", CODEN = "JMAPAQ", DOI = "https://doi.org/10.1063/1.1745126", ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427", ISSN-L = "0022-2488", bibdate = "Tue Oct 25 18:16:54 MDT 2011", bibsource = "http://www.aip.org/ojs/jmp.html; https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; https://www.math.utah.edu/pub/tex/bib/jmathphys2000.bib", URL = "http://jmp.aip.org/resource/1/jmapaq/v45/i6/p2411_s1", abstract = "In earlier work on the one-dimensional $ \sech^2 $ potential energy [I. A. Howard and N. H. March, Int. J. Quantum Chem. 91, 119 (2003)] it has been shown that both electron density $ \rho (x) $ and kinetic energy $ t(x) $ are low-order polynomials in the potential $ V(x) $, for a small number of bound states. Here all attention is focused on the continuum states for the $ \sech^2 $ potential with a single bound state. The tool employed is the Slater sum, which satisfies a partial differential equation. This is first solved explicitly for the bound state, and then the solution is generalized to apply to the continuum. Again, considerable simplification is exhibited for this specific choice of potential. A brief discussion is included of a central $ \sech^2 (r) $ potential.", acknowledgement = ack-nhfb, onlinedate = "14 May 2004", pagecount = "9", } @Book{Kaplan:2006:IIP, author = "I. G. (Ilya Grigorievich) Kaplan", title = "Intermolecular interactions: physical picture, computational methods, model potentials", publisher = pub-WILEY, address = pub-WILEY:adr, pages = "xii + 367", year = "2006", ISBN = "0-470-86332-3 (hardcover)", ISBN-13 = "978-0-470-86332-9 (hardcover)", LCCN = "QD461 .K29713 2006", bibdate = "Wed Oct 5 10:21:13 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib; z3950.loc.gov:7090/Voyager", URL = "http://www.loc.gov/catdir/enhancements/fy0622/2005021486-d.html; http://www.loc.gov/catdir/toc/ecip0516/2005021486.html", acknowledgement = ack-nhfb, subject = "Molecular dynamics; Intermolecular forces", }