%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "1.07", %%% date = "12 June 2023", %%% time = "11:36:08 MDT", %%% filename = "jcomputchem2000.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 = "http://www.math.utah.edu/~beebe", %%% checksum = "49236 50805 191606 2061590", %%% email = "beebe at math.utah.edu, beebe at acm.org, %%% beebe at computer.org (Internet)", %%% codetable = "ISO/ASCII", %%% keywords = "bibliography; BibTeX; Journal of Computational %%% Chemistry", %%% license = "public domain", %%% supported = "yes", %%% docstring = "This is a COMPLETE bibliography of the %%% journal Journal of Computational Chemistry %%% (CODEN JCCHDD, ISSN 0192-8651 (print), %%% 1096-987X (electronic)) which began with %%% volume 1, number 1, in Spring 1980. The %%% journal is published by Wiley. %%% %%% This file covers 2000--2009; other decades %%% are covered in the companion bibliographies %%% jcomputchem1980.bib, jcomputchem1990.bib, and %%% jcomputchem2010.bib. %%% %%% The publisher has World Wide Web sites for %%% the journal at %%% %%% http://www.interscience.wiley.com/jpages/0192-8651 %%% http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X %%% http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues %%% %%% with data for 1980--date. %%% %%% At version 1.07, the COMPLETE year coverage looked %%% like this: %%% %%% 1998 ( 2) 2004 ( 205) 2010 ( 0) %%% 1999 ( 1) 2005 ( 174) 2011 ( 2) %%% 2000 ( 130) 2006 ( 187) 2012 ( 5) %%% 2001 ( 178) 2007 ( 258) 2013 ( 1) %%% 2002 ( 166) 2008 ( 271) %%% 2003 ( 205) 2009 ( 263) %%% %%% Article: 2044 %%% Book: 3 %%% Proceedings: 1 %%% %%% Total entries: 2048 %%% %%% Spelling has been verified with the UNIX %%% spell and GNU ispell programs using the %%% exception dictionary stored in the companion %%% file with extension .sok. %%% %%% BibTeX citation tags are uniformly chosen %%% as name:year:abbrev, where name is the %%% family name of the first author or editor, %%% year is a 4-digit number, and abbrev is a %%% 3-letter condensation of important title %%% words. Citation tags were automatically %%% generated by software developed for the %%% BibNet Project. %%% %%% In this bibliography, entries are sorted in %%% publication order within each journal, %%% using bibsort -byvolume. %%% %%% 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.", %%% } %%% ==================================================================== %%% Provide a fallback of Polish ogonok accent to cedilla, and another %%% macro, if necessary @Preamble{ "\ifx \stack \undefined \def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}} \fi" # "\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi" # "\ifx \undefined \circled \def \circled #1{(#1)}\fi" # "\ifx \undefined \cprime \def \cprime {$\mathsurround=0pt '$}\fi" # "\ifx \undefined \Dbar \def \Dbar {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi" # "\ifx \undefined \k \let \k = \c \fi" # "\ifx \undefined \mathbb \def \mathbb #1{{\bf #1}}\fi" # "\ifx \undefined \mathcal \def \mathcal #1{{\cal #1}}\fi" # "\ifx \undefined \mathrm \def \mathrm #1{{\rm #1}}\fi" # "\ifx \undefined \reg \def \reg {\circled{R}}\fi" # "\ifx \undefined \TM \def \TM {${}^{\sc TM}$} \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|http://www.math.utah.edu/~beebe/|"} %%% ==================================================================== %%% Journal abbreviations: @String{j-J-COMPUT-CHEM = "Journal of Computational Chemistry"} %%% ==================================================================== %%% Publishers and their addresses: @String{pub-WI = "Wiley-In{\-}ter{\-}sci{\-}ence"} @String{pub-WI:adr = "New York, NY, USA"} @String{pub-WILEY = "John Wiley"} @String{pub-WILEY:adr = "New York, NY, USA"} %%% ==================================================================== %%% Bibliography entries, sorted in publication order, with %%% `bibsort -byvolume': @Article{Forester:1998:SRR, author = "Timothy R. Forester and William Smith", title = "{SHAKE}, rattle, and roll: {Efficient} constraint algorithms for linked rigid bodies", journal = j-J-COMPUT-CHEM, volume = "19", number = "1", pages = "102--111", day = "15", month = jan, year = "1998", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<102::AID-JCC9>3.0.CO;2-T", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Forester:2000:ESR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 1998", } @Article{Drablos:2000:ISC, author = "Finn Drabl{\o}s", title = "Ab initio simulation of chemical shift effects from metal ion binding in {Bacitracin A}", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "1--7", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<1::AID-JCC1>3.0.CO;2-D", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Bour:2000:CHF, author = "Petr Bou{\v{r}}", title = "Comparison of {Hartree--Fock} and {Kohn--Sham} determinants as wave functions", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "8--16", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<8::AID-JCC2>3.0.CO;2-Q", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Schuurmann:2000:PHL, author = "Gerrit Sch{\"u}{\"u}rmann", title = "Prediction of {Henry}'s law constant of benzene derivatives using quantum chemical continuum-solvation models", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "17--34", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{delRio:2000:TSR, author = "E. del R{\'\i}o and R. L{\'o}pez and M. I. Men{\'e}ndez and T. L. Sordo", title = "A theoretical study of the reaction of {HCO$^+$} with {C$_2$H$_2$}", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "35--42", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<35::AID-JCC4>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Mercero:2000:QMC, author = "Jose M. Mercero and Paul Barrett and Cheuk W. Lam and Joseph E. Fowler and Jesus M. Ugalde and Lee G. Pedersen", title = "Quantum mechanical calculations on phosphate hydrolysis reactions", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "43--51", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<43::AID-JCC5>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Izzo:2000:OCI, author = "Roberto Izzo and Martin Klessinger", title = "Optimization of conical intersections using the semiempirical {MNDOC--CI} method with analytic gradients", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "52--62", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<52::AID-JCC6>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Vicens:2000:DFS, author = "Marie C. Vicens and Gustavo E. L{\'o}pez", title = "Density functional studies of cation--water complexes", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "63--68", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<63::AID-JCC7>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Baker:2000:EGO, author = "Jon Baker and Peter Pulay", title = "Efficient geometry optimization of molecular clusters", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "69--76", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<69::AID-JCC8>3.0.CO;2-G", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Lipkowitz:2000:BRB, author = "Kenny B. Lipkowitz", title = "Book review: {{\booktitle{Encyclopedia of Computational Chemistry}}, P. v. R. Schleyer, editor-in-chief, John Wiley \& Sons, Chichester, UK, 1998, 3,500 pp. \$3,150. ISBN 0-471-96588-X}", journal = j-J-COMPUT-CHEM, volume = "21", number = "1", pages = "77--78", day = "15", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<77::AID-JCC9>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 1999", } @Article{Hinsen:2000:MMT, author = "Konrad Hinsen", title = "The molecular modeling toolkit: a new approach to molecular simulations", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "79--85", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{Foloppe:2000:AAE, author = "Nicolas Foloppe and Alexander D. {MacKerell, Jr.}", title = "All-atom empirical force field for nucleic acids: {I}. {Parameter} optimization based on small molecule and condensed phase macromolecular target data", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "86--104", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<86::AID-JCC2>3.0.CO;2-G", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{MacKerell:2000:AAE, author = "Alexander D. {MacKerell Jr.} and Nilesh K. Banavali", title = "All-atom empirical force field for nucleic acids: {II}. {Application} to molecular dynamics simulations of {DNA} and {RNA} in solution", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "105--120", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<105::AID-JCC3>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{Chiu:2000:CMA, author = "See-Wing Chiu and Michael Clark and Shankar Subramaniam and Eric Jakobsson", title = "Collective motion artifacts arising in long-duration molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "121--131", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<121::AID-JCC4>3.0.CO;2-W", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{Jakalian:2000:FEG, author = "Araz Jakalian and Bruce L. Bush and David B. Jack and Christopher I. Bayly", title = "Fast, efficient generation of high-quality atomic charges. {AM1-BCC} model: {I}. {Method}", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "132--146", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{Morales:2000:PTS, author = "L. B. Morales and R. Gardu{\~n}o-Ju{\'a}rez and J. M. Aguilar-Alvarado and F. J. Riveros-Castro", title = "A parallel tabu search for conformational energy optimization of oligopeptides", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "147--156", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<147::AID-JCC6>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{Forester:2000:ESR, author = "Timothy R. Forester and William Smith", title = "Erratum: {SHAKE}, rattle, and roll: {Efficient} constraint algorithms for linked rigid bodies", journal = j-J-COMPUT-CHEM, volume = "21", number = "2", pages = "157--157", day = "30", month = jan, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<157::AID-JCC7>3.0.CO;2-2", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Forester:1998:SRR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2000", } @Article{Chun:2000:MDM, author = "Hon M. Chun and Carlos E. Padilla and Donovan N. Chin and Masakatsu Watanabe and Valeri I. Karlov and Howard E. Alper and Keto Soosaar and Kim B. Blair and Oren M. Becker and Leo S. D. Caves and Robert Nagle and David N. Haney and Barry L. Farmer", title = "{MBO}({N}){D}: a multibody method for long-time molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "159--184", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<159::AID-JCC1>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2000", } @Article{Sarma:2000:LSY, author = "C. R. Sarma and A. V. V. Nampoothiri", title = "A labeling scheme for young tableaux spanning representations of permutation group {S} ({N})", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "185--190", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<185::AID-JCC2>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2000", } @Article{Bushenkov:2000:AIE, author = "Vladimir A. Bushenkov and J. P. Prates Ramalho and Georgi V. Smirnov", title = "Adsorption integral equation via complex approximation with constraints: the {Langmuir} kernel", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "191--200", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<191::AID-JCC3>3.0.CO;2-X", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2000", } @Article{Kawata:2000:CEC, author = "Masaaki Kawata and Masuhiro Mikami", title = "Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh {Ewald} method and with the fast multipole method", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "201--217", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<201::AID-JCC4>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "fast multipole method", onlinedate = "28 Jan 2000", } @Article{Jenkins:2000:BSC, author = "H. Donald B. Jenkins and Luminita C. Jitariu and Ingo Krossing and Jack Passmore and Reijo Suontamo", title = "Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two {M} to give {M (M = S, Se)}", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "218--226", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<218::AID-JCC5>3.0.CO;2-B", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2000", } @Article{Abu-Awwad:2000:VPB, author = "Fakhr Abu-Awwad and Peter Politzer", title = "Variation of parameters in {Becke-3} hybrid exchange-correlation functional", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "227--238", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<227::AID-JCC6>3.0.CO;2-A", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2000", } @Article{Bubel:2000:MMB, author = "Robert J. Bubel and Warthen Douglass and David P. White", title = "Molecular mechanics-based measures of steric effects: {Customized} code to compute {Ligand} repulsive energies", journal = j-J-COMPUT-CHEM, volume = "21", number = "3", pages = "239--246", month = feb, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<239::AID-JCC7>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2000", } @Article{Ebel:2000:GEM, author = "Denton S. Ebel and Mark S. Ghiorso and Richard O. Sack and Lawrence Grossman", title = "{Gibbs} energy minimization in gas + liquid + solid systems", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "247--256", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<247::AID-JCC1>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{Fores:2000:TCI, author = "Marta For{\'e}s and Miquel Duran and Miquel Sol{\`a} and Ludwik Adamowicz", title = "Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "257--269", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{Mayer:2000:CDC, author = "Bernd Mayer and Giancarlo Marconi", title = "Circular dichroic constrained structure optimization of homoalanine peptides", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "270--281", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<270::AID-JCC3>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{Marechal:2000:TMH, author = "Jean-Didier Mar{\'e}chal and Guada Barea and Feliu Maseras and Agust{\'\i} Lled{\'o}s and Liliane Mouawad and David P{\'e}rahia", title = "Theoretical modeling of the heme group with a hybrid {QM\slash MM} method", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "282--294", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<282::AID-JCC4>3.0.CO;2-L", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{David:2000:CGB, author = "Laurent David and Ray Luo and Michael K. Gilson", title = "Comparison of generalized {Born} and {Poisson} models: {Energetics} and dynamics of {HIV} protease", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "295--309", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<295::AID-JCC5>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{Knight:2000:RPD, author = "Eugene T. Knight", title = "A radial probability density function for analysis of canonical molecular orbitals", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "310--321", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<310::AID-JCC6>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{El-Bergmi:2000:SNB, author = "Redouan El-Bergmi and J. A. Dobado and Dolores Portal and Jos{\'e} Molina Molina", title = "Stabilization in neutral bicyclic sulfoxide compounds", journal = j-J-COMPUT-CHEM, volume = "21", number = "4", pages = "322--327", month = mar, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<322::AID-JCC7>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2000", } @Article{Liang:2000:MMM, author = "Guyan Liang and Jennifer B. Sorensen and David Whitmire and J. Phillip Bowen", title = "Molecular mechanics {(MM3)} parameterization for oxocarbenium ions", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "329--339", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<329::AID-JCC1>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Dolney:2000:USM, author = "Derek M. Dolney and Gregory D. Hawkins and Paul Winget and Daniel A. Liotard and Christopher J. Cramer and Donald G. Truhlar", title = "Universal solvation model based on conductor-like screening model", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "340--366", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<340::AID-JCC2>3.0.CO;2-M", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Rousseau:2000:AEC, author = "Emmanuelle Rousseau and Didier Mathieu", title = "Atom equivalents for converting {DFT} energies calculated on molecular mechanics structures to formation enthalpies", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "367--379", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<367::AID-JCC3>3.0.CO;2-X", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Lee:2000:MBI, author = "Young Joo Lee and Jae Yeol Maeng and Eok-Kyun Lee and Bongsoo Kim and Sehun Kim and Kyu-Kwang Han", title = "Melting behaviors of icosahedral metal clusters studied by {Monte Carlo} simulations", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "380--387", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<380::AID-JCC4>3.0.CO;2-C", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Tappura:2000:NSC, author = "K. Tappura and M. Lahtela-Kakkonen and O. Teleman", title = "A new soft-core potential function for molecular dynamics applied to the prediction of protein loop conformations", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "388--397", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<388::AID-JCC5>3.0.CO;2-M", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Talarico:2000:ECI, author = "Giovanni Talarico and Peter H. M. Budzelaar and Anton W. Gal", title = "Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: a comparative study with {Ab Initio} correlated level and density functional methods", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "398--410", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<398::AID-JCC6>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Feldgus:2000:NRT, author = "Steven Feldgus and Clark R. Landis and Eric D. Glendening and Frank Weinhold", title = "Natural resonance theory. {I}. {General} formalism", journal = j-J-COMPUT-CHEM, volume = "21", number = "5", pages = "411--413", day = "15", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<411::AID-JCC7>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2000", } @Article{Moskaleva:2000:UID, author = "L. V. Moskaleva and M. C. Lin", title = "Unimolecular isomerization\slash decomposition of cyclopentadienyl and related bimolecular reverse process: ab initio {MO}\slash statistical theory study", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "415--425", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<415::AID-JCC1>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Headley:2000:TAF, author = "Allan D. Headley and Stephen D. Starnes", title = "Theoretical analysis of fluoroglycine conformers", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "426--431", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<426::AID-JCC2>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Kedzierski:2000:NAN, author = "Pawe{\l} K{\k{e}}dzierski and W. Andrzej Sokalski and Morris Krauss", title = "Nonempirical analysis of nature of catalytic effects in ribonuclease {A} active site", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "432--445", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<432::AID-JCC3>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{ODonohue:2000:PNT, author = "M. F. O'Donohue and E. Minasian and S. J. Leach and A. W. Burgess and H. R. Treutlein", title = "{PEPCAT} --- a new tool for conformational analysis of peptides", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "446--461", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<446::AID-JCC4>3.0.CO;2-S", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Carballeira:2000:IIG, author = "Luis Carballeira and Ignacio P{\'e}rez-Juste", title = "An ab initio interpretation in gas phase and aqueous solution of the generalized anomeric effect in {R\bond{}O\bond{}CR$_2$\bond{}NR$_2$ (R = H, CH$_3$)}", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "462--477", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<462::AID-JCC5>3.0.CO;2-Z", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Gooding:2000:FPQ, author = "Stuart R. Gooding and Peter J. Winn and Richard I. Maurer and Gy{\"o}rgy G. Ferenczy and John R. Miller and Jayne E. Harris and D. Vaughan Griffiths and Christopher A. Reynolds", title = "Fully polarizable {QM\slash MM} calculations: an application to the nonbonded iodine--oxygen interaction in dimethyl-2-iodobenzoylphosphonate", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "478--482", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<478::AID-JCC6>3.0.CO;2-D", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Dehareng:2000:HFI, author = "Dominique Dehareng and Georges Dive", title = "{Hartree--Fock} instabilities and electronic properties", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "483--504", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<483::AID-JCC7>3.0.CO;2-O", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Stanton:2000:BRB, author = "John F. Stanton", title = "Book review: {{\booktitle{Reviews in Computational Chemistry}}, Volume 13. Edited by Kenny B. Lipkowitz and Donald B. Boyd, Wiley-VCH, 1999, 426 pp. \$139.00. ISBN 0-471-33135-X}", journal = j-J-COMPUT-CHEM, volume = "21", number = "6", pages = "505--507", day = "30", month = apr, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<505::AID-JCC8>3.0.CO;2-K", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2000", } @Article{Fuster:2000:DSS, author = "Franck Fuster and Alain Sevin and Bernard Silvi", title = "Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function ({ELF})", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "509--514", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<509::AID-JCC1>3.0.CO;2-Y", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Alcaro:2000:QFA, author = "S. Alcaro and F. Gasparrini and O. Incani and S. Mecucci and D. Misiti and M. Pierini and C. Villani", title = "A ``quasi-flexible'' automatic docking processing for studying stereoselective recognition mechanisms. {Part I}. {Protocol} validation", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "515--530", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Hart:2000:ESB, author = "Reece K. Hart and Rohit V. Pappu and Jay W. Ponder", title = "Exploring the similarities between potential smoothing and simulated annealing", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "531--552", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<531::AID-JCC3>3.0.CO;2-C", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Tuzun:2000:CIC, author = "Robert E. Tuzun and Donald W. Noid and Bobby G. Sumpter", title = "Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "553--561", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<553::AID-JCC4>3.0.CO;2-1", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Bosque:2000:PSP, author = "Ram{\'o}n Bosque and Feliu Maseras", title = "Performance of the semiempirical {PM3} (tm) method in the geometry optimization of transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "562--571", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<562::AID-JCC5>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Bernal-Uruchurtu:2000:IDH, author = "M. I. Bernal-Uruchurtu and M. T. C. Martins-Costa and C. Millot and M. F. Ruiz-L{\'o}pez", title = "Improving description of hydrogen bonds at the semiempirical level: water--water interactions as test case", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "572--581", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<572::AID-JCC6>3.0.CO;2-X", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Derreumaux:2000:PHH, author = "Philippe Derreumaux", title = "Predicting helical hairpins from sequences by {Monte Carlo} simulations", journal = j-J-COMPUT-CHEM, volume = "21", number = "7", pages = "582--589", month = may, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<582::AID-JCC7>3.0.CO;2-T", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2000", } @Article{Anonymous:2000:MMC, author = "Anonymous", title = "In memoriam: {Michael C. Zerner}", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "591--591", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<591::AID-JCC1>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Frankcombe:2000:SUM, author = "Terry J. Frankcombe and Sean C. Smith", title = "Solving the unimolecular master equation with a weighted subspace projection method", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "592--606", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<592::AID-JCC2>3.0.CO;2-2", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Villa:2000:EWM, author = "Jordi Vill{\`a} and J{\"o}rg Bentzien and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch and Juan Bertran and Arieh Warshel", title = "Effective way of modeling chemical catalysis: {Empirical} valence bond picture of role of solvent and catalyst in alkylation reactions", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "607--625", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Jakli:2000:PMX, author = "Imre J{\'a}kli and Andr{\'a}s Perczel and {\"O}d{\"o}n Farkas and Attila G. Cs{\'a}sz{\'a}r and Carlos Sosa and Imre G. Csizmadia", title = "Peptide models {XXIII}. {Conformational} model for polar side-chain containing amino acid residues: a comprehensive analysis of {RHF}, {DFT}, and {MP2} properties of {HCO-L-SER-NH$_2$}", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "626--655", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<626::AID-JCC4>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Skowronek:2000:WDC, author = "M. Skowronek and I. Roterman and L. Konieczny and B. Stopa and J. Rybarska and B. Piekarska", title = "Why do {Congo Red}, {Evans Blue}, and {Trypan Blue} differ in their complexation properties?", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "656--667", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<656::AID-JCC5>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Rocha:2000:CIR, author = "Willian R. Rocha and Wagner B. {De Almeida}", title = "Carbonyl insertion reaction into the {Pt C} bond in heterobimetallic {Pt(SnCl$_3$)(PH$_3$)$_2$(CO)(CH$_3$)} compound: {Theoretical} study", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "668--674", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<668::AID-JCC6>3.0.CO;2-9", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Arnaud:2000:QMS, author = "Roger Arnaud and Valentina Vetere and Vincenzo Barone", title = "Quantum mechanical study of regioselectivity of radical additions to substituted olefins", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "675--691", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<675::AID-JCC7>3.0.CO;2-E", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Lamprecht:2000:MMF, author = "Delanie Lamprecht and Gert J. Lamprecht", title = "A molecular mechanics force field for {rhodium(I)} carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes", journal = j-J-COMPUT-CHEM, volume = "21", number = "8", pages = "692--703", month = jun, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<692::AID-JCC8>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2000", } @Article{Sanchez:2000:SEM, author = "M. L. S{\'a}nchez and M. E. Mart{\'\i}n and M. A. Aguilar and F. J. Olivares del Valle", title = "Solvent effects by means of averaged solvent electrostatic potentials: {Coupled} method", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "705--715", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<705::AID-JCC1>3.0.CO;2-O", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{Garcia-Cruz:2000:DMM, author = "Isidoro Garc{\'\i}a-Cruz and Miguel Castro and Annik Vivier-Bunge", title = "{DFT} and {MP2} molecular orbital determination of {OH--toluene--O$_2$} isomeric structures in the atmospheric oxidation of toluene", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "716--730", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<716::AID-JCC2>3.0.CO;2-H", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{LaValle:2000:RKB, author = "Steven M. LaValle and Paul W. Finn and Lydia E. Kavraki and Jean-Claude Latombe", title = "A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "731--747", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<731::AID-JCC3>3.0.CO;2-R", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{Ono:2000:PFE, author = "Satoshi Ono and Nobuyuki Nakajima and Junichi Higo and Haruki Nakamura", title = "Peptide free-energy profile is strongly dependent on the force field: {Comparison} of {C96} and {AMBER95}", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "748--762", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<748::AID-JCC4>3.0.CO;2-2", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{Christianson:2000:ITC, author = "Laurie A. Christianson and Melissa J. Lucero and Daniel H. Appella and Daniel A. Klein and Samuel H. Gellman", title = "Improved treatment of cyclic $\beta$-amino acids and successful prediction of $\beta$-peptide secondary structure using a modified force field: {AMBER*C}", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "763--773", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<763::AID-JCC5>3.0.CO;2-C", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{Damm:2000:RPF, author = "Wolfgang Damm and Wilfred F. van Gunsteren", title = "Reversible peptide folding: {Dependence} on molecular force field used", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "774--787", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<774::AID-JCC6>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{Greatbanks:2000:CEP, author = "Stephen P. Greatbanks and Jill E. Gready and Ajay C. Limaye and Alistair P. Rendell", title = "Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods", journal = j-J-COMPUT-CHEM, volume = "21", number = "9", pages = "788--811", day = "15", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2000", } @Article{Ma:2000:MPI, author = "Buyong Ma and Jenn-Huei Lii and Norman L. Allinger", title = "Molecular polarizabilities and induced dipole moments in molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "813--825", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<813::AID-JCC1>3.0.CO;2-T", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Shukla:2000:ISE, author = "M. K. Shukla and S. K. Mishra and Anil Kumar and P. C. Mishra", title = "An ab initio study of excited states of guanine in the gas phase and aqueous media: {Electronic} transitions and mechanism of spectral oscillations", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "826--846", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<826::AID-JCC2>3.0.CO;2-G", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Wouters:2000:UTD, author = "Johan Wouters", title = "Use of theoretical descriptors to characterize cation--$\pi$ binding sites in (macro)molecules", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "847--855", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<847::AID-JCC3>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Wu:2000:VBC, author = "Jian Wu and Yuansheng Jiang", title = "The valence bond calculations for conjugated hydrocarbons having 24--28 $\pi$-electrons", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "856--869", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<856::AID-JCC4>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{DiBenedetto:2000:NPE, author = "M. D. {Di Benedetto} and P. Lucibello and A. L. Sangiovanni-Vincentelli and K. Yamaguchi", title = "A new procedure for exact ring closure", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "870--881", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<870::AID-JCC5>3.0.CO;2-K", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Perczel:2000:TDD, author = "Andr{\'a}s Perczel and Attila G. Cs{\'a}sz{\'a}r", title = "Toward direct determination of conformations of protein building units from multidimensional {NMR} experiments {I}. {A} theoretical case study of {For-Gly-NH$_2$} and {For-L-Ala-NH$_2$}", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "882--900", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<882::AID-JCC6>3.0.CO;2-A", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Grabuleda:2000:MDS, author = "Xavier Grabuleda and Carlos Jaime and Peter A. Kollman", title = "Molecular dynamics simulation studies of liquid acetonitrile: New six-site model", journal = j-J-COMPUT-CHEM, volume = "21", number = "10", pages = "901--908", day = "30", month = jul, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Tielens:2000:QCC, author = "F. Tielens and W. Langenaeker and A. R. Ocakoglu and P. Geerlings", title = "Quantum chemical calculation of {Henry} constants of diatomic molecules in faujasite-type zeolites", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "909--922", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<909::AID-JCC1>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Vasilkoski:2000:GPF, author = "Zlatko Vasilkoski and David L. Weaver", title = "A generator of protein folding kinetics states for the diffusion--collision model", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "923--932", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<923::AID-JCC2>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Mitchell:2000:MSP, author = "Anthony S. Mitchell and Mark A. Spackman", title = "Molecular surfaces from the promolecule: a comparison with {Hartree--Fock} ab initio electron density surfaces", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "933--942", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<933::AID-JCC3>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Baker:2000:HIS, author = "Thomas A. Baker and Gregory I. Gellene", title = "A hybrid ab initio \slash free electron computational model for conjugated dye molecules: {Simple} cyanines and oxonols", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "943--953", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<943::AID-JCC4>3.0.CO;2-B", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Sayano:2000:MMC, author = "Kenji Sayano and Hidetoshi Kono and M. Michael Gromiha and Akinori Sarai", title = "Multicanonical {Monte Carlo} calculation of the free-energy map of the base--amino acid interaction", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "954--962", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<954::AID-JCC5>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Rogalewicz:2000:INZ, author = "Fran{\c{c}}oise Rogalewicz and Gilles Ohanessian and Nohad Gresh", title = "Interaction of neutral and zwitterionic glycine with {Zn$^{2+}$} in gas phase: ab initio and {SIBFA} molecular mechanics calculations", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "963--973", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Jug:2000:MPT, author = "Karl Jug and Gerald Geudtner and Thorsten Homann", title = "{MSINDO} parameterization for third-row main group elements", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "974--987", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<974::AID-JCC7>3.0.CO;2-X", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Yang:2000:FLD, author = "Jinn-Moon Yang and Cheng-Yan Kao", title = "Flexible ligand docking using a robust evolutionary algorithm", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "988--998", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<988::AID-JCC8>3.0.CO;2-H", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Pierce:2000:CSM, author = "N. A. Pierce and J. A. Spriet and J. Desmet and S. L. Mayo", title = "Conformational splitting: a more powerful criterion for dead-end elimination", journal = j-J-COMPUT-CHEM, volume = "21", number = "11", pages = "999--1009", month = aug, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<999::AID-JCC9>3.0.CO;2-A", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2000", } @Article{Tiraboschi:2000:PIM, author = "Gilles Tiraboschi and Nohad Gresh and Claude Giessner-Prettre and Lee G. Pedersen and David W. Deerfield", title = "Parallel ab initio and molecular mechanics investigation of polycoordinated {Zn(II)} complexes with model hard and soft ligands: {Variations} of binding energy and of its components with number and charges of ligands", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1011--1039", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{Biegler-Konig:2000:CAI, author = "Friedrich Biegler-K{\"o}nig", title = "Calculation of atomic integration data", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1040--1048", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1040::AID-JCC2>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{Wang:2000:HWD, author = "Junmei Wang and Piotr Cieplak and Peter A. Kollman", title = "How well does a restrained electrostatic potential {(RESP)} model perform in calculating conformational energies of organic and biological molecules?", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1049--1074", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{Amisaki:2000:PEE, author = "Takashi Amisaki", title = "Precise and efficient {Ewald} summation for periodic fast multipole method", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1075--1087", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1075::AID-JCC4>3.0.CO;2-L", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{Field:2000:DLM, author = "Martin J. Field and Marc Albe and C{\'e}line Bret and Flavien Proust-De Martin and Aline Thomas", title = "The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1088--1100", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1088::AID-JCC5>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{Xu:2000:UFS, author = "Y. Z. Xu and Q. Ouyang and J. G. Wu and J. A. Yorke and G. X. Xu and D. F. Xu and R. D. Soloway and J. Q. Ren", title = "Using fractal to solve the multiple minima problem in molecular mechanics calculation", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1101--1108", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1101::AID-JCC6>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{Ye:2000:DAC, author = "Yuan-Jie Ye and Ling-Ling Shen", title = "{DFT} approach to calculate electronic transfer through a segment of {DNA} double helix", journal = j-J-COMPUT-CHEM, volume = "21", number = "12", pages = "1109--1117", month = sep, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1109::AID-JCC7>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2000", } @Article{deSouza:2000:CPA, author = "Hermes F. de Souza and Paulo H. Guadagnini and Rog{\'e}rio Custodio and John D. Goddard", title = "The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1119--1131", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1119::AID-JCC1>3.0.CO;2-Q", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Dinner:2000:LDP, author = "Aaron R. Dinner", title = "Local deformations of polymers with nonplanar rigid main-chain internal coordinates", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1132--1144", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1132::AID-JCC2>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Koehler:2000:DSL, author = "Ryan T. Koehler and Hugo O. Villar", title = "Design of screening libraries biased for pharmaceutical discovery", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1145--1152", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1145::AID-JCC3>3.0.CO;2-T", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Adamo:2000:SPL, author = "Carlo Adamo and Vincenzo Barone", title = "Structures and properties of lanthanide and actinide complexes by a new density functional approach: {Lanthanum}, gadolinium, lutetium, and thorium halides as case studies", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1153--1166", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1153::AID-JCC4>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Melendez:2000:IDI, author = "F. J. Mel{\'e}ndez and B. Gallego-Luxan and Jean Demaison and Yves G. Smeyers", title = "Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with {ZPE} correction", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1167--1175", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1167::AID-JCC5>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Pernpointner:2000:PFC, author = "M. Pernpointner and L. Visscher and W. A. de Jong and R. Broer", title = "Parallelization of four-component calculations. {I}. {Integral} generation, {SCF}, and four-index transformation in the {Dirac--Fock} package {MOLFDIR}", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1176--1186", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1176::AID-JCC6>3.0.CO;2-E", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Kholmurodov:2000:SPM, author = "Kholmirzo Kholmurodov and William Smith and Kenji Yasuoka and Tom Darden and Toshikazu Ebisuzaki", title = "A smooth-particle mesh {Ewald} method for {DL\_POLY} molecular dynamics simulation package on the {Fujitsu VPP700}", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1187--1191", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1187::AID-JCC7>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Alhambra:2000:HBI, author = "Cristobal Alhambra and Jiali Gao", title = "Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1192--1203", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1192::AID-JCC8>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Momany:2000:CSC, author = "F. A. Momany and J. L. Willett", title = "Computational studies on carbohydrates: {I}. {Density} functional ab initio geometry optimization on maltose conformations", journal = j-J-COMPUT-CHEM, volume = "21", number = "13", pages = "1204--1219", month = oct, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1204::AID-JCC9>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2000", } @Article{Persson:2000:ICS, author = "Petter Persson and Johnny Bustad and Michael C. Zerner", title = "{INDO} calculations of small copper clusters and {CO} adsorbed on copper(100) surfaces", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1221--1228", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Allinger:2000:VWE, author = "Norman L. Allinger and Kathleen A. Durkin", title = "{Van der Waals} effects between hydrogen and first-row atoms in molecular mechanics {(MM3\slash MM4)}", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1229--1242", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1229::AID-JCC2>3.0.CO;2-9", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Russo:2000:TDE, author = "Nino Russo and Marirosa Toscano and Andr{\'e} Grand", title = "Theoretical determination of electron affinity and ionization potential of {DNA} and {RNA} bases", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1243--1250", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1243::AID-JCC3>3.0.CO;2-M", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Yasar:2000:MPC, author = "Fatih Ya{\c{s}}ar and Tarik {\c{C}}elik and Bernd A. Berg and Hagai Meirovitch", title = "Multicanonical procedure for continuum peptide models", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1251--1261", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1251::AID-JCC4>3.0.CO;2-O", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Wells:2000:CSE, author = "M. C. Wells and R. R. Lucchese", title = "Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1262--1273", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1262::AID-JCC5>3.0.CO;2-H", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Elezgaray:2000:MDP, author = "J. Elezgaray and Y. H. Sanejouand", title = "Modal dynamics of proteins in water", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1274--1282", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1274::AID-JCC6>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Rao:2000:MSH, author = "Sreedhara V. Rao", title = "Mechanism of some 1:2 hydrogen transfer reactions through bond variation indices", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1283--1291", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1283::AID-JCC7>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Nakagawa:2000:TSC, author = "Yoshinao Nakagawa and Nobuo Tajima and Kimihiko Hirao", title = "A theoretical study of catalytic hydration reactions of ethylene", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1292--1304", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1292::AID-JCC8>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Chandra:2000:KHA, author = "Asit K. Chandra and Tadafumi Uchimaru and Masaaki Sugie", title = "Kinetics of the hydrogen abstraction reactions of 1,1- and 1,2-difluoroethane with hydroxyl radical: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "21", number = "14", pages = "1305--1318", day = "15", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1305::AID-JCC9>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2000", } @Article{Holst:2000:AMF, author = "M. Holst and N. Baker and F. Wang", title = "Adaptive multilevel finite element solution of the {Poisson--Boltzmann} equation {I}. {Algorithms} and examples", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1319--1342", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1319::AID-JCC1>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Holst:2001:EAM}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Baker:2000:AMF, author = "N. Baker and M. Holst and F. Wang", title = "Adaptive multilevel finite element solution of the {Poisson--Boltzmann} equation {II}. {Refinement} at solvent-accessible surfaces in biomolecular systems", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1343--1352", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1343::AID-JCC2>3.0.CO;2-K", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Raos:2000:IMF, author = "Nenad Raos", title = "Iterative method for finding the low-energy conformations based on the concept of molecular volumes", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1353--1360", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1353::AID-JCC3>3.0.CO;2-G", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Fradera:2000:ATW, author = "Xavier Fradera and Miquel Duran and Jordi Mestres", title = "Atomic transferability within the exchange-correlation density", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1361--1374", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1361::AID-JCC4>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Bofill:2000:AED, author = "Josep Maria Bofill and Ib{\'e}rio de Pinho Ribeiro Moreira and Josep Maria Anglada and Francesc Illas", title = "Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1375--1386", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1375::AID-JCC5>3.0.CO;2-2", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Bu:2000:ODD, author = "Yuxiang Bu and Chengbu Liu", title = "The orientation and distance-dependence analysis of the electron transfer reactivity: an electron correlation level investigation of {Mn$^{2+}$(H$_2$O)$_2$\slash Mn$^{3+}$(H$_2$O)$_2$} system", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1387--1404", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1387::AID-JCC6>3.0.CO;2-T", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Benassi:2000:CBS, author = "Rois Benassi and Fernando Taddei", title = "Complete basis set model chemistry applied to molecules of increasing molecular complexity: {Thermochemical} properties of organic sulfur derivatives", journal = j-J-COMPUT-CHEM, volume = "21", number = "15", pages = "1405--1418", day = "30", month = nov, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1405::AID-JCC7>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2000", } @Article{Vreven:2000:AII, author = "Thom Vreven and Keiji Morokuma", title = "On the application of the {IMOMO} (integrated molecular orbital + molecular orbital) method", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1419--1432", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Hall:2000:AHQ, author = "Richard J. Hall and Sally A. Hindle and Neil A. Burton and Ian H. Hillier", title = "Aspects of hybrid {QM\slash MM} calculations: the treatment of the {QM\slash MM} interface region and geometry optimization with an application to chorismate mutase", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1433--1441", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Murphy:2000:MQM, author = "R. B. Murphy and D. M. Philipp and R. A. Friesner", title = "A mixed quantum mechanics\slash molecular mechanics {(QM\slash MM)} method for large-scale modeling of chemistry in protein environments", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1442--1457", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Mo:2000:IQM, author = "Yirong Mo and Jiali Gao", title = "Ab initio {QM\slash MM} simulations with a molecular orbital-valence bond {(MOVB)} method: application to an {S$_N$2} reaction in water", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1458--1469", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Sauer:2000:CQM, author = "Joachim Sauer and Marek Sierka", title = "Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1470--1493", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{vanderVaart:2000:LSM, author = "Arjan van der Vaart and Valentin Gogonea and Steven L. Dixon and Kenneth M. {Merz, Jr.}", title = "Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1494--1504", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1494::AID-JCC6>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Gill:2000:RET, author = "Peter M. W. Gill and Andrew T. B. Gilbert and Terry R. Adams", title = "Rapid evaluation of two-center two-electron integrals", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1505--1510", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{vanGisbergen:2000:TEE, author = "S. J. A. van Gisbergen and C. Fonseca Guerra and E. J. Baerends", title = "Towards excitation energies and (hyper)polarizability calculations of large molecules. {Application} of parallelization and linear scaling techniques to time-dependent density functional response theory", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1511--1523", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.0.CO;2-C", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Ayala:2000:ECL, author = "Philippe Y. Ayala and Gustavo E. Scuseria", title = "Electron correlation in large molecular systems using the atomic orbital formalism. {The} case of intermolecular interactions in crystalline urea as an example", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1524--1531", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1524::AID-JCC9>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Kong:2000:QCH, author = "Jing Kong and Christopher A. White and Anna I. Krylov and David Sherrill and Ross D. Adamson and Thomas R. Furlani and Michael S. Lee and Aaron M. Lee and Steven R. Gwaltney and Terry R. Adams and Christian Ochsenfeld and Andrew T. B. Gilbert and Gary S. Kedziora and Vitaly A. Rassolov and David R. Maurice and Nikhil Nair and Yihan Shao and Nicholas A. Besley and Paul E. Maslen and Jeremy P. Dombroski and Holger Daschel and Weimin Zhang and Prakashan P. Korambath and Jon Baker and Edward F. C. Byrd and Troy {Van Voorhis} and Manabu Oumi and So Hirata and Chao-Ping Hsu and Naoto Ishikawa and Jan Florian and Arieh Warshel and Benny G. Johnson and Peter M. W. Gill and Martin Head-Gordon and John A. Pople", title = "{Q}-Chem 2.0: a high-performance ab initio electronic structure program package", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1532--1548", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Jug:2000:MSL, author = "Karl Jug and Daniel Wichmann", title = "{MSINDO} study of large silsesquioxanes", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1549--1553", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1549::AID-JCC11>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Hong:2000:CED, author = "Gongyi Hong and Marek Strajbl and Tomasz A. Wesolowski and Arieh Warshel", title = "Constraining the electron densities in {DFT} method as an effective way for ab initio studies of metal-catalyzed reactions", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1554--1561", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Khandogin:2000:ESP, author = "Jana Khandogin and Anguang Hu and Darrin M. York", title = "Electronic structure properties of solvated biomolecules: a quantum approach for macromolecular characterization", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1562--1571", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Kirtman:2000:ETE, author = "Bernard Kirtman and Benoit Champagne and Josep M. Luis", title = "Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "1572--1588", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Frenking:2000:F, author = "Gernot Frenking", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "21", number = "16", pages = "v--v", month = dec, year = "2000", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<::AID-JCC15>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2000", } @Article{Li:2001:ETB, author = "Xiang-Yuan Li", title = "Electron transfer between tryptophan and tyrosine: {Theoretical} calculation of electron transfer matrix element for intramolecular hole transfer", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "565--579", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Anonymous:2001:NSJ, author = "Anonymous", title = "New Section of the {Journal of Computational Chemistry}", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "1--1", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<1::AID-JCC1>3.0.CO;2-9", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Williams:2001:IIFa, author = "Donald E. Williams", title = "Improved intermolecular force field for crystalline oxohydrocarbons including {O\bond{}H\dottedbond{}O} hydrogen bonding", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "1--20", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<1::AID-JCC2>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Kolossvary:2001:HFL, author = "Istv{\'a}n Kolossv{\'a}ry and Gy{\"o}rgy M. Keser{\"u}", title = "{Hessian}-free low-mode conformational search for large-scale protein loop optimization: application to $c$-jun {$N$}-terminal kinase {JNK3}", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "21--30", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<21::AID-JCC3>3.0.CO;2-I", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Masamura:2001:IMOa, author = "Masao Masamura", title = "Ab initio molecular orbital study of {OH$^-$(H$_2$O)$_n$} in the gas phase", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "31--37", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<31::AID-JCC4>3.0.CO;2-E", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Razumov:2001:MMC, author = "Michael G. Razumov and Vladimir L. Melnikov and Igor V. Pletnev", title = "Molecular mechanics calculations of $\beta$-diketonate, aqua, and aqua-$\beta$-diketonate complexes of lanthanide ions using {Gillespie--Kepert} model", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "38--50", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<38::AID-JCC5>3.0.CO;2-R", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Linnolahti:2001:GPB, author = "Mikko Linnolahti and Pipsa Hirva and Tapani A. Pakkanen", title = "Geometry prediction of bridged zirconocene dichlorides by quantum chemical methods", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "51--64", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<51::AID-JCC6>3.0.CO;2-6", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{French:2001:HES, author = "Alfred D. French and Anne-Marie Kelterer and Glenn P. Johnson and Michael K. Dowd and Christopher J. Cramer", title = "{HF\slash 6-31G*} energy surfaces for disaccharide analogs", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "65--78", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<65::AID-JCC7>3.0.CO;2-R", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Swart:2001:CAD, author = "Marcel Swart and Piet Th. van Duijnen and Jaap G. Snijders", title = "A charge analysis derived from an atomic multipole expansion", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "79--88", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<79::AID-JCC8>3.0.CO;2-B", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Bredow:2001:DCC, author = "Thomas Bredow and Gerald Geudtner and Karl Jug", title = "Development of the cyclic cluster approach for ionic systems", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "89--101", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<89::AID-JCC9>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Endo:2001:AXX, author = "K. Endo and S. Koizumi and T. Otsuka and M. Suhara and T. Morohasi and E. Z. Kurmaev and D. P. Chong", title = "Analysis of {XPS} and {XES} of diamond and graphite by {DFT} calculations using model molecules", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "102--108", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<102::AID-JCC10>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Meyer:2001:DFS, author = "Michael Meyer and Thomas Steinke and Maria Brandl and J{\"u}rgen S{\"u}hnel", title = "Density functional study of guanine and uracil quartets and of guanine quartet\slash metal ion complexes", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "109--124", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<109::AID-JCC11>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Masamura:2001:IMOb, author = "Masao Masamura", title = "Ab initio molecular orbital study on the structures and energetics of {CH$_3$OH(H$_2$O)$_n$} and {CH$_3$SH(H$_2$O)$_n$} in the gas phase", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "125--131", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<125::AID-JCC12>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Prall:2001:VGT, author = "Matthias Prall", title = "{VMD}: a graphical tool for the modern chemists", journal = j-J-COMPUT-CHEM, volume = "22", number = "1", pages = "132--134", day = "15", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<132::AID-JCC13>3.0.CO;2-Y", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2000", } @Article{Carballeira:2001:RAE, author = "Luis Carballeira and Ignacio P{\'e}rez-Juste", title = "Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "135--150", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<135::AID-JCC1>3.0.CO;2-O", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Kruger:2001:DSH, author = "Thomas Kr{\"u}ger and Alexander F. Sax", title = "Distorted silicon hydrides--- a comparative study with various density functionals", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "151--161", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<151::AID-JCC2>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Leon:2001:MAT, author = "Salvador Le{\'o}n and Carlos Alem{\'a}n and Francesc Escal{\'e} and Manuel Laso", title = "{MCDP}: an advanced tool to simulate comb-like polymers", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "162--171", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<162::AID-JCC3>3.0.CO;2-O", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Beuve-Mery:2001:PAC, author = "Daniel Beuve-Mery and Mehdi Rahman and Philippe Ducarme and Robert Brasseur", title = "Practical aspects of computational chemistry calculations through {PC} networks: the {RAMSES--Beowulf} implementation", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "172--177", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<172::AID-JCC4>3.0.CO;2-K", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Vyazovkin:2001:MII, author = "Sergey Vyazovkin", title = "Modification of the integral isoconversional method to account for variation in the activation energy", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "178--183", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<178::AID-JCC5>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Duan:2001:ATC, author = "Zhong-Hui Duan and Robert Krasny", title = "An adaptive treecode for computing nonbonded potential energy in classical molecular systems", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "184--195", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Paizs:2001:IBL, author = "B{\'e}la Paizs and Pedro Salvador and Attila G. Cs{\'a}sz{\'a}r and Miquel Duran and S{\'a}ndor Suhai", title = "Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and {BSSE}-corrected potential energy hypersurfaces", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "196--207", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Steiger:2001:LSC, author = "Don Steiger and Rainer Glaser", title = "Lattice sum calculations for $1/r^p$ interactions via multipole expansions and {Euler} summation", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "208--215", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<208::AID-JCC8>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Kraka:2001:PDP, author = "Elfi Kraka and Dieter Cremer", title = "The para-didehydropyridine, para-didehydropyridinium, and related biradicals --- a contribution to the chemistry of enediyne antitumor drugs", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "216--229", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<216::AID-JCC9>3.0.CO;2-X", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Begue:2001:DFF, author = "Didier B{\'e}gu{\'e} and Claude Pouchan", title = "Density functional finite cluster method for polarizability of large {Be$_N$} three-dimensional systems", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "230--240", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Kristyan:2001:FAC, author = "S{\'a}ndor Kristy{\'a}n and G{\'a}bor I. Csonka", title = "Fitting atomic correlation parameters for {RECEP} (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "241--254", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Girones:2001:TMS, author = "Xavier Giron{\'e}s and David Robert and Ramon Carb{\'o}-Dorca", title = "{TGSA}: a molecular superposition program based on topo-geometrical considerations", journal = j-J-COMPUT-CHEM, volume = "22", number = "2", pages = "255--263", day = "30", month = jan, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2000", } @Article{Ito:2001:RPE, author = "Hiroyuki Ito and Hiroshi Nakatsuji", title = "Roles of proteins in the electron transfer in the photosynthetic reaction center of {{\em Rhodopseudomonas viridis\/}}: bacteriopheophytin to ubiquinone", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "265--272", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<265::AID-JCC1000>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{deGelder:2001:GES, author = "R. de Gelder and R. Wehrens and J. A. Hageman", title = "A generalized expression for the similarity of spectra: application to powder diffraction pattern classification", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "273--289", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<273::AID-JCC1001>3.0.CO;2-0", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Hofinger:2001:DRP, author = "Siegfried H{\"o}finger and Thomas Simonson", title = "Dielectric relaxation in proteins: a continuum electrostatics model incorporating dielectric heterogeneity of the protein and time-dependent charges", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "290--305", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<290::AID-JCC1002>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Karafiloglou:2001:MCW, author = "Padeleimon Karafiloglou", title = "A method to calculate the weights of nbo electronic structures from {Moffitt}'s theorem", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "306--315", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<306::AID-JCC1003>3.0.CO;2-B", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Okumoto:2001:CSB, author = "Satoshi Okumoto and Shinichi Yamabe", title = "A computational study of base-catalyzed reactions between isocyanates and epoxides affording 2-oxazolidones and isocyanurates", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "316--326", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<316::AID-JCC1004>3.0.CO;2-5", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Zhang:2001:CRE, author = "Yong Zhang and Xiao-Zeng You", title = "Charge redistribution effect on the properties of charge transfer complexes {H$_n$R$\cdot$XY} and {H$_n$R$\cdot$X$_2$} {(X, Y = F, Cl, Br, I; R = O, S, N, P)}", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "327--338", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<327::AID-JCC1005>3.0.CO;2-Z", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Betancourt:2001:FNH, author = "Marcos R. Betancourt and Jeffrey Skolnick", title = "Finding the needle in a haystack: educing native folds from ambiguous ab initio protein structure predictions", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "339--353", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<339::AID-JCC1006>3.0.CO;2-R", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Goraczko:2001:MMF, author = "Andrzej J. Gor{\k{a}}czko", title = "Multiisotopic modeling of fragmentation ion patterns in mass spectra of organometallic and coordination compounds", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "354--365", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<354::AID-JCC1007>3.0.CO;2-N", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Luman:2001:PAC, author = "Nathaniel R. Luman and Michael P. King and Joseph D. Augspurger", title = "Predicting {$^{15}$N} amide chemical shifts in proteins. {I}. {An} additive model for the backbone contribution", journal = j-J-COMPUT-CHEM, volume = "22", number = "3", pages = "366--372", month = feb, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<366::AID-JCC1008>3.0.CO;2-F", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2001", } @Article{Rassokhin:2001:NMM, author = "Dmitrii N. Rassokhin and Victor S. Lobanov and Dimitris K. Agrafiotis", title = "Nonlinear mapping of massive data sets by fuzzy clustering and neural networks", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "373--386", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<373::AID-JCC1009>3.0.CO;2-8", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Anglada:2001:QRP, author = "Josep Maria Anglada and Emili Besal{\'u} and Josep Maria Bofill and Ramon Crehuet", title = "On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "387--406", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO;2-R", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See comment \cite{Quapp:2001:CQR}, reply \cite{Anglada:2001:QRP}, and erratum \cite{Anglada:2001:EQR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Sommer:2001:MRI, author = "Ingolf Sommer and Richard Brimacombe", title = "Methods for refining interactively established models of ribosomal {RNA} towards a physico-chemically plausible structure", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "407--417", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<407::AID-JCC1011>3.0.CO;2-A", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Muegge:2001:ELV, author = "Ingo Muegge", title = "Effect of ligand volume correction on {PMF} scoring", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "418--425", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<418::AID-JCC1012>3.0.CO;2-3", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Bour:2001:CRO, author = "Petr Bou{\v{r}}", title = "Computations of the {Raman} optical activity via the sum-over-states expansions", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "426--435", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<426::AID-JCC1013>3.0.CO;2-#", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Tang:2001:ICS, author = "Pei Tang and Igor Zubryzcki and Yan Xu", title = "Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "436--444", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<436::AID-JCC1014>3.0.CO;2-U", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Tang:2001:EIC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Naidoo:2001:WSA, author = "Kevin J. Naidoo and Michelle Kuttel", title = "Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "445--456", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<445::AID-JCC1015>3.0.CO;2-P", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Mazur:2001:MDM, author = "Alexey K. Mazur", title = "Molecular dynamics of minimal {B-DNA}", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "457--467", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<457::AID-JCC1016>3.0.CO;2-H", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Murga:2001:NAC, author = "Leonel F. Murga and Mary Jo Ondrechen", title = "Numerical Aspects of the Calculation of Second Hyperpolarizabilities Using the Finite Field Method Coupled with a Simple {Lanczos} Algorithm", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "468--474", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<468::AID-JCC1017>3.0.CO;2-A", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Holst:2001:EAM, author = "M. Holst and N. Baker and F. Wang", title = "Erratum: Adaptive multilevel finite element solution of the {Poisson--Boltzmann} equation {I}. {Algorithms} and examples", journal = j-J-COMPUT-CHEM, volume = "22", number = "4", pages = "475--475", month = mar, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<475::AID-JCC1018>3.0.CO;2-7", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Holst:2000:AMF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2001", } @Article{Torrens:2001:NDI, author = "Francisco Torrens and Jos{\'e} S{\'a}nchez-Mar{\'\i}n and Ignacio Nebot-Gil", title = "New dimension indices for the characterization of the solvent-accessible surface", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "477--487", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<477::AID-JCC1019>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Agrafiotis:2001:MSV, author = "Dimitris K. Agrafiotis and Dmitrii N. Rassokhin and Victor S. Lobanov", title = "Multidimensional scaling and visualization of large molecular similarity tables", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "488--500", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<488::AID-JCC1020>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Krautler:2001:FSA, author = "Vincent Kr{\"a}utler and Wilfred F. van Gunsteren and Philippe H. H{\"u}nenberger", title = "A fast {SHAKE} algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "501--508", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Mohle:2001:DPP, author = "Kerstin M{\"o}hle and Hans-J{\"o}rg Hofmann and Walter Thiel", title = "Description of peptide and protein secondary structures employing semiempirical methods", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "509--520", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<509::AID-JCC1022>3.0.CO;2-K", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Ohtsuka:2001:ETT, author = "Yuhki Ohtsuka and Kazufumi Ohkawa and Hiroshi Nakatsuji", title = "Electron transfer in the $c$-type cytochrome subunit of the photosynthetic reaction center of {{\em Rhodopseudomonas viridis\/}}: ab initio theoretical study", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "521--527", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<521::AID-JCC1023>3.0.CO;2-J", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Fukawa:2001:REH, author = "Shuhei Fukawa and Masahiko Hada and Ryoichi Fukuda and Shinji Tanaka and Hiroshi Nakatsuji", title = "Relativistic effects and the halogen dependencies in the {$^{13}$C} chemical shifts of {CH$_{4 - n}$I$_n$}, {CH$_{4 - n}$Br$_n$}, {CCl$_{4 - n}$I$_n$}, and {CBr$_{4 - n}$I$_n$} ($n = 0$--$4$)", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "528--536", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<528::AID-JCC1024>3.0.CO;2-9", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Quapp:2001:CQR, author = "Wolfgang Quapp", title = "Comment {``On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states'' [by J. M. Anglada, E. Besal{\'u}, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, {\bf 22}, 4, 387--406]}", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "537--540", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<537::AID-JCC1025>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Anglada:2001:QRP,Anglada:2001:QRP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Bofill:2001:RCQ, author = "Josep Maria Bofill", title = "Reply on the comment {``On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states'' [by J. M. Anglada, E. Besal{\'u}, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, {\bf 22}, 4, 387--406]}", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "541--544", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<541::AID-JCC1026>3.0.CO;2-4", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Anglada:2001:QRP,Quapp:2001:CQR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Anonymous:2001:A, author = "Anonymous", title = "{AIM2000}", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "545--559", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<545::AID-JCC1027>3.0.CO;2-Y", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Anonymous:2001:CBC, author = "Anonymous", title = "{CI} benchmark calculations on {PC}", journal = j-J-COMPUT-CHEM, volume = "22", number = "5", pages = "560--563", day = "15", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<560::AID-JCC1028>3.0.CO;2-U", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Nov 30 16:00:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2001", } @Article{Faulon:2001:SGC, author = "Jean-Loup Faulon", title = "Stochastic generator of chemical structure. 4. {Building} polymeric systems with specified properties", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "580--590", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Zhang:2001:SMP, author = "Linda Yu Zhang and Emilio Gallicchio and Richard A. Friesner and Ronald M. Levy", title = "Solvent models for protein--ligand binding: {Comparison} of implicit solvent {Poisson} and surface generalized {Born} models with explicit solvent simulations", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "591--607", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Grant:2001:SPF, author = "J. Andrew Grant and Barry T. Pickup and Anthony Nicholls", title = "A smooth permittivity function for {Poisson--Boltzmann} solvation methods", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "608--640", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Borodin:2001:IQC, author = "Oleg Borodin and Grant D. Smith and Richard L. Jaffe", title = "Ab initio quantum chemistry and molecular dynamics simulations studies of {LiPF$_6$} \slash poly(ethylene oxide) interactions", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "641--654", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Blomgren:2001:ETB, author = "Fredrik Blomgren and Sven Larsson and Stephen F. Nelsen", title = "Electron transfer in bis(hydrazines), a critical test for application of the {Marcus} model", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "655--664", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Dijkstra:2001:SNU, author = "Fokke Dijkstra and Joop H. van Lenthe", title = "Software news and updates", journal = j-J-COMPUT-CHEM, volume = "22", number = "6", pages = "665--672", day = "30", month = apr, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2001", } @Article{Nobeli:2001:EKB, author = "Irene Nobeli and John B. O. Mitchell and Alexander Alex and Janet M. Thornton", title = "Evaluation of a knowledge-based potential of mean force for scoring docked protein--ligand complexes", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "673--688", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Dardenne:2001:RFU, author = "L. E. Dardenne and A. S. Werneck and M. Oliveira Neto and P. M. Bisch", title = "Reassociation of fragments using multicentered multipolar expansions: peptide junction treatments to investigate electrostatic properties of proteins", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "689--701", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Pacios:2001:III, author = "L. F. Pacios and P. C. G{\'o}mez", title = "Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "702--716", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Sandak:2001:MFS, author = "Bilha Sandak", title = "Multiscale fast summation of long-range charge and dipolar interactions", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "717--731", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Hudaky:2001:PMX, author = "P{\'e}ter Hud{\'a}ky and Imre J{\'a}kli and Attila G. Cs{\'a}sz{\'a}r and Andr{\'a}s Perczel", title = "Peptide models {XXXI}. {Conformational} properties of hydrophobic residues shaping the core of proteins. {An} ab initio study of {$N$}-formyl- {L}-valinamide and {$N$}-formyl- {L}-phenylalaninamide", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "732--751", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Tokmachev:2001:SIS, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff", title = "Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "752--764", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Salvador:2001:EBI, author = "Pedro Salvador and B{\'e}la Paizs and Miquel Duran and S{\'a}ndor Suhai", title = "On the effect of the {BSSE} on intermolecular potential energy surfaces. {Comparison} of a priori and a posteriori {BSSE} correction schemes", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "765--786", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Smedarchina:2001:DPC, author = "Zorka Smedarchina and Antonio Fern{\'a}ndez-Ramos and Willem Siebrand", title = "{DOIT}: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "787--801", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Tang:2001:EIC, author = "Pei Tang and Igor Zubrzycki and Yan Xu", title = "Erratum: {Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane}", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "802--802", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Tang:2001:ICS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{Anglada:2001:EQR, author = "Josep Maria Anglada and Emili Besal{\'u} and Josep Maria Bofill and Ramon Crehuet", title = "Erratum: {On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states}", journal = j-J-COMPUT-CHEM, volume = "22", number = "7", pages = "803--803", month = may, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Anglada:2001:QRP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2001", } @Article{vanEijck:2001:ICSa, author = "Bouke P. van Eijck and Wijnand T. M. Mooij and Jan Kroon", title = "Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. {Part II}. {Accurate} energy minimization", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "805--815", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{vanEijck:2001:ICSb, author = "Bouke P. van Eijck", title = "Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. {Part III}. {Effect} of lattice vibrations", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "816--826", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{Kim:2001:DFT, author = "Chang Kon Kim and Jongok Won and Hoon Sik Kim and Yong Soo Kang and Hong Guang Li and Chan Kyung Kim", title = "Density functional theory studies on the dissociation energies of metallic salts: relationship between lattice and dissociation energies", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "827--834", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Kim:2002:EDF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{Kamishima:2001:CSG, author = "Mayumi Kamishima and Masaaki Kojima and Yuzo Yoshikawa", title = "Calculation of stacking geometries by a modified {MM2} method", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "835--845", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{Loeffler:2001:CSD, author = "Hannes H. Loeffler and Christoph A. Sotriffer and Rudolf H. Winger and Klaus R. Liedl and Bernd M. Rode", title = "Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "846--860", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{Bredow:2001:MPT, author = "Thomas Bredow and Gerald Geudtner and Karl Jug", title = "{MSINDO} parameterization for third-row transition metals", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "861--887", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{Chae:2001:FMS, author = "Chong Hak Chae and Dong Gweon Oh and Whanchul Shin", title = "Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique", journal = j-J-COMPUT-CHEM, volume = "22", number = "8", pages = "888--900", month = jun, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2001", } @Article{Wysokinski:2001:PDD, author = "Rafa{\l} Wysoki{\'n}ski and Danuta Michalska", title = "The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of {platinum(II)} antitumor drugs: cisplatin and carboplatin", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "901--912", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{Fisher:2001:MPB, author = "Luke Fisher and Thomas Holme", title = "{MM3} parameterization for the {B N} dative bond", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "913--922", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{Arulmozhiraja:2001:BRI, author = "Sundaram Arulmozhiraja and Tadatake Sato and Akira Yabe", title = "Benzdiynes revisited: ab initio and density functional theory", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "923--930", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{teVelde:2001:CA, author = "G. te Velde and F. M. Bickelhaupt and E. J. Baerends and C. Fonseca Guerra and S. J. A. van Gisbergen and J. G. Snijders and T. Ziegler", title = "Chemistry with {ADF}", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "931--967", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{Toniolo:2001:ECF, author = "A. Toniolo and M. Persico", title = "Efficient calculation of {Franck--Condon} factors and vibronic couplings in polyatomics", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "968--975", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{Rassolov:2001:BST, author = "Vitaly A. Rassolov and Mark A. Ratner and John A. Pople and Paul C. Redfern and Larry A. Curtiss", title = "6-31{G}* basis set for third-row atoms", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "976--984", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{Borras-Almenar:2001:SNU, author = "J. J. Borr{\'a}s-Almenar and J. M. Clemente-Juan and E. Coronado and B. S. Tsukerblat", title = "Software News and Updates: {{\tt MAGPACK}}: a package to calculate the energy levels, bulk magnetic properties, and inelastic neutron scattering spectra of high nuclearity spin clusters", journal = j-J-COMPUT-CHEM, volume = "22", number = "9", pages = "985--991", day = "15", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2001", } @Article{Kirchhoff:2001:ASB, author = "Paul D. Kirchhoff and Rob Brown and Scott Kahn and Marvin Waldman and C. M. Venkatachalam", title = "Application of structure-based focusing to the estrogen receptor", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "993--1003", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Han:2001:AMS, author = "Kyu-Kwang Han and Ki Hae Kim and Byung Jin Mhin and Hyeon S. Son", title = "Application of the multiensemble sampling to the hydration free energy", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1004--1009", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Tran:2001:CATa, author = "Tran Trung Tran and Herbert Treutlein and Antony W. Burgess", title = "Conformational analysis of thiopeptides: derivation of $sp^2$ sulfur parameters for the {CFF91} force field", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1010--1025", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Tran:2001:CATb, author = "Tran Trung Tran and Herbert Treutlein and Antony W. Burgess", title = "Conformational analysis of thiopeptides: $(\varphi, \psi)$ maps of thio-substituted dipeptides", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1026--1037", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Tiraboschi:2001:ICZ, author = "Gilles Tiraboschi and Marie-Claude Fourni{\'e}-Zaluski and Bernard-Pierre Roques and Nohad Gresh", title = "Intramolecular chelation of {Zn$^{2+}$} by $\alpha$- and $\beta$-mercaptocarboxamides. {A} parallel ab initio and polarizable molecular mechanics investigation. {Assessment} of the role of multipole transferability", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1038--1047", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Cieplak:2001:MMM, author = "Piotr Cieplak and James Caldwell and Peter Kollman", title = "Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and {$N$}-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform\slash water partition coefficients of the nucleic acid bases", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1048--1057", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Bushenkov:2001:AIE, author = "Vladimir A. Bushenkov and J. P. Prates Ramalho and Georgi V. Smirnov", title = "Adsorption integral equation via complex approximation with constraints: kernel of general form", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1058--1066", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Li:2001:TSS, author = "Xiang-Yuan Li and Ji-Feng Liu", title = "A theoretical study of solvent effect and reaction mechanism of electron transfer reaction between indole side chain and phenol side chain of peptide involving tryptophan and tyrosine", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1067--1081", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Kedzierski:2001:ATA, author = "Pawel K{\k{e}}dzierski and W. Andrzej Sokalski", title = "Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1082--1097", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Kamiya:2001:RAS, author = "Narutoshi Kamiya and Junichi Higo", title = "Repeated-annealing sampling combined with multicanonical algorithm for conformational sampling of bio-molecules", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1098--1106", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Morita:2001:INI, author = "Shoji Morita and Shogo Sakai", title = "{IMiCMO}: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1107--1112", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{VanZele:2001:VNS, author = "Christopher J. {Van Zele} and Mark A. Cunningham and Marvin W. Makinen", title = "Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "22", number = "10", pages = "1113--1123", day = "30", month = jul, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2001", } @Article{Basma:2001:SEA, author = "M. Basma and S. Sundara and D. {\c{C}}algan and T. Vernali and R. J. Woods", title = "{Solvated} ensemble averaging in the calculation of partial atomic charges", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1125--1137", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2001", } @Article{Galano:2001:OHA, author = "Annia Galano and J. Ra{\'u}l Alvarez-Idaboy and Luis A. Montero and Annik Vivier-Bunge", title = "{OH} hydrogen abstraction reactions from alanine and glycine: a quantum mechanical approach", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1138--1153", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2001", } @Article{Williams:2001:IIFb, author = "Donald E. Williams", title = "Improved intermolecular force field for molecules containing {H}, {C}, {N}, and {O} atoms, with application to nucleoside and peptide crystals", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1154--1166", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2001", } @Article{Sherer:2001:QCC, author = "Edward C. Sherer and Christopher J. Cramer", title = "Quantum chemical characterization of the cytosine: 2-{Aminopurine} base pair", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1167--1179", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2001", } @Article{Curutchet:2001:SOP, author = "Carles Curutchet and Modesto Orozco and F. Javier Luque", title = "Solvation in octanol: parametrization of the continuum {MST} model", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1180--1193", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2001", } @Article{Cramer:2001:WAE, author = "Christopher J. Cramer and Anne-Marie Kelterer and Alfred D. French", title = "When anomeric effects collide", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1194--1204", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2001", } @Article{Schuler:2001:IGF, author = "Lukas D. Schuler and Xavier Daura and Wilfred F. van Gunsteren", title = "An improved {GROMOS96} force field for aliphatic hydrocarbons in the condensed phase", journal = j-J-COMPUT-CHEM, volume = "22", number = "11", pages = "1205--1218", month = aug, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2001", } @Article{Wang:2001:APF, author = "Junmei Wang and Peter A. Kollman", title = "Automatic parameterization of force field by systematic search and genetic algorithms", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1219--1228", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2001", } @Article{Hassinen:2001:NET, author = "Tommi Hassinen and Mikael Per{\"a}kyl{\"a}", title = "New energy terms for reduced protein models implemented in an off-lattice force field", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1229--1242", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2001", } @Article{Umeda:2001:PMP, author = "Hiroaki Umeda and Shiro Koseki and Umpei Nagashima and Michael W. Schmidt", title = "Parallelization of multireference perturbation calculations with {GAMESS}", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1243--1251", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2001", } @Article{Takahashi:2001:HQM, author = "H. Takahashi and T. Hori and H. Hashimoto and T. Nitta", title = "A hybrid {QM\slash MM} method employing real space grids for {QM} water in the {TIP4P} water solvents", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1252--1261", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2001", } @Article{Pomelli:2001:SAT, author = "Christian Silvio Pomelli and Jacopo Tomasi and Roberto Cammi", title = "A {Symmetry} adapted tessellation of the {GEPOL} surface: applications to molecular properties in solution", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1262--1272", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2001", } @Article{Bringmann:2001:MBC, author = "Gerhard Bringmann and J{\"o}rg M{\"u}hlbacher and Charlotte Repges and J{\"o}rg Fleischhauer", title = "{MD}-based {CD} calculations for the assignment of the absolute axial configuration of the naphthylisoquinoline alkaloid dioncophylline {A}", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1273--1278", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2001", } @Article{Cioslowski:2001:FPC, author = "Jerzy Cioslowski and Agnieszka Szarecka", title = "First-principles conformational analysis of the {C$_{36}$H$_{36}$} spheriphane, a prototype hydrocarbon host cage", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1279--1286", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2001", } @Article{Hayryan:2001:MPS, author = "Shura Hayryan and Chin-Kun Hu and Shun-Yun Hu and Rung-Ji Shang", title = "Multicanonical parallel simulations of proteins with continuous potentials", journal = j-J-COMPUT-CHEM, volume = "22", number = "12", pages = "1287--1296", month = sep, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2001", } @Article{deOliveira:2001:DHF, author = "Gl{\^e}nisson de Oliveira and Jan M. L. Martin and Indira K. C. Silwal and Joel F. Liebman", title = "Definitive heat of formation of methylenimine, {CH$_2$NH}, and of methylenimmonium ion, {CH$_2$NH$_2^+$}, by means of {W2} theory", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1297--1305", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Klopper:2001:EIB, author = "Wim Klopper and Claire C. M. Samson and Gy{\"o}rgy Tarczay and Attila G. Cs{\'a}sz{\'a}r", title = "Equilibrium inversion barrier of {NH$_3$} from extrapolated coupled-cluster pair energies", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1306--1314", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Watanabe:2001:CXR, author = "Noboru Watanabe and Yohei Kamata and Kota Yamauchi and Yasuo Udagawa", title = "Calculation of {X}-ray scattering intensities by means of the coupled cluster singles and doubles model", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1315--1320", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Wang:2001:HRE, author = "F. Wang and H. Mackenzie-Ross and D. A. Winkler and I. E. McCarthy and L. Campbell and M. J. Brunger", title = "A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1321--1333", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Wang:2001:TSP, author = "Li Jie Wang and Se Li and Qian Shu Li", title = "Theoretical studies on a possible synthesis reaction pathway on {N$_8$ (C$_S$)} clusters", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1334--1339", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Price:2001:GPL, author = "Melissa L. P. Price and Dennis Ostrovsky and William L. Jorgensen", title = "Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the {OPLS-AA} force field", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1340--1352", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Kobayashi:2001:TSE, author = "Kaoru Kobayashi and Yuko Sano and Shigeru Nagase", title = "Theoretical study of endohedral metallofullerenes: {Sc$_{3 - n}$La$_n$N@C$_{80}$ ($n = 0$--$3$)}", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1353--1358", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Balucani:2001:GPD, author = "N. Balucani and O. Asvany and Y. T. Lee and R. I. Kaiser and N. Galland and M. T. Rayez and Y. Hannachi", title = "Gas-phase detection of the {HBCC (X$^1\Sigma$)} molecule: a combined crossed beam and computational study of the {B($^2$P) + C$_2$H$_2$($^1\Sigma_g^+$)} reaction", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1359--1365", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Umanskii:2001:TKI, author = "Stanislav Ya. Umanskii and Konstantin P. Novoselov and Airat Kh. Minushev and Magdalena Siodmiak and Gernot Frenking and Anatoli A. Korkin", title = "Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. {Theoretical} study of {TiCl$_4$} ammonolysis", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1366--1376", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1095", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Stanger:2001:SIB, author = "Amnon Stanger and Elena Tkachenko", title = "Strain induced bond localization in strained aromatic compounds with extended $\pi$ systems", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1377--1386", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Mitrasinovic:2001:QCP, author = "Petar M. Mitrasinovic", title = "Quantitative characterization of the {P C} bonds in ylides of phosphorus", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1387--1395", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Langley:2001:MMM, author = "Charles H. Langley and Jenn-Huei Lii and Norman L. Allinger", title = "Molecular mechanics {(MM4)} calculations on carbonyl compounds part {I}: aldehydes", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1396--1425", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Langley:2001:MMCa, author = "Charles H. Langley and Jenn-Huei Lii and Norman L. Allinger", title = "Molecular mechanics calculations on carbonyl compounds. {II}. {Open}-chain ketones", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1426--1450", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Langley:2001:MMCb, author = "Charles H. Langley and Jenn-Huei Lii and Norman L. Allinger", title = "Molecular mechanics calculations on carbonyl compounds. {III}. {Cycloketones}", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1451--1475", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Langley:2001:MMCc, author = "Charles H. Langley and Jenn-Huei Lii and Norman L. Allinger", title = "Molecular mechanics calculations on carbonyl compounds. {IV}. {Heats} of formation", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1476--1483", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2001", } @Article{Choi:2001:NPO, author = "Cheol Ho Choi and Klaus Ruedenberg and Mark S. Gordon", title = "New parallel optimal-parameter fast multipole method {(OPFMM)}", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1484--1501", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Hada:2001:QSN, author = "Masahiko Hada and Jian Wan and Ryoichi Fukuda and Hiroshi Nakatsuji", title = "Quasirelativistic study of {$^{125}$Te} nuclear magnetic shielding constants and chemical shifts", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1502--1508", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Chandra:2001:ROR, author = "Asit K. Chandra and Tadafumi Uchimaru", title = "Reaction of {OH} radical with mono-, di-, and trichloroacetaldehyde: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1509--1521", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Le:2001:ISC, author = "Trung Ngoc Le and Alexander M. Mebel and Ralf I. Kaiser", title = "Ab initio study of {C$_4$H$_3$} potential energy surface and reaction of ground-state carbon atom with propargyl radical", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1522--1535", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Takahashi:2001:TPV, author = "Masae Takahashi and Mitsuo Kira and Kenkichi Sakamoto and Thomas M{\"u}ller and Yitzhak Apeloig", title = "Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1536--1541", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Jemmis:2001:CCC, author = "Eluvathingal D. Jemmis and M. Ramalingam and Elambalassery G. Jayasree", title = "Cationic closo carboranes --- promising weakly coordinating ions", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1542--1551", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Duke:2001:CSO, author = "Brian J. Duke", title = "Choice of Spin--Orbit Correction Terms in {Gaussian} Model Chemistries", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1552--1556", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Lacaze-Dufaure:2001:IMM, author = "Corinne Lacaze-Dufaure and Tzonka Mineva and Nino Russo", title = "On the interaction of {Mo} and {Mo$_2$} with {NH$_3$}, {C$_2$H$_4$}, and {C$_3$H$_6$}", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1557--1564", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2001", } @Article{Hrovat:2001:BCB, author = "David A. Hrovat and Richard Vaughan Williams and Alan C. Goren and Weston Thatcher Borden", title = "{B3LYP} calculations on bishomoaromaticity in substituted semibullvalenes*", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1565--1573", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2001", } @Article{Leininger:2001:SSS, author = "Matthew L. Leininger and C. David Sherrill and Wesley D. Allen and Henry F. {Schaefer III}", title = "Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1574--1589", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/bibnet/authors/h/hartree-douglas-r.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2001", } @Article{Rankin:2001:DFT, author = "Kathryn N. Rankin and Russell J. Boyd", title = "A density functional theory study of the dimers of {HX (X = F, Cl, and Br)}", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1590--1597", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2001", } @Article{Sunoj:2001:CID, author = "R. B. Sunoj and P. Lakshminarasimhan and V. Ramamurthy and J. Chandrasekhar", title = "Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1598--1604", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2001", } @Article{Prall:2001:SEB, author = "Matthias Prall and Alexander Wittkopp and Andrey A. Fokin and Peter R. Schreiner", title = "Substituent effects on the {Bergman} cyclization of ({Z})-1,5-hexadiyne-3-enes: a systematic computational study", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "1605--1614", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2001", } @Article{Frenking:2001:EP, author = "Gernot Frenking and Norman L. Allinger", title = "{Editors}' preface", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "vii--viii", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2001", } @Article{Schleyer:2001:A, author = "Paul von R. Schleyer", title = "An appreciation", journal = j-J-COMPUT-CHEM, volume = "22", number = "13", pages = "ix--xi", month = oct, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2001", } @Article{Barone:2001:NJC, author = "Ver{\'o}nica Barone and Juan E. Peralta and Rub{\'e}n H. Contreras", title = "{NMR} {$^3$J(C$_1$,H$_3$)} couplings in {1-X-bicyclo[1.1.1]pentanes}. {FPT--DFT} and {NBO} studies of hyperconjugative interactions and heavy atom substituent effects", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1615--1621", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Aug 2001", } @Article{Whitehead:2001:MDS, author = "Lewis Whitehead and Colin M. Edge and Jonathan W. Essex", title = "Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1622--1633", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Aug 2001", } @Article{Siegbahn:2001:MAM, author = "P. E. M. Siegbahn", title = "Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1634--1645", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Aug 2001", } @Article{Chandrasekhar:2001:EEC, author = "Jayaraman Chandrasekhar and Martin Saunders and William L. Jorgensen", title = "Efficient exploration of conformational space using the stochastic search method: application to $\beta$-peptide oligomers", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1646--1654", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Aug 2001", } @Article{Rico:2001:CBG, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G. Ram{\'\i}rez and I. Ema", title = "Correspondence between {GTO} and {STO} molecular basis sets", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1655--1665", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2001", } @Article{Poater:2001:PBL, author = "Jordi Poater and Miquel Duran and Miquel Sol{\`a}", title = "Parametrization of the {Becke3-LYP} hybrid functional for a series of small molecules using quantum molecular similarity techniques", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1666--1678", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2001", } @Article{Ferenczy:2001:III, author = "Gy{\"o}rgy G. Ferenczy and J{\'a}nos G. {\'A}ngy{\'a}n", title = "Intra- and intermolecular interactions in crystals of polar molecules. {A} study by the mixed quantum mechanical\slash molecular mechanical {SCMP-NDDO} method", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1679--1690", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2001", } @Article{deViterbo:2001:ANN, author = "V. D. de Viterbo and J. C. Belchior", title = "Artificial neural networks applied for studying metallic complexes", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1691--1701", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2001", } @Article{Chesnut:2001:LFS, author = "D. B. Chesnut", title = "Localization function study of excitation processes in a set of small isoelectronic molecules", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1702--1711", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2001", } @Article{Agrafiotis:2001:MSC, author = "Dimitris K. Agrafiotis and Victor S. Lobanov", title = "Multidimensional scaling of combinatorial libraries without explicit enumeration", journal = j-J-COMPUT-CHEM, volume = "22", number = "14", pages = "1712--1722", day = "15", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2001", } @Article{Pinak:2001:MDS, author = "Miroslav Pinak", title = "Molecular dynamics simulation of thymine glycol-lesioned {DNA} reveals specific hydration at the lesion", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1723--1731", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2001", } @Article{Jongejan:2001:DHT, author = "A. Jongejan and J. A. Jongejan and W. R. Hagen", title = "Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1732--1749", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2001", } @Article{Pang:2001:ECP, author = "Yuan-Ping Pang and Emanuele Perola and Kun Xu and Franklyn G. Prendergast", title = "{EUDOC}: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1750--1771", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2001", } @Article{Kuznetsova:2001:VAP, author = "Tatyana Kuznetsova and Bj{\o}rn Kvamme", title = "Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1772--1781", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2001", } @Article{Ewig:2001:DCI, author = "Carl S. Ewig and Rajiv Berry and Uri Dinur and J{\"o}rg-R{\"u}diger Hill and Ming-Jing Hwang and Haiying Li and Chris Liang and Jon Maple and Zhengwei Peng and Thomas P. Stockfisch and Thomas S. Thacher and Lisa Yan and Xiangshan Ni and Arnold T. Hagler", title = "Derivation of class {II} force fields. {VIII}. {Derivation} of a general quantum mechanical force field for organic compounds", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1782--1800", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Kliesch:2001:EEP, author = "Wolfgang Kliesch", title = "{EQUIPATH} --- an equilibrial path tracing routine for the use with the program package {GAUSSIAN94}", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1801--1816", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Abrahao-Junior:2001:CAH, author = "Odon{\'\i}rio Abrah{\~a}o-J{\'u}nior and Paulo G. B. D. Nascimento and S{\'e}rgio E. Galembeck", title = "Conformational analysis of the {HIV-1} virus reverse transcriptase nonnucleoside inhibitors: {TIBO} and nevirapine", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1817--1829", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Fogolari:2001:MMD, author = "F. Fogolari and G. Esposito and P. Viglino and H. Molinari", title = "Molecular mechanics and dynamics of biomolecules using a solvent continuum model", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1830--1842", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Qian:2001:NPO, author = "Xiaoliang Qian and Daniel Strahs and Tamar Schlick", title = "A new program for optimizing periodic boundary models of solvated biomolecules {(PBCAID)}", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1843--1850", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Delgado:2001:PID, author = "Eduardo J. Delgado and Joel B. Alderete", title = "Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1851--1856", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Schaefer:2001:EAV, author = "Michael Schaefer and Christian Bartels and Fabrice Leclerc and Martin Karplus", title = "Effective atom volumes for implicit solvent models: comparison between {Voronoi} volumes and minimum fluctuation volumes", journal = j-J-COMPUT-CHEM, volume = "22", number = "15", pages = "1857--1879", day = "30", month = nov, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2001", } @Article{Goh:2001:AFA, author = "Sor-Koon Goh and Dennis S. Marynick", title = "Ability of fullerenes to act as $\eta^6$ ligands in transition metal complexes. {A} comparative {PM3(tm)--density} functional theory study", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1881--1886", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Wang:2001:APP, author = "Bing Wang and Ulrich Fleischer and James F. Hinton and Peter Pulay", title = "Accurate prediction of proton chemical shifts. {I}. {Substituted} aromatic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1887--1895", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Mok:2001:ICS, author = "Daniel K. W. Mok and Edmond P. F. Lee and Foo-Tim Chau and John M. Dyke", title = "Ab initio calculations on the and states of {AlNC} and simulation of the {AlNC}-- emission spectra", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1896--1906", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Tao:2001:TSR, author = "Yu-guo Tao and Yi-hong Ding and Jian-jun Liu and Ze-sheng Li and Xu-ri Huang and Chia-Chung Sun", title = "Theoretical study on reaction mechanism of the {CF} radical with nitrogen dioxide", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1907--1919", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Quinet:2001:ATS, author = "Olivier Quinet and Beno{\^\i}t Champagne and Bernard Kirtman", title = "Analytical {TDHF} second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. {Application} to the dynamic {ZPVA} correction", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1920--1932", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Mannfors:2001:PEM, author = "B. Mannfors and N. G. Mirkin and K. Palmo and S. Krimm", title = "A polarizable electrostatic model of the {$N$}-methylacetamide dimer", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1933--1943", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Hauck:2001:GSS, author = "J. Hauck and K. Mika", title = "Ground-state structures of polymers", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1944--1955", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2001", } @Article{Budin:2001:SBL, author = "Nicolas Budin and Nicolas Majeux and Catherine Tenette-Souaille and Amedeo Caflisch", title = "Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1956--1970", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2001", } @Article{Thormann:2001:MDF, author = "Michael Thormann and Miquel Pons", title = "Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1971--1982", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2001", } @Article{Higo:2001:CMM, author = "Junichi Higo and Yasunobu Sugimoto and Katsuzo Wakabayashi and Haruki Nakamura", title = "Collective motions of myosin head derived from backbone molecular dynamics and combination with {X}-ray solution scattering data", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1983--1994", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2001", } @Article{Yanagisawa:2001:IUD, author = "Susumu Yanagisawa and Takao Tsuneda and Kimihiko Hirao", title = "Investigation of the use of density functionals in second- and third-row transition metal dimer calculations", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "1995--2009", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2001", } @Article{Han:2001:DFS, author = "Young-Kyu Han", title = "Density functional studies of {AnF$_6$ (An = U, Np, and Pu)} and {UF$_{6 - n}$Cl$_n$} ($n = 1$--$6$) using hybrid functionals: geometries and vibrational frequencies", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "2010--2017", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2001", } @Article{Filizola:2001:GPP, author = "Marta Filizola and Silvina M. Tasso and Gilda H. Loew and Hugo O. Villar", title = "Global physicochemical properties as activity discriminants for the {mGluR1} subtype of metabotropic glutamate receptors", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "2018--2027", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2001", } @Article{Liu:2001:RGC, author = "Chao-Ping Liu and J. J. Soares Neto", title = "Revisiting the generator coordinate approximation for calculating the ro-vibrational energies of {H}", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "2028--2039", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2001", } @Article{Woods:2001:BRB, author = "Robert J. Woods", title = "Book review: {{\booktitle{Computational Chemistry. A Practical Guide for Applying Techniques to Real World Problems}}, By David Young}", journal = j-J-COMPUT-CHEM, volume = "22", number = "16", pages = "2040--2040", month = dec, year = "2001", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1152", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2001", } @Article{Jayaram:2002:FEC, author = "B. Jayaram and K. McConnell and S. B. Dixit and A. Das and D. L. Beveridge", title = "Free-energy component analysis of 40 protein--{DNA} complexes: a consensus view on the thermodynamics of binding at the molecular level", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "1--14", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Huo:2002:CAS, author = "Shuanghong Huo and Irina Massova and Peter A. Kollman", title = "Computational alanine scanning of the 1:1 human growth hormone--receptor complex", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "15--27", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Scheraga:2002:EPB, author = "Harold A. Scheraga and Jaroslaw Pillardy and Adam Liwo and Jooyoung Lee and Cezary Czaplewski and Daniel R. Ripoll and William J. Wedemeyer and Yelena A. Arnautova", title = "Evolution of physics-based methodology for exploring the conformational energy landscape of proteins", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "28--34", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1154", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Perera:2002:PSS, author = "Lalith Perera and Thomas A. Darden and Lee G. Pedersen", title = "Predicted solution structure of zymogen human coagulation {FVII}", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "35--47", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1155", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Field:2002:SER, author = "Martin J. Field", title = "Simulating enzyme reactions: {Challenges} and perspectives", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "48--58", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1156", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Torrent:2002:CSR, author = "Maricel Torrent and Djamaladdin G. Musaev and Harold Basch and Keiji Morokuma", title = "Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "59--76", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Ball:2002:ENA, author = "Keith D. Ball and Burak Erman and Ken A. Dill", title = "The elastic net algorithm and protein structure prediction", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "77--83", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1158", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Tantillo:2002:TSD, author = "Dean J. Tantillo and K. N. Houk", title = "Transition state docking: a probe for noncovalent catalysis in biological systems. {Application} to antibody-catalyzed ester hydrolysis", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "84--95", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Rajamani:2002:CQM, author = "Ramkumar Rajamani and Jiali Gao", title = "Combined {QM\slash MM} study of the opsin shift in bacteriorhodopsin", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "96--105", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1159", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Orzechowski:2002:TCC, author = "Marek Orzechowski and Piotr Cieplak and Lucjan Piela", title = "Theoretical calculation of the coiled-coil stability in water in the context of its possible use as a molecular rack", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "106--110", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Meller:2002:MFG, author = "Jaroslaw Meller and Michael Wagner and Ron Elber", title = "Maximum feasibility guideline in the design and analysis of protein folding potentials", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "111--118", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10014", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Doruker:2002:DLP, author = "Pemra Doruker and Robert L. Jernigan and Ivet Bahar", title = "Dynamics of large proteins through hierarchical levels of coarse-grained structures", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "119--127", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1160", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Rocchia:2002:RGB, author = "Walter Rocchia and Sundaram Sridharan and Anthony Nicholls and Emil Alexov and Alessandro Chiabrera and Barry Honig", title = "Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: {Applications} to the molecular systems and geometric objects", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "128--137", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Hardin:2002:FFK, author = "Corey Hardin and Michael P. Eastwood and Michael Prentiss and Z. Luthey-Schulten and Peter G. Wolynes", title = "Folding funnels: the key to robust protein structure prediction", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "138--146", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1162", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2001", } @Article{Dominy:2002:INL, author = "Brian N. Dominy and Charles L. {Brooks III}", title = "Identifying native-like protein structures using physics-based potentials", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "147--160", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2001", } @Article{Klimov:2002:TUM, author = "D. K. Klimov and D. Thirumalai", title = "Is there a unique melting temperature for two-state proteins?", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "161--165", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2001", } @Article{Meirovitch:2002:PCP, author = "Hagai Meirovitch", title = "Polymer collapse, protein folding, and the percolation threshold", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "166--171", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1163", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2001", } @Article{Cheng:2002:CPC, author = "Ailan Cheng and David J. Diller and Steven L. Dixon and William J. Egan and George Lauri and Kenneth M. {Merz Jr.}", title = "Computation of the physio-chemical properties and data mining of large molecular collections", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "172--183", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1164", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2001", } @Article{Kalat:2002:QPG, author = "Sam Kalat and Geoff Mann and Jan Hermans", title = "{Qmd-plot}: a graphical utility for rapid preliminary analysis of time series of fluctuating data, developed in the context of molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "184--188", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2001", } @Article{Wojciechowski:2002:DSL, author = "Marek Wojciechowski and Jeffrey Skolnick", title = "Docking of small ligands to low-resolution and theoretically predicted receptor structures", journal = j-J-COMPUT-CHEM, volume = "23", number = "1", pages = "189--197", day = "15", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2001", } @Article{Chen:2002:CIS, author = "I. Jen Chen and Daxu Yin and Alexander D. {MacKerell Jr.}", title = "Combined ab initio \slash empirical approach for optimization of {Lennard-Jones} parameters for polar-neutral compounds", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "199--213", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2001", } @Article{Guvench:2002:AFA, author = "Olgun Guvench and J{\"o}rg Weiser and Peter Shenkin and Istv{\'a}n Kolossv{\'a}ry and W. Clark Still", title = "Application of the frozen atom approximation to the {GB\slash SA} continuum model for solvation free energy", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "214--221", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2001", } @Article{Bruni:2002:CAN, author = "Aline Tha{\'\i}s Bruni and Vitor B. P. Leite and M{\'a}rcia M. C. Ferreira", title = "Conformational analysis: a new approach by means of chemometrics", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "222--236", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2001", } @Article{Li:2002:LSL, author = "Shuhua Li and Jing Ma and Yuansheng Jiang", title = "Linear scaling local correlation approach for solving the coupled cluster equations of large systems", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "237--244", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2001", } @Article{Klepeis:2002:IPH, author = "J. L. Klepeis and C. A. Floudas", title = "Ab initio prediction of helical segments in polypeptides", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "245--266", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10002", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2001", } @Article{Cai:2002:SVM, author = "Yu-Dong Cai and Xiao-Jun Liu and Xue-Biao Xu and Kuo-Chen Chou", title = "Support vector machines for predicting {HIV} protease cleavage sites in protein", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "267--274", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2001", } @Article{Klamt:2002:PAS, author = "Andreas Klamt and Frank Eckert and Martin Hornig and Michael E. Beck and Thorsten B{\"u}rger", title = "Prediction of aqueous solubility of drugs and pesticides with {COSMO-RS}", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "275--281", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2001", } @Article{Strassner:2002:MPF, author = "Thomas Strassner and Markus Busold and Wolfgang A. Herrmann", title = "{MM3} parametrization of four- and five-coordinated rhenium complexes by a genetic algorithm --- which factors influence the optimization performance?", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "282--290", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2001", } @Article{Calaminici:2002:MLF, author = "Patrizia Calaminici and Karl Jug and Andreas M. K{\"o}ster and C{\'e}cile Arbez-Gindre and Constantinos G. Screttas", title = "Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "291--297", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Nov 2001", } @Article{Witter:2002:CSD, author = "Raiker Witter and Wolfram Prie and Ulrich Sternberg", title = "Chemical shift driven geometry optimization", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "298--305", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Nov 2001", } @Article{Ahlrichs:2002:ELA, author = "Reinhart Ahlrichs and Kakha Tsereteli", title = "Efficient linear algebra routines for symmetric matrices stored in packed form", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "306--309", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Nov 2001", } @Article{Ikegami:2002:SDC, author = "Tsutomu Ikegami and Suehiro Iwata", title = "Spectral density calculation by using the {Chebyshev} expansion", journal = j-J-COMPUT-CHEM, volume = "23", number = "2", pages = "310--318", day = "30", month = jan, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10010", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Nov 2001", } @Article{Dennis:2002:SSO, author = "S. Dennis and S. Vajda", title = "Semiglobal simplex optimization and its application to determining the preferred solvation sites of proteins", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "319--334", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Pristovsek:2002:SSS, author = "Primo{\v{z}} Pristov{\v{s}}ek and Heinz R{\"u}terjans and Roman Jerala", title = "Semiautomatic sequence-specific assignment of proteins based on the tertiary structure --- the program {{\tt st2nmr}}", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "335--340", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Benzi:2002:QMS, author = "Caterina Benzi and Roberto Improta and Giovanni Scalmani and Vincenzo Barone", title = "Quantum mechanical study of the conformational behavior of proline and {4R}-hydroxyproline dipeptide analogues in vacuum and in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "341--350", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Sigfridsson:2002:RPC, author = "Emma Sigfridsson and Ulf Ryde and Bruce L. Bush", title = "Restrained point-charge models for disaccharides", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "351--364", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{VandeStreek:2002:IEC, author = "Jacco {Van de Streek} and Paul Verwer and Piet Bennema and Elias Vlieg", title = "On the irrelevance of electrostatics for the crystal structures and polymorphism of long even $n$-alkanes", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "365--370", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Kruger:2002:OLA, author = "Thomas Kr{\"u}ger and Alexander F. Sax", title = "Oligovalent link atoms in embedding calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "371--377", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Ishida:2002:ACE, author = "Kazuhiro Ishida", title = "Accompanying coordinate expansion formulas derived with the solid harmonic gradient", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "378--393", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Otsuka:2002:TAE, author = "Takao Otsuka and Seiji Koizumi and Kazunaka Endo and Hiroyuki Kawabe and Delano P. Chong", title = "Theoretical {Auger} electron spectra of polymers by density functional theory calculations using model dimers", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "394--401", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Yoshioki:2002:DPW, author = "Shuzo Yoshioki", title = "Dynamics of a protein and water molecules surrounding the protein: {Hydrogen}-bonding between vibrating water molecules and a fluctuating protein", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "402--413", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Qu:2002:TSM, author = "Zheng-wang Qu and Hui Zhu and Ze-sheng Li and Qi-yuan Zhang", title = "Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "414--419", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Auer:2002:BSC, author = "Alexander A. Auer and Trygve Helgaker and Wim Klopper", title = "Basis-set completeness profiles in two dimensions", journal = j-J-COMPUT-CHEM, volume = "23", number = "3", pages = "420--425", month = feb, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2001", } @Article{Cai:2002:FAE, author = "Wensheng Cai and Xueguang Shao", title = "A fast annealing evolutionary algorithm for global optimization", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "427--435", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2002", } @Article{Zheng:2002:SSE, author = "Kangcheng Zheng and Juping Wang and Yong Shen and Wenlie Peng and Fengcun Yun", title = "Studies on $4,7$-di-substitution effects of one ligand in {[Ru(Phen)$_3$]$^2$} with {DFT} method", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "436--443", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2002", } @Article{Valdes:2002:IDS, author = "H. Vald{\'e}s and J. A. Sordo", title = "Ab initio and {DFT} studies on {van der Waals} trimers: The {OCS $\cdot$ (CO$_2$)$_2$} complexes", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "444--455", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2002", } @Article{VanEijck:2002:CSP, author = "Bouke P. {Van Eijck}", title = "Crystal structure predictions using five space groups with two independent molecules. {The} case of small organic acids", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "456--462", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2002", } @Article{Nakamura:2002:NMP, author = "Shugo Nakamura and Daisuke Kyono and Mitsunori Ikeguchi and Kentaro Shimizu", title = "New method for parallel computation of {Hessian} matrix of conformational energy function in internal coordinates", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "463--469", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2002", } @Article{Ono:2002:CFF, author = "Satoshi Ono and Masataka Kuroda and Junichi Higo and Nobuyuki Nakajima and Haruki Nakamura", title = "Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "470--476", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2002", } @Article{Ko:2002:RCL, author = "Gwon Hee Ko and William H. Fink", title = "Rapidly converging lattice sums for nonelectrostatic interactions", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "477--483", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2002", } @Article{Jaqaman:2002:NSW, author = "Khuloud Jaqaman and Peter J. Ortoleva", title = "New space warping method for the simulation of large-scale macromolecular conformational changes", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "484--491", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2002", } @Article{Wang:2002:APP, author = "Bing Wang and James F. Hinton and Peter Pulay", title = "Accurate prediction of proton chemical shifts. {II}. {Peptide} analogues", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "492--497", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2002", } @Article{Repasky:2002:ISH, author = "Matthew P. Repasky and Jayaraman Chandrasekhar and William L. Jorgensen", title = "Improved semiempirical heats of formation through the use of bond and group equivalents", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "498--510", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2002", } @Article{Nakamura:2002:MCS, author = "Hideaki Nakamura", title = "{Monte Carlo} sampling algorithm for searching a scale-transformed energy space of polypeptides", journal = j-J-COMPUT-CHEM, volume = "23", number = "4", pages = "511--516", month = mar, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2002", } @Article{Gallicchio:2002:SNH, author = "Emilio Gallicchio and Linda Yu Zhang and Ronald M. Levy", title = "The {SGB\slash NP} hydration free energy model based on the surface generalized {Born} solvent reaction field and novel nonpolar hydration free energy estimators", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "517--529", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2002", } @Article{Mishra:2002:ITS, author = "S. K. Mishra and P. C. Mishra", title = "An ab initio theoretical study of electronic structure and properties of 2'-deoxyguanosine in gas phase and aqueous media", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "530--540", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2002", } @Article{Marsal:2002:VTV, author = "Philippe Marsal and Michel Roche", title = "Variational treatment of the vibrational {Hamiltonian} for {NH$_3$} and {H$_2$NO}", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "541--547", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2002", } @Article{Villa:2002:CFE, author = "Alessandra Villa and Alan E. Mark", title = "Calculation of the free energy of solvation for neutral analogs of amino acid side chains", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "548--553", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Feb 2002", } @Article{Munoz:2002:HSB, author = "J. Mu{\~n}oz and X. Barril and B. Hern{\'a}ndez and Modesto Orozco and F. Javier Luque", title = "Hydrophobic similarity between molecules: a {MST}-based hydrophobic similarity index", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "554--563", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Feb 2002", } @Article{Liu:2002:CRI, author = "Wenjian Liu and Robert Franke", title = "Comprehensive relativistic ab initio and density functional theory studies on {PtH}, {PtF}, {PtCl}, and {Pt(NH$_3$)$_2$Cl$_2$}", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "564--575", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2002", } @Article{Dallos:2002:DEM, author = "Michal Dallos and Hans Lischka and Elizete Ventura {Do Monte} and Michael Hirsch and Wolfgang Quapp", title = "Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: the {S$_0$} surface of {H$_2$CO} and the {T$_1$} and {T$_2$} surfaces of acetylene", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "576--583", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2002", } @Article{Kim:2002:EDF, author = "Chang Kon Kim and Hongok Won and Hoon Sik Kim and Yong Soo Kang and Hong Guang Li and Chan Kyung Kim", title = "Erratum: Density functional theory studies on the dissociation energies of metallic salts: {Relationship} between lattice and dissociation energies", journal = j-J-COMPUT-CHEM, volume = "23", number = "5", pages = "584--584", day = "15", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Kim:2001:DFT}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2002", } @Article{Klein:2002:ICS, author = "Roger A. Klein", title = "Ab initio conformational studies on diols and binary diol-water systems using {DFT} methods. {Intramolecular} hydrogen bonding and 1:1 complex formation with water", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "585--599", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2002", } @Article{Tsodikov:2002:NCP, author = "Oleg V. Tsodikov and M. Thomas {Record Jr.} and Yuri V. Sergeev", title = "Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "600--609", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2002", } @Article{Ferre:2002:SFF, author = "Nicolas Ferr{\'e} and Xavier Assfeld and Jean-Louis Rivail", title = "Specific force field parameters determination for the hybrid ab initio {QM\slash MM LSCF} method", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "610--624", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2002", } @Article{Liu:2002:TSMa, author = "Jian-Jun Liu and Yi-Hong Ding and Yu-Guo Tao and Ji-Kang Feng and Chia-Chung Sun", title = "Theoretical study on the mechanism of the {$^1$CHCl + NO} reaction", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "625--649", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2002", } @Article{Langella:2002:CAT, author = "Emma Langella and Nadia Rega and Roberto Improta and Orlando Crescenzi and Vincenzo Barone", title = "Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional\slash continuum solvent model", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "650--661", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2002", } @Article{Fattebert:2002:DFT, author = "Jean-Luc Fattebert and Fran{\c{c}}ois Gygi", title = "Density functional theory for efficient ab initio molecular dynamics simulations in solution", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "662--666", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2002", } @Article{Carpenter:2002:CPC, author = "John E. Carpenter", title = "Computation of pressure components due to {Class II} force fields", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "667--672", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2002", } @Article{Skeel:2002:MGM, author = "Robert D. Skeel and Ismail Tezcan and David J. Hardy", title = "Multiple grid methods for classical molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "23", number = "6", pages = "673--684", day = "30", month = apr, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2002", } @Article{Leon:2002:IPS, author = "Salvador Le{\'o}n and David Zanuy and Carlos Alem{\'a}n", title = "Influence of the presence of small gas molecules in the structure of comblike polyacrylates: a {Monte Carlo} study", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "685--696", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2002", } @Article{Comba:2002:NMM, author = "Peter Comba and Rainer Remenyi", title = "A new molecular mechanics force field for the oxidized form of blue copper proteins", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "697--705", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2002", } @Article{Goncalves:2002:NAF, author = "Paulo F. B. Gon{\c{c}}alves and Hubert Stassen", title = "New approach to free energy of solvation applying continuum models to molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "706--714", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2002", } @Article{Kazmierkiewicz:2002:EBR, author = "Rajmund Ka{\'z}mierkiewicz and Adam Liwo and Harold A. Scheraga", title = "Energy-based reconstruction of a protein backbone from its $\alpha$-carbon trace by a {Monte-Carlo} method", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "715--723", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2002", } @Article{Golebiowski:2002:RSC, author = "J{\'e}r{\^o}me Golebiowski and V{\'e}ronique Lamare and Manuel F. Ruiz-L{\'o}pez", title = "Rb$^+$ {\slash Cs$^+$} selectivity of benzo and tribenzo derivatives of the {21C7} crown ether. {A} density functional study", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "724--731", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2002", } @Article{Castano:2002:RBB, author = "Obis Casta{\~n}o and Ra{\'u}l Palmeiro and Luis Manuel Frutos and Jos{\'e} Luisandr{\'e}s", title = "Role of bifurcation in the bond shifting of cyclooctatetraene", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "732--736", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2002", } @Article{Vasilyev:2002:FPE, author = "Vladislav Vasilyev and Enrico O. Purisima", title = "A fast pairwise evaluation of molecular surface area", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "737--745", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2002", } @Article{Bultinck:2002:GPD, author = "Patrick Bultinck and Stijn Augustynen and Hans W. Hilbers and Ed E. Moret and Jan P. Tollenaere", title = "{Generate}: a program for {$3$-D} structure generation and conformational analysis of peptides and peptidomimetics", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "746--754", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2002", } @Article{Carpenter:2002:APA, author = "John E. Carpenter and Alan Christoffels and Yael Weinbach and Winston A. Hide", title = "Assessment of the parallelization approach of {{\tt d2\_cluster}} for high-performance sequence clustering", journal = j-J-COMPUT-CHEM, volume = "23", number = "7", pages = "755--757", month = may, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:38 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", URL = "http://www.sanbi.ac.za/CODES", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2002", } @Article{Visscher:2002:DEQ, author = "Lucas Visscher", title = "The {Dirac} equation in quantum chemistry: {Strategies} to overcome the current computational problems", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "759--766", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2002", } @Article{Stoll:2002:REC, author = "Hermann Stoll and Bernhard Metz and Michael Dolg", title = "Relativistic energy-consistent pseudopotentials --- recent developments", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "767--778", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2002", } @Article{VanWullen:2002:SDT, author = "Christoph {Van W{\"u}llen}", title = "Spin densities in two-component relativistic density functional calculations: {Noncollinear} versus collinear approach", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "779--785", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2002", } @Article{Dyall:2002:SSR, author = "Kenneth G. Dyall", title = "A systematic sequence of relativistic approximations", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "786--793", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2002", } @Article{Kaupp:2002:CET, author = "Martin Kaupp and Roman Reviakine and Olga L. Malkina and Alexei Arbuznikov and Bernd Schimmelpfennig and Vladimir G. Malkin", title = "Calculation of electronic $g$-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "794--803", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2002", } @Article{Autschbach:2002:DRE, author = "J. Autschbach and S. Siekierski and M. Seth and P. Schwerdtfeger and W. H. E. Schwarz", title = "Dependence of relativistic effects on electronic configuration in the neutral atoms of $d$- and $f$-block elements", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "804--813", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2002", } @Article{Saue:2002:FCR, author = "Trond Saue and Trygve Helgaker", title = "Four-component relativistic {Kohn--Sham} theory", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "814--823", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2002", } @Article{Kleinschmidt:2002:SOC, author = "Martin Kleinschmidt and J{\"o}rg Tatchen and Christel M. Marian", title = "Spin-orbit coupling of {DFT\slash MRCI} wavefunctions: {Method}, test calculations, and application to thiophene", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "824--833", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2002", } @Article{Garcia-Hernandez:2002:CSR, author = "Maite Garc{\'\i}a-Hern{\'a}ndez and Christa Lauterbach and Sven Kr{\"u}ger and Alexei Matveev and Notker R{\"o}sch", title = "Comparative study of relativistic density functional methods applied to actinide species {AcO$_2^{2+}$} and {AcF$_6$} for {Ac = U}, {Np}", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "834--846", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2002", } @Article{Nakajima:2002:RES, author = "Takahito Nakajima and Takeshi Yanai and Kimihiko Hirao", title = "Relativistic electronic structure theory", journal = j-J-COMPUT-CHEM, volume = "23", number = "8", pages = "847--860", month = jun, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2002", } @Article{Henchman:2002:EHS, author = "Richard H. Henchman and J. Andrew McCammon", title = "Extracting hydration sites around proteins from explicit water simulations", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "861--869", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2002", } @Article{PereiraDaSilva:2002:QBP, author = "Andre Elvas {Pereira Da Silva} and Geraldo {Magela E. Silva}", title = "Quantum bits with polyacetylene", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "870--873", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2002", } @Article{Li:2002:TIE, author = "Xiang-Yuan Li and Chun-Xiu Hu", title = "Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "874--886", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2002", } @Article{Hirsch:2002:IRM, author = "Michael Hirsch and Wolfgang Quapp", title = "Improved {RGF} method to find saddle points", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "887--894", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2002", } @Article{Neugebauer:2002:QCC, author = "Johannes Neugebauer and Markus Reiher and Carsten Kind and Bernd A. Hess", title = "Quantum chemical calculation of vibrational spectra of large molecules --- {Raman} and {IR} spectra for {Buckminsterfullerene}", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "895--910", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2002", } @Article{Widjaja:2002:PCS, author = "Effendi Widjaja and Marc Garland", title = "Pure component spectral reconstruction from mixture data using {SVD}, global entropy minimization, and simulated annealing. {Numerical} investigations of admissible objective functions using a synthetic 7-species data set", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "911--919", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2002", } @Article{Wang:2002:AEG, author = "Fan Wang and Lemin Li", title = "Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "920--927", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2002", } @Article{Amatatsu:2002:ISE, author = "Yoshiaki Amatatsu", title = "Ab initio study on the electronic structures of styrene in the {Franck--Condon} region", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "928--937", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2002", } @Article{Greene:2002:ICE, author = "Katherine R. Greene and Kyle A. Beran", title = "Isomers of {C$_{20}$}: an energy profile", journal = j-J-COMPUT-CHEM, volume = "23", number = "9", pages = "938--942", day = "15", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2002", } @Article{Buenker:2002:UEM, author = "R. J. Buenker and J. L. Whitten and E. I. Izgorodina and H.-P. Liebermann and D. B. Kokh", title = "Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster\slash adsorbate systems", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "943--949", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2002", } @Article{Amatatsu:2002:ISP, author = "Yoshiaki Amatatsu", title = "Ab initio study on the photochemical behavior of styrene", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "950--956", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2002", } @Article{Witek:2002:ISA, author = "Henryk A. Witek and Yoong-Kee Choe and James P. Finley and Kimihiko Hirao", title = "Intruder state avoidance multireference {M{\o}ller--Plesset} perturbation theory", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "957--965", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2002", } @Article{Helal:2002:ICS, author = "Mustafa R. Helal and Yaser A. Yousef and Akef T. Afaneh", title = "Ab initio calculations of the stabilization energies of the conformational and the structural isomers of {C$_3$H$_7$X} where {X = F, Cl, and Br}", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "966--976", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2002", } @Article{Kahn:2002:POA, author = "Kalju Kahn and Thomas C. Bruice", title = "Parameterization of {OPLS--AA} force field for the conformational analysis of macrocyclic polyketides", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "977--996", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 May 2002", } @Article{Torii:2002:ICM, author = "Hajime Torii", title = "Intensity-carrying modes important for vibrational polarizabilities and hyperpolarizabilities of molecules: {Derivation} from the algebraic properties of formulas and applications", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "997--1006", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 May 2002", } @Article{Gomes:2002:EGE, author = "Andr{\'e} Severo Pereira Gomes and Rog{\'e}rio Custodio", title = "Exact {Gaussian} expansions of {Slater}-type atomic orbitals", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "1007--1012", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2002", } @Article{Derepas:2002:CWU, author = "A.-L. Derepas and J.-M. Soudan and V. Brenner and J.-P. Dognon and Ph. Milli{\'e}", title = "Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?", journal = j-J-COMPUT-CHEM, volume = "23", number = "10", pages = "1013--1030", day = "30", month = jul, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2002", } @Article{Liu:2002:TSMb, author = "Jian-Jun Liu and Yi-Hong Ding and Yu-Guo Tao and Ji-Kang Feng and Chia-Chung Sun", title = "Theoretical study on the mechanism of the {$^3$CH$_2$ + NO$_2$} reaction", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1031--1044", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2002", } @Article{Price:2002:MPF, author = "Daniel J. Price and Charles L. {Brooks III}", title = "Modern protein force fields behave comparably in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1045--1057", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2002", } @Article{Ryde:2002:QCG, author = "Ulf Ryde and Lars Olsen and Kristina Nilsson", title = "Quantum chemical geometry optimizations in proteins using crystallographic raw data", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1058--1070", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2002", } @Article{Ida:2002:ESS, author = "T. Ida and M. Mizuno and K. Endo", title = "Electronic state of small and large cavities for methane hydrate", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1071--1075", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10095", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2002", } @Article{Bobrowski:2002:ISM, author = "Maciej Bobrowski and Adam Liwo and Stanis{\l}aw O{\l}dziej and Danuta Jeziorek and Tadeusz Ossowski", title = "Ab initio study of the mechanism of singlet-dioxygen addition to hydroxyaromatic compounds: {Negative} evidence for the involvement of peroxa and endoperoxide intermediates", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1076--1089", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2002", } @Article{Mallik:2002:DED, author = "Buddhadeb Mallik and Artem Masunov and Themis Lazaridis", title = "Distance and exposure dependent effective dielectric function", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1090--1099", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2002", } @Article{Whitfield:2002:GSG, author = "T. W. Whitfield and John E. Straub", title = "Gravitational smoothing as a global optimization strategy", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1100--1103", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2002", } @Article{Shalabi:2002:FAF, author = "A. S. Shalabi", title = "{F$_A$(I):Au$^+$} and {F$_A$(II):Cu$^+$} laser activity and photographic sensitization at the low coordinated surfaces of {AgBr} ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1104--1120", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2002", } @Article{Shepard:2002:RCE, author = "Ron Shepard and Isaiah Shavitt and Hans Lischka", title = "Reducing {I/O} costs for the eigenvalue procedure in large-scale configuration interaction calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "11", pages = "1121--1125", month = aug, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:39 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/bibnet/authors/h/hartree-douglas-r.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2002", } @Article{Yasar:2002:EMS, author = "Fatih Ya{\c{s}}ar and Handan Arkin and Tarik {\c{C}}elik and Bernd A. Berg and Hagai Meirovitch", title = "Efficiency of the multicanonical simulation method as applied to peptides of increasing size: the heptapeptide deltorphin", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1127--1134", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2002", } @Article{Davila:2002:AMT, author = "L. Y. A. D{\'a}vila and M. J. Caldas", title = "Applicability of {MNDO} techniques {AM1} and {PM3} to ring-structured polymers", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1135--1142", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2002", } @Article{Schwarzl:2002:CCL, author = "Sonja M. Schwarzl and Thomas B. Tschopp and Jeremy C. Smith and Stefan Fischer", title = "Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction?", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1143--1149", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2002", } @Article{Baker:2002:EPA, author = "Jon Baker and Peter Pulay", title = "An efficient parallel algorithm for the calculation of canonical {MP2} energies", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1150--1156", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2002", } @Article{Pitarch-Ruiz:2002:RCS, author = "Jos{\'e} Pitarch-Ruiz and Jos{\'e} S{\'a}nchez-Mar{\'\i}n and Daniel Maynau", title = "Reducing {CAS-SDCI} space. {Using} selected spaces in configuration interaction calculations in an efficient way", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1157--1165", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2002", } @Article{Nakano:2002:QDP, author = "Haruyuki Nakano and Ryuma Uchiyama and Kimihiko Hirao", title = "Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1166--1175", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2002", } @Article{Exner:2002:PRSa, author = "Thomas E. Exner and Matthias Keil and J{\"u}rgen Brickmann", title = "Pattern recognition strategies for molecular surfaces. {I}. {Pattern} generation using fuzzy set theory", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1176--1187", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2002", } @Article{Exner:2002:PRSb, author = "Thomas E. Exner and Matthias Keil and J{\"u}rgen Brickmann", title = "Pattern recognition strategies for molecular surfaces. {II}. {Surface} complementarity", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1188--1197", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2002", } @Article{DeProft:2002:ACD, author = "F. {De Proft} and C. {Van Alsenoy} and A. Peeters and W. Langenaeker and P. Geerlings", title = "Atomic charges, dipole moments, and {Fukui} functions using the {Hirshfeld} partitioning of the electron density", journal = j-J-COMPUT-CHEM, volume = "23", number = "12", pages = "1198--1209", month = sep, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2002", } @Article{Mark:2002:SDL, author = "Pekka Mark and Lennart Nilsson", title = "Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1211--1219", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jul 2002", } @Article{Jiang:2002:CPE, author = "He Jiang and Dominic Appadoo and Evan Robertson and Don McNaughton", title = "A comparison of predicted and experimental vibrational spectra in some small fluorocarbons", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1220--1225", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jul 2002", } @Article{Hori:2002:SCC, author = "Kenzi Hori and Nobumitsu Dou and Katsuhiko Okano and Ai Ohgami and Hiroshi Tsukube", title = "Stable conformations of {12-crown-O$_3$N} and its {Li$^+$} complex in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1226--1235", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jul 2002", } @Article{Kuttel:2002:CSS, author = "Michelle Kuttel and J. W. Brady and Kevin J. Naidoo", title = "Carbohydrate solution simulations: {Producing} a force field with experimentally consistent primary alcohol rotational frequencies and populations", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1236--1243", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2002", } @Article{Luo:2002:APB, author = "Ray Luo and Laurent David and Michael K. Gilson", title = "Accelerated {Poisson--Boltzmann} calculations for static and dynamic systems", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1244--1253", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2002", } @Article{Vasilyev:2002:DED, author = "Vladislav Vasilyev", title = "Determination of the effective dielectric constant from the accurate solution of the {Poisson} equation", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1254--1265", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2002", } @Article{Tsipis:2002:MAD, author = "Athanassios C. Tsipis and Constantinos A. Tsipis", title = "Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. {A} quantum chemical model study", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1266--1280", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2002", } @Article{Antony:2002:BDC, author = "Jens Antony and Nohad Gresh and Lars Olsen and Lars Hemmingsen and Christopher J. Schofield and Rogert Bauer", title = "Binding of {D}- and {L}-captopril inhibitors to metallo-$\beta$-lactamase studied by polarizable molecular mechanics and quantum mechanics", journal = j-J-COMPUT-CHEM, volume = "23", number = "13", pages = "1281--1296", month = oct, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2002", } @Article{Onufriev:2002:EBR, author = "Alexey Onufriev and David A. Case and Donald Bashford", title = "Effective {Born} radii in the generalized {Born} approximation: the importance of being perfect", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1297--1304", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2002", } @Article{Constans:2002:LSA, author = "Pere Constans", title = "Linear scaling approaches to quantum macromolecular similarity: {Evaluating} the similarity function", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1305--1313", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2002", } @Article{Titmuss:2002:CLS, author = "Stephen J. Titmuss and Peter L. Cummins and Alistair P. Rendell and Andrey A. Bliznyuk and Jill E. Gready", title = "Comparison of linear-scaling semiempirical methods and combined quantum mechanical\slash molecular mechanical methods for enzymic reactions. {II}. {An} energy decomposition analysis", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1314--1322", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2002", } @Article{Higo:2002:HSH, author = "Junichi Higo and Masayoshi Nakasako", title = "Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic {X}-ray crystal structure analyses: {On} the correlation between crystal water sites, solvent density, and solvent dipole", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1323--1336", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2002", } @Article{Takashima:2002:NPA, author = "Hajime Takashima and So Yamada and Shigeru Obara and Kunihiro Kitamura and Shinjiro Inabata and Nobuaki Miyakawa and Kazutoshi Tanabe and Umpei Nagashima", title = "A novel parallel algorithm for large-scale {Fock} matrix construction with small locally distributed memory architectures: {RT} parallel algorithm", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1337--1346", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2002", } @Article{Fradera:2002:ELD, author = "Xavier Fradera and Miquel Sol{\`a}", title = "Electron localization and delocalization in open-shell molecules", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1347--1356", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Sep 2002", } @Article{Lu:2002:GTN, author = "Qingzhang Lu and Guoli Shen and Ruqin Yu", title = "Genetic training of network using chaos concept: {Application} to {QSAR} studies of vibration modes of tetrahedral halides", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1357--1365", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Sep 2002", } @Article{Wu:2002:DID, author = "Yang Wu and Yi-Hong Ding and Jing-Fa Xiao and Ze-Sheng Li and Xu-Ri Huang and Chia-Chung Sun", title = "Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of {H} atoms with {GeD$_n$ (CH$_3$)$_{4 - n}$ ($n = 1$--$4$)}", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1366--1374", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Sep 2002", } @Article{Novoselov:2002:CST, author = "Konstantin P. Novoselov and Denis B. Shirabaikin and Stanislav Ya. Umanskii and Alexander S. Vladimirov and Airat Kh. Minushev and Anatoli A. Korkin", title = "{CHIMERA}: a software tool for reaction rate calculations and kinetics and thermodynamics analysis", journal = j-J-COMPUT-CHEM, volume = "23", number = "14", pages = "1375--1389", day = "15", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:40 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Sep 2002", } @Article{Liao:2002:CSM, author = "Meng-Sheng Liao and Steve Scheiner", title = "Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1391--1403", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2002", } @Article{Xie:2002:TSG, author = "Li Xie and Haiyan Liu", title = "The treatment of solvation by a generalized {Born} model and a self-consistent charge-density functional theory-based tight-binding method", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1404--1415", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10164", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2002", } @Article{Kony:2002:IOA, author = "D. Kony and W. Damm and S. Stoll and W. F. {Van Gunsteren}", title = "An improved {OPLS--AA} force field for carbohydrates", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1416--1429", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Sep 2002", } @Article{Jacquemin:2002:IAD, author = "Denis Jacquemin and Beno{\^\i}t Champagne and Jean-Marie Andr{\'e} and Erik Deumens and Yngve {\"o}hrn", title = "Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1430--1444", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Sep 2002", } @Article{Kinoshita:2002:MPA, author = "Masahiro Kinoshita and Yoshiki Sugai", title = "Methodology of predicting approximate shapes and size distribution of micelles: {Illustration} for simple models", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1445--1455", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2002", } @Article{Xiao:2002:DID, author = "Jing-Fa Xiao and Ze-Sheng Li and Jing-Yao Liu and Li Sheng and Chia-Chung Sun", title = "{DFT} and ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with {CH$_{4 - n}$F$_n$ ($n = 1$--$3$)}", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1456--1465", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2002", } @Article{Morita:2002:WPC, author = "Akihiro Morita", title = "Water polarizability in condensed phase: ab initio evaluation by cluster approach", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1466--1471", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2002", } @Article{Urata:2002:AII, author = "Shingo Urata and Seiji Tsuzuki and Masuhiro Mikami and Akira Takada and Tadafumi Uchimaru and Akira Sekiya", title = "Analysis of the intermolecular interaction between {CH$_3$OCH$_3$}, {CF$_3$OCH$_3$}, {CF$_3$OCF$_3$}, and {CH$_4$}: {High} level ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1472--1479", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2002", } @Article{Smith:2002:RQC, author = "Grant D. Smith and Oleg Borodin and Dmitry Bedrov", title = "A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1480--1488", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2002", } @Article{Biegler-Konig:2002:UAP, author = "Friedrich Biegler-K{\"o}nig and Jens Sch{\"o}nbohm", title = "Update of the {AIM2000-Program} for atoms in molecules", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1489--1494", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2002", } @Article{Quinet:2002:ATS, author = "Olivier Quinet and Beno{\^\i}t Champagne and Bernard Kirtman", title = "Analytical {TDHF} second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. {Application} to the dynamic {ZPVA} correction", journal = j-J-COMPUT-CHEM, volume = "23", number = "15", pages = "1495--1496", day = "30", month = nov, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2002", } @Article{Ren:2002:CTI, author = "Pengyu Ren and Jay W. Ponder", title = "Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1497--1506", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2002", } @Article{Sefcik:2002:DCE, author = "Jan Sefcik and Ersan Demiralp and Tahir Cagin and William A. {Goddard III}", title = "Dynamic {Charge Equilibration-Morse} stretch force field: {Application} to energetics of pure silica zeolites", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1507--1514", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2002", } @Article{Kaminski:2002:DPF, author = "George A. Kaminski and Harry A. Stern and B. J. Berne and Richard A. Friesner and Yixiang X. Cao and Robert B. Murphy and Ruhong Zhou and Thomas A. Halgren", title = "Development of a polarizable force field for proteins via ab initio quantum chemistry: {First} generation model and gas phase tests", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1515--1531", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2002", } @Article{Chaumont:2002:MQT, author = "Alain Chaumont and Georges Wipff", title = "Macrotricyclic quaternary tetraammonium receptors: {Halide} anion recognition and interfacial activity at an aqueous interface. {A} molecular dynamics investigation", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1532--1543", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2002", } @Article{Davies:2002:PRM, author = "E. Keith Davies and Meir Glick and Karl N. Harrison and W. Graham Richards", title = "Pattern recognition and massively distributed computing", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1544--1550", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2002", } @Article{Lin:2002:TSS, author = "Jin-Qiu Lin and Shi-Wei Luo and Yun-Dong Wu", title = "Theoretical study of sheets formed by $\beta$-peptides", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1551--1558", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Oct 2002", } @Article{Massova:2002:PKM, author = "Irina Massova and Peter A. Kollman", title = "p {K$_a$}, {MM}, and {QM} studies of mechanisms of $\beta$-lactamases and penicillin-binding proteins: {Acylation} step", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1559--1576", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Oct 2002", } @Article{Barthe:2002:HMP, author = "Philippe Barthe and Christian Roumestand and H{\'e}l{\`e}ne D{\'e}m{\'e}n{\'e} and Laurent Chiche", title = "Helix motion in protein {C12A-p8$^{MTCP} 1$}: {Comparison} of molecular dynamics simulations and multifield {NMR} relaxation data", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1577--1586", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Oct 2002", } @Article{Suarez:2002:MDS, author = "Dimas Su{\'a}rez and Natalia D{\'\i}az and Kenneth M. {Merz Jr.}", title = "Molecular dynamics simulations of the dinuclear zinc-$\beta$-lactamase from {Bacteroides} fragilis complexed with imipenem", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1587--1600", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Oct 2002", } @Article{Repasky:2002:PPP, author = "Matthew P. Repasky and Jayaraman Chandrasekhar and William L. Jorgensen", title = "{PDDG\slash PM3} and {PDDG\slash MNDO}: {Improved} semiempirical methods", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1601--1622", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10162", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2002", } @Article{Jakalian:2002:FEG, author = "Araz Jakalian and David B. Jack and Christopher I. Bayly", title = "Fast, efficient generation of high-quality atomic charges. {AM1-BCC} model: {II}. {Parameterization} and validation", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1623--1641", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2002", } @Article{Li:2002:MMG, author = "Qian-Shu Li and Rui-Hua L{\"u} and Yaoming Xie and Henry F. {Schaefer III}", title = "Molecules for materials: {Germanium} hydride neutrals and anions. {Molecular} structures, electron affinities, and thermochemistry of {GeH$_n$ \slash GeH} ($n = 0$--$4$) and {Ge$_2$H$_n$ \slash Ge$_2$H} ($n = 0$--$6$)", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1642--1655", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10397", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2002", } @Article{Kairys:2002:EDM, author = "Visvaldas Kairys and Michael K. Gilson", title = "Enhanced docking with the mining minima optimizer: {Acceleration} and side-chain flexibility", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "1656--1670", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2002", } @Article{Frenking:2002:F, author = "Gernot Frenking and William L. Jorgensen", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "23", number = "16", pages = "vi--vii", month = dec, year = "2002", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:41 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Dec 2002", } @Article{Harvey:2003:MNA, author = "Stephen C. Harvey and Chunlin Wang and Stephane Teletchea and Richard Lavery", title = "Motifs in nucleic acids: {Molecular} mechanics restraints for base pairing and base stacking", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "1--9", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2002", } @Article{Smellie:2003:CAI, author = "Andrew Smellie and Robert Stanton and Randy Henne and Steve Teig", title = "Conformational analysis by intersection: {CONAN}", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "10--20", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2002", } @Article{Okur:2003:UPC, author = "Asim Okur and Bentley Strockbine and Viktor Hornak and Carlos Simmerling", title = "Using {PC} clusters to evaluate the transferability of molecular mechanics force fields for proteins", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "21--31", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10184", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2002", } @Article{Curutchet:2003:TFC, author = "C. Curutchet and A. Salichs and X. Barril and Modesto Orozco and F. Javier Luque", title = "Transferability of fragmental contributions to the octanol\slash water partition coefficient: an {NDDO}-based {MST} study", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "32--45", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10155", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2002", } @Article{Alagona:2003:IMS, author = "Giuliano Alagona and Caterina Ghio and Peter A. Kollman", title = "The intramolecular mechanism for the second proton transfer in triosephosphate isomerase {(TIM)}: a {QM\slash FE} approach", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "46--56", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2002", } @Article{Sherer:2003:FAM, author = "Edward C. Sherer and Darrin M. York and Christopher J. Cramer", title = "Fast approximate methods for calculating nucleic acid base pair interaction energies", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "57--67", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2002", } @Article{Brown:2003:CWN, author = "Scott Brown and Teresa Head-Gordon", title = "Cool walking: a new {Markov} chain {Monte Carlo} sampling method", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "68--76", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2002", } @Article{Barash:2003:ISL, author = "Danny Barash and Linjing Yang and Xiaoliang Qian and Tamar Schlick", title = "Inherent speedup limitations in multiple time step\slash particle mesh {Ewald} algorithms", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "77--88", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2002", } @Article{Seok:2003:MMO, author = "Chaok Seok and J. B. Rosen and John D. Chodera and Ken A. Dill", title = "{MOPED}: {Method} for optimizing physical energy parameters using decoys", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "89--97", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2002", } @Article{Ujaque:2003:CCT, author = "Gregori Ujaque and Dean J. Tantillo and Yunfeng Hu and K. N. Houk and Kinya Hotta and Donald Hilvert", title = "Catalysis on the coastline: {Theozyme}, molecular dynamics, and free energy perturbation analysis of antibody {21D8} catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "98--110", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2002", } @Article{Kirschner:2003:MMF, author = "K. N. Kirschner and A. H. Lewin and J. P. Bowen", title = "Molecular mechanics force-field development for amino acid zwitterions", journal = j-J-COMPUT-CHEM, volume = "24", number = "1", pages = "111--128", day = "15", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2002", } @Article{Ceccarelli:2003:IFF, author = "Matteo Ceccarelli and Piero Procacci and Massimo Marchi", title = "An ab initio force field for the cofactors of bacterial photosynthesis", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "129--142", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Anonymous:2006:EMC} and comments \cite{VanMourik:2008:CAB,Csontos:2008:RCA}", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2002", } @Article{Massi:2003:SDA, author = "Francesca Massi and John E. Straub", title = "Structural and dynamical analysis of the hydration of the {Alzheimer}'s $\beta$-amyloid peptide", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "143--153", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2002", } @Article{Mitin:2003:PSI, author = "Alexander V. Mitin and Jon Baker and Krzysztof Wolinski and Peter Pulay", title = "Parallel stored-integral and semidirect {Hartree--Fock} and {DFT} methods with data compression", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "154--160", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10152", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2002", } @Article{Hermida-Ramon:2003:IIP, author = "Jose Manuel Hermida-Ram{\'o}n and Steve Brdarski and Gunnar Karlstr{\"o}m and Ulf Berg", title = "Inter- and intramolecular potential for the {$N$}-formylglycinamide-water system. {A} comparison between theoretical modeling and empirical force fields", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "161--176", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10159", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2002", } @Article{Garcia-Viloca:2003:HTC, author = "Mireia Garcia-Viloca and Crist{\'o}bal Alhambra and Donald G. Truhlar and Jiali Gao", title = "Hydride transfer catalyzed by xylose isomerase: {Mechanism} and quantum effects", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "177--190", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10154", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Dec 2002", } @Article{Klepeis:2003:PST, author = "J. L. Klepeis and C. A. Floudas", title = "Prediction of $\beta$-sheet topology and disulfide bridges in polypeptides", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "191--208", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Dec 2002", } @Article{Hori:2003:HQM, author = "Takumi Hori and Hideaki Takahashi and Tomoshige Nitta", title = "Hybrid {QM\slash MM} molecular dynamics simulations for an ionic {S$_N$2} reaction in the supercritical water: {OH$^-$ + CH$_3$Cl $\rightarrow$ CH$_3$OH + Cl$^-$}", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "209--221", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Dec 2002", } @Article{Petrella:2003:IMN, author = "Robert J. Petrella and Ioan Andricioaei and Bernard R. Brooks and Martin Karplus", title = "An improved method for nonbonded list generation: {Rapid} determination of near-neighbor pairs", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "222--231", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Dec 2002", } @Article{Gordon:2003:ERO, author = "D. Benjamin Gordon and Geoffrey K. Hom and Stephen L. Mayo and Niles A. Pierce", title = "Exact rotamer optimization for protein design", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "232--243", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2002", } @Article{Okumoto:2003:CSE, author = "Satoshi Okumoto and Shinichi Yamabe", title = "Computational study of epoxy-amine reactions", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "244--253", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2002", } @Article{Katritch:2003:INM, author = "Vsevolod Katritch and Maxim Totrov and Ruben Abagyan", title = "{ICFF}: a new method to incorporate implicit flexibility into an internal coordinate force field", journal = j-J-COMPUT-CHEM, volume = "24", number = "2", pages = "254--265", day = "30", month = jan, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2002", } @Article{Kaminski:2003:CIM, author = "George A. Kaminski and Richard A. Friesner and Ruhong Zhou", title = "A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "267--276", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jan 2003", } @Article{Li:2003:CMV, author = "Genyuan Li and Herschel Rabitz and Sheng-Wei Wang and Panos G. Georgopoulos", title = "Correlation method for variance reduction of {Monte Carlo} integration in {RS-HDMR}", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "277--283", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jan 2003", } @Article{Curutchet:2003:ECS, author = "Carles Curutchet and Christopher J. Cramer and Donald G. Truhlar and Manuel F. Ruiz-L{\'o}pez and Daniel Rinaldi and Modesto Orozco and F. Javier Luque", title = "Electrostatic component of solvation: {Comparison} of {SCRF} continuum models", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "284--297", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2003", } @Article{Page:2003:GES, author = "Christopher S. Page and Massimo Olivucci", title = "Ground and excited state {CASPT 2} geometry optimizations of small organic molecules", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "298--309", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2003", } @Article{Ikeda:2003:HHI, author = "Kazuyoshi Ikeda and Oxana V. Galzitskaya and Haruki Nakamura and Junichi Higo", title = "$\beta$-Hairpins, $\alpha$-helices, and the intermediates among the secondary structures in the energy landscape of a peptide from a distal $\beta$-hairpin of {SH3} domain", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "310--318", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10160", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2003", } @Article{Yoshida:2003:MMM, author = "Takashi Yoshida and Kazuhisa Sakakibara and Masatoshi Asami and Kuo-Hsiang Chen and Jenn-Huei Lii and Norman L. Allinger", title = "Molecular mechanics {(MM3)} calculations on lithium amide compounds", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "319--327", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2003", } @Article{Lorenzo:2003:NIF, author = "Alicia C. Lorenzo and Pedro G. Pascutti and Paulo M. Bisch", title = "Nonspecific interaction forces at water--membrane interface by forced molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "328--339", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10163", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2003", } @Article{Qu:2003:DFI, author = "Zheng-Wang Qu and Hui Zhu and Xing-Kang Zhang and Qi-Yuan Zhang", title = "Density functional investigation on electron-transfer catalysis of cycloreversion of cyclobutane: {Radical} anion mechanism", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "340--344", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2003", } @Article{Li:2003:ISI, author = "Jinshan Li and Feng Zhao and Fuqian Jing", title = "An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "345--352", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10179", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2003", } @Article{Bordner:2003:BES, author = "A. J. Bordner and G. A. Huber", title = "Boundary element solution of the linear {Poisson--Boltzmann} equation and a multipole method for the rapid calculation of forces on macromolecules in solution", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "353--367", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2003", } @Article{Koca:2003:CNZ, author = "Jaroslav Koca and Chang-Guo Zhan and Robert C. Rittenhouse and Rick L. Ornstein", title = "Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "368--378", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2003", } @Article{Wang:2003:PEM, author = "Yi-Gui Wang and Nick Henry Werstiuk", title = "A practical and efficient method to calculate {AIM} localization and delocalization indices at post-{HF} levels of theory", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "379--385", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2003", } @Article{Tautermann:2003:EMA, author = "Christofer S. Tautermann and Andreas F. Voegele and Thomas Loerting and Peter Kaps and Klaus R. Liedl", title = "Extended method for adiabatic mode reordering", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "386--395", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2003", } @Article{Chandra:2003:ISS, author = "Asit K. Chandra and Tadafumi Uchimaru and Masaaki Sugie and Akira Sekiya", title = "Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with {OH} radical", journal = j-J-COMPUT-CHEM, volume = "24", number = "3", pages = "396--407", month = feb, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10180", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:42 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2003", } @Article{Chipot:2003:RDC, author = "Christophe Chipot", title = "Rational determination of charge distributions for free energy calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "409--415", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2003", } @Article{Alkorta:2003:CED, author = "Ibon Alkorta and Jose Elguero and Enrique Espinosa and Ignasi Mata and Elies Molins", title = "Comparison of electron density properties in frozen and relaxed electronic distributions", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "416--421", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2003", } @Article{Gatti:2003:CIS, author = "Carlo Gatti and Fausto Cargnoni and Luca Bertini", title = "Chemical information from the source function", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "422--436", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2003", } @Article{Malcolm:2003:IAL, author = "Nathaniel O. J. Malcolm and Paul L. A. Popelier", title = "An improved algorithm to locate critical points in a {$3$D} scalar field as implemented in the program {MORPHY}", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "437--442", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jan 2003", } @Article{Maroulis:2003:IDE, author = "George Maroulis", title = "Ab initio determination of the electric multipole moments and static (hyper)polarizability of {HCCX}, {X = F, Cl, Br, and I}", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "443--452", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10239", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2003", } @Article{Matta:2003:AQT, author = "Ch{\'e}rif F. Matta", title = "Application of the quantum theory of atoms in molecules to selected physico-chemical and biophysical problems: {Focus} on correlation with experiment", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "453--463", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2003", } @Article{DeProft:2003:HPE, author = "F. {De Proft} and R. Vivas-Reyes and A. Peeters and C. {Van Alsenoy} and P. Geerlings", title = "{Hirshfeld} partitioning of the electron density: {Atomic} dipoles and their relation with functional group properties", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "463--470", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10241", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2003", } @Article{Grimwood:2003:WFD, author = "Daniel J. Grimwood and Ian Bytheway and Dylan Jayatilaka", title = "Wave functions derived from experiment. {V}. {Investigation} of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "470--483", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10238", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2003", } @Article{Babu:2003:IQO, author = "K. Babu and Shridhar R. Gadre", title = "Ab initio quality one-electron properties of large molecules: {Development} and testing of molecular tailoring approach", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "484--495", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2003", } @Article{Chamorro:2003:EPD, author = "E. Chamorro and P. Fuentealba and A. Savin", title = "Electron probability distribution in {AIM} and {ELF} basins", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "496--504", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10242", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2003", } @Article{Politzer:2003:EPC, author = "Peter Politzer and Jane S. Murray and Pat Lane", title = "Electrostatic potentials and covalent radii", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "505--511", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2003", } @Article{Whitehead:2003:TAE, author = "C. E. Whitehead and C. M. Breneman and N. Sukumar and M. D. Ryan", title = "Transferable atom equivalent multicentered multipole expansion method", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "512--529", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10240", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2003", } @Article{Gadre:2003:F, author = "Shridhar R. Gadre", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "24", number = "4", pages = "vii--vii", month = mar, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2003", } @Article{Krol:2003:CVI, author = "Marcin Kr{\'o}l", title = "Comparison of various implicit solvent models in molecular dynamics simulations of immunoglobulin {G} light chain dimer", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "531--546", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2003", } @Article{Facchini:2003:CRB, author = "Paola Facchini and Felice Grandinetti", title = "Concerning the reaction between singlet nitrenium ions and water: a computational investigation on competitive reaction paths", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "547--564", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2003", } @Article{Elstner:2003:MZB, author = "Marcus Elstner and Qiang Cui and Petra Munih and Efthimios Kaxiras and Thomas Frauenheim and Martin Karplus", title = "Modeling zinc in biomolecules with the self consistent charge-density functional tight binding {(SCC-DFTB)} method: {Applications} to structural and energetic analysis", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "565--581", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2003", } @Article{Amisaki:2003:DHA, author = "Takashi Amisaki and Shinjiro Toyoda and Hiroh Miyagawa and Kunihiro Kitamura", title = "Development of hardware accelerator for molecular dynamics simulations: a computation board that calculates nonbonded interactions in cooperation with fast multipole method", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "582--592", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2003", } @Article{Wu:2003:DLD, author = "Jia-Yan Wu and Jing-Yao Liu and Ze-Sheng Li and Xu-Ri Huang and Chia-Chung Sun", title = "Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "593--600", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2003", } @Article{Borosky:2003:TSC, author = "Gabriela L. Borosky", title = "Theoretical study concerning the reactivity of imine derivatives of polycyclic aromatic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "601--608", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2003", } @Article{Pitarch-Ruiz:2003:VSC, author = "Jos{\'e} Pitarch-Ruiz and Jos{\'e} S{\'a}nchez-Mar{\'\i}n and Daniel Maynau", title = "Vertical spectrum of the {C$_2$H} system. {An} open shell {(SC)$^2$--CAS--SDCI} study", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "609--617", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10183", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2003", } @Article{Saravanan:2003:SMM, author = "Chandra Saravanan and Yihan Shao and Roi Baer and Philip N. Ross and Martin Head-Gordon", title = "Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "618--622", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2003", } @Article{Liao:2003:PAD, author = "Meng-Sheng Liao and Yun Lu and Steve Scheiner", title = "Performance assessment of density-functional methods for study of charge-transfer complexes", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "623--631", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2003", } @Article{Vaiana:2003:MMF, author = "Andrea C. Vaiana and Andreas Schulz and J{\"u}rgen Wolfrum and Markus Sauer and Jeremy C. Smith", title = "Molecular mechanics force field parameterization of the fluorescent probe rhodamine {6G} using automated frequency matching", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "632--639", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2003", } @Article{Cloud:2003:SED, author = "C. F. {Cloud III} and M. Schwartz", title = "Systematic errors in {DFT} calculations of haloalkane heats of formation", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "640--646", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2003", } @Article{Li:2003:HDM, author = "Genyuan Li and Maxim Artamonov and Herschel Rabitz and Sheng-wei Wang and Panos G. Georgopoulos and Metin Demiralp", title = "High-dimensional model representations generated from low order terms --- {lp-RS-HDMR}", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "647--656", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2003", } @Article{Rog:2003:MPP, author = "T. R{\'o}g and K. Murzyn and K. Hinsen and G. R. Kneller", title = "n {Moldyn}: a program package for a neutron scattering oriented analysis of molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "5", pages = "657--667", day = "15", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10243", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2003", } @Article{Cossi:2003:ESE, author = "Maurizio Cossi and Nadia Rega and Giovanni Scalmani and Vincenzo Barone", title = "Energies, structures, and electronic properties of molecules in solution with the {C-PCM} solvation model", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "669--681", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2003", } @Article{Bosch:2003:BPM, author = "David Bosch and Mercedes Campillo and Leonardo Pardo", title = "Binding of proteins to the minor groove of {DNA}: {What} are the structural and energetic determinants for kinking a basepair step?", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "682--691", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2003", } @Article{Zyubin:2003:PTD, author = "A. S. Zyubin and A. M. Mebel", title = "Performance of time-dependent density functional and {Green} functions methods for calculations of excitation energies in radicals and for {Rydberg} electronic states", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "692--700", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2003", } @Article{Masgrau:2003:DRC, author = "Laura Masgrau and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Dependence of the rate constants on the treatment of internal rotation modes: the reaction {OH + CH$_3$SH $\rightarrow$ CH$_3$S + H$_2$O} as an example", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "701--706", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2003", } @Article{Lorenzo:2003:BCB, author = "Luis Lorenzo and Ricardo A. Mosquera", title = "A box-counting-based algorithm for computing {Shannon} entropy in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "707--713", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2003", } @Article{Koslowski:2003:IGM, author = "Axel Koslowski and Michael E. Beck and Walter Thiel", title = "Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "714--726", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2003", } @Article{Cai:2003:PPS, author = "Yu-Dong Cai and Xiao-Jun Liu and Kuo-Chen Chou", title = "Prediction of protein secondary structure content by artificial neural network", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "727--731", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2003", } @Article{Gill:2003:RQM, author = "Peter M. W. Gill and Siu-Hung Chien", title = "Radial quadrature for multiexponential integrands", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "732--740", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Mar 2003", } @Article{Schulz-Gasch:2003:MIO, author = "Tanja Schulz-Gasch and Martin Stahl", title = "Mechanistic insights into oxidosqualene cyclizations through homology modeling", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "741--753", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Mar 2003", } @Article{Pernpointner:2003:PFC, author = "Markus Pernpointner and Lucas Visscher", title = "Parallelization of four-component calculations. {II}. {Symmetry}-driven parallelization of the 4-{Spinor CCSD} algorithm", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "754--759", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Mar 2003", } @Article{Vreven:2003:GOQ, author = "Thom Vreven and Keiji Morokuma and {\"O}d{\"o}n Farkas and H. Bernhard Schlegel and Michael J. Frisch", title = "Geometry optimization with {QM\slash MM}, {ONIOM}, and other combined methods. {I}. {Microiterations} and constraints", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "760--769", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10156", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2003", } @Article{Zanuy:2003:TIP, author = "David Zanuy and Carlos Alem{\'a}n and Manuel Laso and Sebasti{\'a}n Mu{\~n}oz-Guerra", title = "Thermally induced phase transition in helical comblike poly($\beta$-peptide)s: an atomistic simulation", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "770--778", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2003", } @Article{Pappalardo:2003:FEP, author = "Matteo Pappalardo and Danilo Milardi and Domenico M. Grasso and Carmelo {La Rosa}", title = "Free energy perturbation and molecular dynamics calculations of copper binding to azurin", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "779--785", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2003", } @Article{Pinsky:2003:SAE, author = "Mark Pinsky and Dina Yogev-Einot and David Avnir", title = "Statistical analysis of the estimation of distance measures", journal = j-J-COMPUT-CHEM, volume = "24", number = "6", pages = "786--796", day = "30", month = apr, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:43 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2003", } @Article{Arnaud:2003:TSI, author = "Philippe Arnaud and Krystyna Zakrzewska and Bernard Meunier", title = "Theoretical study of the interaction between a high-valent manganese porphyrin {oxyl-(hydroxo)-Mn(IV)-TMPyP} and double-stranded {DNA}", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "797--805", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2003", } @Article{Rahal-Sekkal:2003:SED, author = "Majda Rahal-Sekkal and Nezha Sekkal and Dirk C. Kleb and Paul Bleckmann", title = "Structures and energies of {D}-galactose and galabiose conformers as calculated by ab initio and semiempirical methods", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "806--818", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2003", } @Article{Martinez:2003:POA, author = "Jos{\'e} Mario Mart{\'\i}nez and Leandro Mart{\'\i}nez", title = "Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "819--825", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2003", } @Article{Kamiya:2003:ANM, author = "Kenshu Kamiya and Yoko Sugawara and Hideaki Umeyama", title = "Algorithm for normal mode analysis with general internal coordinates", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "826--841", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10247", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2003", } @Article{Jiang:2003:NTI, author = "Yu-Ren Jiang and Jing-Ya Liu and Yue-Hua Hu and Toyohisa Fujita", title = "Novel topological index for research on structure-property relationships of complex organic compounds", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "842--849", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10237", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2003", } @Article{Vetere:2003:CSQ, author = "Valentina Vetere and Pascale Maldivi and Carlo Adamo", title = "Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "850--858", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2003", } @Article{Ema:2003:PBS, author = "I. Ema and J. M. Garc{\'\i}a de la Vega and G. Ram{\'\i}rez and R. L{\'o}pez and J. Fern{\'a}ndez Rico and H. Meissner and J. Paldus", title = "Polarized basis sets of {Slater}-type orbitals: {H} to {Ne} atoms", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "859--868", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2003", } @Article{Zacharias:2003:PSM, author = "Carlos Renato Zacharias and Maur{\'\i}cio Ruv Lemes and Arnaldo Dal Pino J{\'u}nior and David {Santo Orcero}", title = "Predicting structural models for silicon clusters", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "869--875", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2003", } @Article{Bathe:2003:IMC, author = "Mark Bathe and Gregory C. Rutledge", title = "Inverse {Monte Carlo} procedure for conformation determination of macromolecules", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "876--890", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10246", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2003", } @Article{Turner:2003:SDP, author = "Joseph V. Turner and David J. Cutler and Ian Spence and Desmond J. Maddalena", title = "Selective descriptor pruning for {QSAR\slash QSPR} studies using artificial neural networks", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "891--897", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2003", } @Article{Pinak:2003:OLB, author = "Miroslav Pinak", title = "8-oxoguanine lesioned {B-DNA} molecule complexed with repair enzyme {hOGG1}: a molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "24", number = "7", pages = "898--907", month = may, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10248", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2003", } @Article{Freeman:2003:CSC, author = "Fillmore Freeman and Elika Derek", title = "A computational study of conformational interconversions in 1,4-dithiacyclohexane (1,4-dithiane)", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "909--919", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2003", } @Article{Shinoda:2003:RBD, author = "Wataru Shinoda and Masuhiro Mikami", title = "Rigid-body dynamics in the isothermal-isobaric ensemble: a test on the accuracy and computational efficiency", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "920--930", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10249", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2003", } @Article{Wu:2003:ISP, author = "Yong Wu and Daiqian Xie and Ying Xue", title = "Ab initio studies for the photodissociation mechanism of hydroxyacetone", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "931--938", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10264", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2003", } @Article{Yamabe:2003:CSI, author = "Shinichi Yamabe and Noriko Tsuchida", title = "A computational study of interactions between acetic acid and water molecules", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "939--947", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10178", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2003", } @Article{Chen:2003:SSS, author = "Zhongfang Chen and Haijun Jiao and Gotthard Seifert and Anselm H. C. Horn and Dengke Yu and Tim Clark and Walter Thiel and Paul von Ragu{\'e} Schleyer", title = "The structure and stability of {Si$_{60}$} and {Ge$_{60}$} cages: a computational study", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "948--953", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10266", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Apr 2003", } @Article{Rankin:2003:THP, author = "Kathryn N. Rankin and Traian Sulea and Enrico O. Purisima", title = "On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "954--962", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10261", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Apr 2003", } @Article{Xue:2003:TSG, author = "Ying Xue and Chun Ho Kang and Chan Kyung Kim and Ikchoon Lee", title = "Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: an {ONIOM} approach", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "963--972", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10265", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Apr 2003", } @Article{Hernandes:2003:CSL, author = "Marcelo Zaldini Hernandes and Jo{\~a}o Bosco {P. Da Silva} and Ricardo L. Longo", title = "Chemometric study of liquid water simulations. {I}. {The} parameters of the {TIP4P} model potential", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "973--981", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10273", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Apr 2003", } @Article{Ruiz:2003:ACE, author = "Eliseo Ruiz and Antonio Rodr{\'\i}guez-Fortea and Joan Cano and Santiago Alvarez and Pere Alemany", title = "About the calculation of exchange coupling constants in polynuclear transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "982--989", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10257", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2003", } @Article{Alfonso:2003:FNE, author = "Dominic R. Alfonso and Kenneth D. Jordan", title = "A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "990--996", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2003", } @Article{Angyan:2003:OTO, author = "J{\'a}nos G. {\'A}ngy{\'a}n and Christophe Chipot and Fran{\c{c}}ois Dehez and Christof H{\"a}ttig and Georg Jansen and Claude Millot", title = "{OPEP}: a tool for the optimal partitioning of electric properties", journal = j-J-COMPUT-CHEM, volume = "24", number = "8", pages = "997--1008", month = jun, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2003", } @Article{Lovallo:2003:DNP, author = "Christopher C. Lovallo and Mariusz Klobukowski", title = "Development of new pseudopotential methods: {Improved} model core potentials for the first-row transition metals", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1009--1015", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10251", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2003", } @Article{Meagher:2003:DPP, author = "Kristin L. Meagher and Luke T. Redman and Heather A. Carlson", title = "Development of polyphosphate parameters for use with the {AMBER} force field", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1016--1025", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10262", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2003", } @Article{Perczel:2003:PMX, author = "Andr{\'a}s Perczel and {\"O}d{\"o}n Farkas and Imre J{\'a}kli and Igor A. Topol and Imre G. Csizmadia", title = "Peptide models. {XXXIII}. {Extrapolation} of low-level {Hartree--Fock} data of peptide conformation to large basis set {SCF}, {MP2}, {DFT}, and {CCSD(T)} results. {The} {Ramachandran} surface of alanine dipeptide computed at various levels of theory", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1026--1042", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10267", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2003", } @Article{Hageman:2003:PPI, author = "J. A. Hageman and R. Wehrens and R. {De Gelder} and L. M. C. Buydens", title = "Powder pattern indexing using the weighted crosscorrelation and genetic algorithms", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1043--1051", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10253", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2003", } @Article{Chatfield:2003:MDC, author = "David C. Chatfield and Alberto Augsten and Cassian D'Cunha and Sergio E. Wong", title = "Methyl dynamics in crystalline amino acids: {MD} and {NMR}", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1052--1058", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10263", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2003", } @Article{Shi:2003:ESF, author = "Shenghua Shi and Lisa Yan and Yang Yang and Jodi Fisher-Shaulsky and Tom Thacher", title = "An extensible and systematic force field, {ESFF}, for molecular modeling of organic, inorganic, and organometallic systems", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1059--1076", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2003", } @Article{Ishida:2003:LIS, author = "Toshimasa Ishida and George C. Schatz", title = "A local interpolation scheme using no derivatives in potential sampling: {Application} to {O($^1$D) + H$_2$} system", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1077--1086", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10252", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2003", } @Article{Glattli:2003:NAD, author = "Alice Gl{\"a}ttli and Xavier Daura and Wilfred F. {Van Gunsteren}", title = "A novel approach for designing simple point charge models for liquid water with three interaction sites", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1087--1096", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2003", } @Article{Pogliani:2003:CGC, author = "Lionello Pogliani", title = "Complete graph conjecture for inner-core electrons: {Homogeneous} index case", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1097--1109", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10277", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2003", } @Article{Sirois:2003:DFS, author = "S. Sirois and E. I. Proynov and J.-F. Truchon and C. M. Tsoukas and D. R. Salahub", title = "A density functional study of the hydrogen-bond network within the {HIV-1} protease catalytic site cleft", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1110--1119", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2003", } @Article{Klein:2003:HBD, author = "Roger A. Klein", title = "Hydrogen bonding in diols and binary diol--water systems investigated using {DFT} methods. {II}. {Calculated} infrared {OH}-stretch frequencies, force constants, and {NMR} chemical shifts correlate with hydrogen bond geometry and electron density topology. {A} reevaluation of geometrical criteria for hydrogen bonding", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1120--1131", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10256", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2003", } @Article{Anikin:2003:LBO, author = "N. A. Anikin and V. L. Bugaenko and M. V. Frash and L. Gorb and J. Leszczynski", title = "Localized basis orbitals: {Minimization} of 2-electron integrals array and orthonormality of basis set", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1132--1141", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2003", } @Article{VanLenthe:2003:OST, author = "E. {Van Lenthe} and E. J. Baerends", title = "Optimized {Slater}-type basis sets for the elements 1--118", journal = j-J-COMPUT-CHEM, volume = "24", number = "9", pages = "1142--1156", day = "15", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10255", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2003", } @Article{Perczel:2003:TDD, author = "Andr{\'a}s Perczel and Anna K. F{\"u}z{\'e}ry and Attila G. Cs{\'a}sz{\'a}r", title = "Toward direct determination of conformations of protein building units from multidimensional {NMR} experiments. {V}. {NMR} chemical shielding analysis of {N-formyl-serinamide}, a model for polar side-chain containing peptides", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1157--1171", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10286", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2003", } @Article{Hnizdo:2003:STI, author = "Vladimir Hnizdo and Adam Fedorowicz and Harshinder Singh and Eugene Demchuk", title = "Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1172--1183", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10289", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2003", } @Article{Baker:2003:AOO, author = "Jon Baker and Peter Pulay", title = "Assessment of the {OLYP} and {O3LYP} density functionals for first-row transition metals", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1184--1191", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10280", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2003", } @Article{Iwaoka:2003:SFF, author = "Michio Iwaoka and Shuji Tomoda", title = "The {SAAP} force field. {A} simple approach to a new all-atom protein force field by using single amino acid potential {(SAAP)} functions in various solvents", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1192--1200", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10259", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2003", } @Article{McDowell:2003:CSL, author = "Sean A. C. McDowell", title = "A computational study of the {LiH} dimer", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1201--1207", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10281", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Curco:2003:EFS, author = "David Curc{\'o} and David Zanuy and Carlos Alem{\'a}n", title = "{EVEBAT}: a fast strategy for the examination of the empty space in polymer matrices", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1208--1214", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10254", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Agrafiotis:2003:SPE, author = "Dimitris K. Agrafiotis", title = "Stochastic proximity embedding", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1215--1221", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Das:2003:PHM, author = "B. Das and H. Meirovitch and I. M. Navon", title = "Performance of hybrid methods for large-scale unconstrained optimization as applied to models of proteins", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1222--1231", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10275", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Loeffler:2003:MBE, author = "Hannes H. Loeffler", title = "Many-body effects on structure and dynamics of aqueous ionic solutions", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1232--1239", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10276", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Loeffler:2003:MBEa}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Loferer:2003:QMI, author = "Markus J. Loferer and Hannes H. Loeffler and Klaus R. Liedl", title = "A {QM--MM} interface between {CHARMM} and {TURBOMOLE}: {Implementation} and application to systems in bulk phase and biologically active systems", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1240--1249", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10283", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Ivanic:2003:MMG, author = "Joseph Ivanic and Klaus Ruedenberg", title = "A {MCSCF} method for ground and excited states based on full optimizations of successive {Jacobi} rotations", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1250--1262", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Curutchet:2003:EDM, author = "Carles Curutchet and Josep Mar{\'\i}a Bofill and Bego{\~n}a Hern{\'a}ndez and Modesto Orozco and F. Javier Luque", title = "Energy decomposition in molecular complexes: {Implications} for the treatment of polarization in molecular simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1263--1275", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10260", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Malcolm:2003:ADI, author = "Nathaniel O. J. Malcolm and Paul L. A. Popelier", title = "An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1276--1282", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10250", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Langley:2003:MMM, author = "Charles H. Langley and Jenn-Huei Lii and Norman Allinger", title = "Molecular mechanics {(MM4)} calculations on carbonyl compounds. {I--IV}.", journal = j-J-COMPUT-CHEM, volume = "24", number = "10", pages = "1283--1286", day = "30", month = jul, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.1177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:44 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2003", } @Article{Beran:2003:ICE, author = "Kyle A. Beran", title = "Isomers of {C$_{20}$}: an energy profile {II}", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1287--1290", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10292", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2003", } @Article{Thompson:2003:PCM, author = "Jason D. Thompson and Christopher J. Cramer and Donald G. Truhlar", title = "Parameterization of charge model 3 for {AM1}, {PM3}, {BLYP}, and {B3LYP}", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1291--1304", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10244", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2003", } @Article{Darrigan:2003:IFF, author = "Clovis Darrigan and Michel R{\'e}rat and Giuseppe Mallia and Roberto Dovesi", title = "Implementation of the finite field perturbation method in the {CRYSTAL} program for calculating the dielectric constant of periodic systems", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1305--1312", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10274", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2003", } @Article{Ahmad:2003:DTN, author = "Shandar Ahmad and M. Michael Gromiha", title = "Design and training of a neural network for predicting the solvent accessibility of proteins", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1313--1320", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10298", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2003", } @Article{Peiro-Garcia:2003:TIS, author = "Julio Peir{\'o}-Garc{\'\i}a and V{\'\i}ctor M. Ram{\'\i}rez-Ram{\'\i}rez and Ignacio Nebot-Gil", title = "A theoretical ab initio study on the {H$_2$NO + O$_3$} reaction", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1321--1328", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10287", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2003", } @Article{Takahashi:2003:TSM, author = "Osamu Takahashi and Masanori Joyabu and Masaki Mitani and Ko Saito and Suehiro Iwata", title = "Theoretical studies on the molecular dependence of bond dissociation after core excitations {II}: {CH$_3$CO(CH$_2$)$_n$CN, $n = 0$--$3$}", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1329--1335", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10284", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2003", } @Article{Upadhyay:2003:ISM, author = "D. M. Upadhyay and P. C. Mishra", title = "An ab initio study of microsolvation of {LiF} in water: {Structures} and properties of {LiF--W$_n$, $n = 1$--$9$} complexes", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1336--1347", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10285", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2003", } @Article{Lee:2003:NAA, author = "Michael S. Lee and Michael Feig and Freddie R. {Salsbury Jr.} and Charles L. {Brooks III}", title = "New analytic approximation to the standard molecular volume definition and its application to generalized {Born} calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1348--1356", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10272", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Lee:2003:ENA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2003", } @Article{Garavelli:2003:SAI, author = "Marco Garavelli and Fabrizio Ruggeri and Fran{\c{c}}ois Ogliaro and Michael J. Bearpark and Fernando Bernardi and Massimo Olivucci and Michael A. Robb", title = "A simple approach for improving the hybrid {MMVB} force field: {Application} to the photoisomerization of $s$-cis butadiene", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1357--1363", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10278", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2003", } @Article{Cahill:2003:KPF, author = "Sean Cahill and Michael Cahill and Kevin Cahill", title = "On the kinematics of protein folding", journal = j-J-COMPUT-CHEM, volume = "24", number = "11", pages = "1364--1370", month = aug, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10245", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2003", } @Article{Chong:2003:DHA, author = "Lillian T. Chong and Pradipta Bandyopadhyay and Thomas S. Scanlan and Irwin D. Kuntz and Peter A. Kollman", title = "Direct hydroxide attack is a plausible mechanism for amidase antibody {43C9}", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1371--1377", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10293", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2003", } @Article{Hirama:2003:PMH, author = "Mutsumi Hirama and Toshimasa Ishida and Jun-Ichi Aihara", title = "Possible molecular hydrogen formation mediated by the radical cations of anthracene and pyrene", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1378--1382", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10290", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2003", } @Article{Carlsson:2003:IPE, author = "Peter Carlsson and Lennart Nilsson", title = "Improved precision and efficiency of free energy calculations for small systems using $\lambda$-scaled atomic masses and separating conformational and transformational sampling", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1383--1389", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2003", } @Article{Witek:2003:MPT, author = "Henryk A. Witek and Haruyuki Nakano and Kimihiko Hirao", title = "Multireference perturbation theory with optimized partitioning. {II}. {Applications} to molecular systems", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1390--1400", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2003", } @Article{Yamanaka:2003:TSS, author = "Masahiro Yamanaka and Akiko Inagaki and Eiichi Nakamura", title = "Theoretical studies on structures and reactivities of {organocuprate(I)} and {organocopper(III)} species", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1401--1409", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2003", } @Article{Nemukhin:2003:FEF, author = "A. V. Nemukhin and B. L. Grigorenko and I. A. Topol and S. K. Burt", title = "Flexible effective fragment {QM\slash MM} method: {Validation} through the challenging tests", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1410--1420", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2003", } @Article{Das:2003:EEG, author = "Abhijit K. Das and Jun-Ya Hasegawa and Tomoo Miyahara and Masahiro Ehara and Hiroshi Nakatsuji", title = "Electronic excitations of the green fluorescent protein chromophore in its protonation states: {SAC\slash SAC--CI} study", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1421--1431", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2003", } @Article{Zagrovic:2003:SVD, author = "Bojan Zagrovic and Vijay Pande", title = "Solvent viscosity dependence of the folding rate of a small protein: {Distributed} computing study", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1432--1436", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10297", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2003", } @Article{Kobrak:2003:SSE, author = "Mark N. Kobrak", title = "Systematic and statistical error in histogram-based free energy calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1437--1446", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2003", } @Article{Allinger:2003:AEC, author = "Norman L. Allinger and Kuo-Hsiang Chen and Jenn-Huei Lii and Kathleen A. Durkin", title = "Alcohols, ethers, carbohydrates, and related compounds. {I}. {The} {MM4} force field for simple compounds", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1447--1472", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10268", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2003", } @Article{Lii:2003:AECa, author = "Jenn-Huei Lii and Kuo-Hsiang Chen and Kathleen A. Durkin and Norman L. Allinger", title = "Alcohols, ethers, carbohydrates, and related compounds. {II}. {The} anomeric effect", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1473--1489", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10269", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2003", } @Article{Lii:2003:AECb, author = "Jenn-Huei Lii and Kuo-Hsiang Chen and T. Bruce Grindley and Norman L. Allinger", title = "Alcohols, ethers, carbohydrates, and related compounds. {III}. {The} 1,2-dimethoxyethane system", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1490--1503", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10270", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2003", } @Article{Lii:2003:AECc, author = "Jenn-Huei Lii and Kuo-Hsiang Chen and Norman L. Allinger", title = "Alcohols, ethers, carbohydrates, and related compounds. {IV}. carbohydrates", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1504--1513", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10271", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2003", } @Article{Schlegel:2003:EPE, author = "H. Bernhard Schlegel", title = "Exploring potential energy surfaces for chemical reactions: an overview of some practical methods", journal = j-J-COMPUT-CHEM, volume = "24", number = "12", pages = "1514--1527", month = sep, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2003", } @Article{Grimme:2003:ITO, author = "Stefan Grimme", title = "Improved third-order {M{\o}ller--Plesset} perturbation theory", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1529--1537", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2003", } @Article{Uchimaru:2003:IIR, author = "Tadafumi Uchimaru and Asit K. Chandra and Seiji Tsuzuki and Masaaki Sugie and Akira Sekiya", title = "Ab initio investigation on the reaction path and rate for the gas-phase reaction of {HO + H$_2$O $\leftrightarrow$ H$_2$O + OH}", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1538--1548", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10327", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2003", } @Article{Wu:2003:DAG, author = "Guosheng Wu and Daniel H. Robertson and Charles L. {Brooks III} and Michal Vieth", title = "Detailed analysis of grid-based molecular docking: a case study of {CDOCKER} --- a {CHARMm}-based {MD} docking algorithm", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1549--1562", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2003", } @Article{Hopkins:2003:MAI, author = "Brian W. Hopkins and Gregory S. Tschumper", title = "A multicentered approach to integrated {QM\slash QM} calculations. {Applications} to multiply hydrogen bonded systems", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1563--1568", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2003", } @Article{English:2003:SDP, author = "Niall J. English and J. M. D. Macelroy", title = "Structural and dynamical properties of methane clathrate hydrates", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1569--1581", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2003", } @Article{Chong:2003:SGF, author = "Delano P. Chong and Myrta Gr{\"u}ning and Evert Jan Baerends", title = "{STO} and {GTO} field-induced polarization functions for {H} to {Kr}", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1582--1591", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2003", } @Article{Tsuneda:2003:RSI, author = "Takao Tsuneda and Muneaki Kamiya and Kimihiko Hirao", title = "Regional self-interaction correction of density functional theory", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1592--1598", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10279", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2003", } @Article{Prabhakar:2003:CMR, author = "Rajeev Prabhakar and Per E. M. Siegbahn", title = "A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases {(CAOs)}", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1599--1609", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10282", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2003", } @Article{Morreale:2003:CDC, author = "Antonio Morreale and Josep Lluis Gelp{\'\i} and F. Javier Luque and Modesto Orozco", title = "Continuum and discrete calculation of fractional contributions to solvation free energy", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1610--1623", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10323", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2003", } @Article{Reith:2003:DEM, author = "Dirk Reith and Mathias P{\"u}tz and Florian M{\"u}ller-Plathe", title = "Deriving effective mesoscale potentials from atomistic simulations", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1624--1636", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2003", } @Article{Taylor:2003:FFL, author = "Richard D. Taylor and Philip J. Jewsbury and Jonathan W. Essex", title = "{FDS}: {Flexible} ligand and receptor docking with a continuum solvent model and soft-core energy function", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1637--1656", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10295", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2003", } @Article{Peiro-Garcia:2003:ISM, author = "Julio Peir{\'o}-Garc{\'\i}a and Ignacio Nebot-Gil", title = "Ab initio study of the mechanism of the atmospheric reaction: {NO$_2$ + O$_3$ $\rightarrow$ NO$_3$ + O$_2$}", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1657--1663", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10299", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2003", } @Article{Dirks:2003:PFA, author = "Robert M. Dirks and Niles A. Pierce", title = "A partition function algorithm for nucleic acid secondary structure including pseudoknots", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1664--1677", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10296", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2003", } @Article{Kozhin:2003:NVS, author = "Mikhail Kozhin and Ilya Yanov and Jerzy Leszczynski", title = "Network visualization system for computational chemistry", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1678--1687", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10158", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2003", } @Article{Loeffler:2003:EMB, author = "Hannes H. Loeffler and Bernd M. Rode", title = "Erratum: {Many-body effects on structure and dynamics of aqueous ionic solutions}", journal = j-J-COMPUT-CHEM, volume = "24", number = "13", pages = "1688--1688", month = oct, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:45 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Loeffler:2003:MBE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2003", } @Article{Im:2003:GBM, author = "Wonpil Im and Michael S. Lee and Charles L. {Brooks III}", title = "Generalized {Born} model with a simple smoothing function", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1691--1702", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10321", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Aug 2003", } @Article{Darkhovskii:2003:LHS, author = "M. B. Darkhovskii and I. V. Pletnev and A. L. Tchougr{\'e}eff", title = "Low- and high-spin iron {(II)} complexes studied by effective crystal field method combined with molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1703--1719", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10300", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Aug 2003", } @Article{Wang:2003:CLD, author = "Yi-Gui Wang and Cherif Matta and Nick Henry Werstiuk", title = "Comparison of localization and delocalization indices obtained with {Hartree--Fock} and conventional correlated methods: {Effect} of {Coulomb} correlation", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1720--1729", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Wang:2004:ECL}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Aug 2003", } @Article{Oostenbrink:2003:SSP, author = "Chris Oostenbrink and Wilfred F. {Van Gunsteren}", title = "Single-step perturbations to calculate free energy differences from unphysical reference states: {Limits} on size, flexibility, and character", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1730--1739", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2003", } @Article{Neese:2003:IRI, author = "Frank Neese", title = "An improvement of the resolution of the identity approximation for the formation of the {Coulomb} matrix", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1740--1747", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2003", } @Article{Laederach:2003:SEF, author = "Alain Laederach and Peter J. Reilly", title = "Specific empirical free energy function for automated docking of carbohydrates to proteins", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1748--1757", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10288", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2003", } @Article{Goncalves:2003:FES, author = "Paulo F. B. Gon{\c{c}}alves and Hubert Stassen", title = "Free energy of solvation from molecular dynamics simulations for low dielectric solvents", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1758--1765", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10294", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2003", } @Article{Habershon:2003:DMP, author = "Scott Habershon and Kenneth D. M. Harris and Roy L. Johnston", title = "Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1766--1774", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10326", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2003", } @Article{Rajamani:2003:IAU, author = "Ramkumar Rajamani and Kevin J. Naidoo and Jiali Gao", title = "Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1775--1781", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2003", } @Article{Tomlinson:2003:DIS, author = "Aim{\'e}e Tomlinson and David Yaron", title = "Direct {INDO\slash SCI} method for excited state calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1782--1788", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10336", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2003", } @Article{Balata:2003:SEG, author = "B{\"u}lent Balata and Viktorya Aviyente", title = "Solvent effects on glycine. {I}. {A} supermolecule modeling of tautomerization via intramolecular proton transfer", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1789--1802", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Balata:2004:ESE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2003", } @Article{Wladkowski:2003:HCP, author = "Brian D. Wladkowski and Paul Ostazeski and Sarah Chenoweth and Steven J. Broadwater and Morris Krauss", title = "Hydrolysis of cyclic phosphates by ribonuclease {A}: a computational study using a simplified ab initio quantum model", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1803--1811", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10331", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2003", } @Article{Yang:2003:NTI, author = "Feng Yang and Zhen-Dong Wang and Yun-Ping Huang and Hai-Liang Zhu", title = "Novel topological index {F} based on incidence matrix", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1812--1820", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2003", } @Article{Lee:2003:ENA, author = "Michael S. Lee and Michael Feig and Freddie R. {Salsbury Jr.} and Charles L. {Brooks III}", title = "Erratum: {New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations}", journal = j-J-COMPUT-CHEM, volume = "24", number = "14", pages = "1821--1821", day = "15", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10367", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Lee:2003:NAA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Aug 2003", } @Article{Tatewaki:2003:GTF, author = "Hiroshi Tatewaki and Yoshihiro Watanabe", title = "{Gaussian}-type function set without prolapse for the {Dirac--Fock--Roothaan} equation", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1823--1828", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10330", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2003", } @Article{Ponec:2003:CSA, author = "Robert Ponec and Gleb Yuzhakov and Ramon Carb{\'o}-Dorca", title = "Chemical structures from the analysis of domain-averaged {Fermi} holes: {Multiple} metal metal bonding in transition metal compounds", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1829--1838", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10322", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2003", } @Article{Zhu:2003:TSS, author = "Hua Zhu and Daiqian Xie and Guosen Yan", title = "Theoretical studies for structures and energetics of {Rg$_n$N$_2$O (Rg = He, Ne, Ar)} clusters", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1839--1845", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2003", } @Article{Zhang:2003:MCF, author = "D. W. Zhang and X. H. Chen and J. Z. H. Zhang", title = "Molecular caps for full quantum mechanical computation of peptide--water interaction energy", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1846--1852", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10346", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2003", } @Article{Aquino:2003:AOS, author = "Ad{\'e}lia J. A. Aquino and Daniel Tunega and Georg Haberhauer and Martin H. Gerzabek and Hans Lischka", title = "Adsorption of organic substances on broken clay surfaces: a quantum chemical study", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1853--1863", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10342", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2003", } @Article{Diaz:2003:CPP, author = "Natalia D{\'\i}az and Dimas Su{\'a}rez and Tom{\'a}s L. Sordo", title = "Conformational properties of penicillins: {Quantum} chemical calculations and molecular dynamics simulations of benzylpenicillin", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1864--1873", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2003", } @Article{Ishida:2003:MIG, author = "Kazuhiro Ishida", title = "Molecular integrals over the gauge-including atomic orbitals. {II}. {The} {Breit--Pauli} interaction", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1874--1890", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc..10348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2003", } @Article{Ryjacek:2003:NPC, author = "Filip Ryj{\'a}{\v{c}}ek and Tom{\'a}{\v{s}} Kuba{\v{r}} and Pavel Hobza", title = "New parameterization of the {Cornell et al.} empirical force field covering amino group nonplanarity in nucleic acid bases", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1891--1902", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2003", } @Article{Bochicchio:2003:DAV, author = "R. Bochicchio and L. Lain and A. Torre", title = "Determination of atomic valence indices from population analyses at correlated level", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1902--1909", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10368", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2003", } @Article{Bastard:2003:DMF, author = "Karine Bastard and Aur{\'e}lien Thureau and Richard Lavery and Chantal Pr{\'e}vost", title = "Docking macromolecules with flexible segments", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1910--1920", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10329", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2003", } @Article{Horenko:2003:AIM, author = "Illia Horenko and Martin Weiser", title = "Adaptive integration of molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1921--1929", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10335", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{MacCallum:2003:CWC, author = "Justin L. MacCallum and D. Peter Tieleman", title = "Calculation of the water--cyclohexane transfer free energies of neutral amino acid side-chain analogs using the {OPLS} all-atom force field", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1930--1935", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10328", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{Haberthur:2003:EEE, author = "Urs Haberth{\"u}r and Nicolas Majeux and Philipp Werner and Amedeo Caflisch", title = "Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1936--1949", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{Gautier:2003:CAS, author = "R. Gautier and P. Tuff{\'e}ry", title = "Critical assessment of side-chain conformational space sampling procedures designed for quantifying the effect of side-chain environment", journal = j-J-COMPUT-CHEM, volume = "24", number = "15", pages = "1950--1961", day = "30", month = nov, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10334", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:46 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{Piquemal:2003:ILF, author = "Jean-Philip Piquemal and Ben Williams-Hubbard and Natalie Fey and Robert J. Deeth and Nohad Gresh and Claude Giessner-Prettre", title = "Inclusion of the ligand field contribution in a polarizable molecular mechanics: {SIBFA-LF}", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "1963--1970", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10354", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Piquemal:2004:EIL}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{Molina:2003:IED, author = "Pablo A. Molina and Hui Li and Jan H. Jensen", title = "Intraprotein electrostatics derived from first principles: {Divide}-and-conquer approaches for {QM\slash MM} calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "1971--1979", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10333", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{Exner:2003:IQP, author = "Thomas E. Exner and Paul G. Mezey", title = "Ab initio quality properties for macromolecules using the {ADMA} approach", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "1980--1986", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2003", } @Article{Chang:2003:TCA, author = "Chia-En Chang and Michael K. Gilson", title = "{Tork}: {Conformational} analysis method for molecules and complexes", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "1987--1998", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10325", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2003", } @Article{Duan:2003:PCF, author = "Yong Duan and Chun Wu and Shibasish Chowdhury and Mathew C. Lee and Guoming Xiong and Wei Zhang and Rong Yang and Piotr Cieplak and Ray Luo and Taisung Lee and James Caldwell and Junmei Wang and Peter Kollman", title = "A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "1999--2012", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10349", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2003", } @Article{Jug:2003:BEM, author = "Karl Jug and Gerald Geudtner", title = "Bond energies for molecules, clusters, and deposit systems", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2013--2022", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2003", } @Article{Claes:2003:TSI, author = "L. Claes and J.-P. Fran{\c{c}}ois and M. S. Deleuze", title = "Theoretical study of the internal elimination reactions of xanthate precursors", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2023--2031", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10358", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2003", } @Article{Horng:2003:CMC, author = "Jorng-Tzong Horng and Hsien-Da Huang and Shih-Hsien Wang and Ming-You Chen and Shir-Ly Huang and Jenn-Kang Hwang", title = "Computing motif correlations in proteins", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2032--2043", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10332", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2003", } @Article{Brana:2003:TAM, author = "Pedro Bra{\~n}a and Jos{\'e} A. Sordo", title = "Theoretical approach to the mechanism of reactions between halogen atoms and unsaturated hydrocarbons: the {Cl} + propene reaction", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2044--2062", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10360", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2003", } @Article{Zhang:2003:CIS, author = "Qing Zhang and Daniel A. Beard and Tamar Schlick", title = "Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization {(DISCO)} algorithm", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2063--2074", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2003", } @Article{Valderrama:2003:EPA, author = "E. Valderrama and R. J. Wheatley", title = "An environmental pseudopotential approach to molecular interactions: {Implementation} in {MOLPRO}", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2075--2082", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10353", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2003", } @Article{Yokojima:2003:DMF, author = "Satoshi Yokojima and Guanhua Chen and Ruixue Xu and Yijing Yan", title = "A dynamic mean field theory for dissipative interacting many-electron systems: {Markovian} formalism and its implementation", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2083--2092", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10370", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2003", } @Article{DelRio:2003:RMR, author = "Alberto {Del Rio} and Abdou Boucekkine and Jean Meinnel", title = "Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods", journal = j-J-COMPUT-CHEM, volume = "24", number = "16", pages = "2093--2100", month = dec, year = "2003", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10324", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2003", } @Article{Patel:2004:CFCa, author = "Sandeep Patel and Charles L. {Brooks III}", title = "{CHARMM} fluctuating charge force field for proteins: {I} parameterization and application to bulk organic liquid simulations", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "1--16", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10355", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Oct 2003", } @Article{Adcock:2004:PBR, author = "Stewart A. Adcock", title = "Peptide backbone reconstruction using dead-end elimination and a knowledge-based forcefield", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "16--27", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2003", } @Article{Lu:2004:IER, author = "Nandou Lu and David A. Kofke and Thomas B. Woolf", title = "Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "28--40", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10369", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2003", } @Article{Claes:2004:TSI, author = "Luc Claes and Jean-Pierre Fran{\c{c}}ois and Michael S. Deleuze", title = "Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "40--50", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10366", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2003", } @Article{Fukaya:2004:DGC, author = "Haruhiko Fukaya and Taizo Ono", title = "{DFT--GIAO} calculations of {$^{19}$F NMR} chemical shifts for perfluoro compounds", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "51--60", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2003", } @Article{McQuaid:2004:DVC, author = "Michael J. McQuaid and Huai Sun and David Rigby", title = "Development and validation of {COMPASS} force field parameters for molecules with aliphatic azide chains", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "61--71", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2003", } @Article{Sheng:2004:IDD, author = "Li Sheng and Ze-Sheng Li and Jing-Yao Liu and Jing-Fa Xiao and Chia-Chung Sun", title = "Ab initio direct dynamics studies on the reaction of {H} atom with {CH$_3$CH$_2$Cl}", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "72--82", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2003", } @Article{Piacenza:2004:SQC, author = "M. Piacenza and S. Grimme", title = "Systematic quantum chemical study of {DNA}-base tautomers", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "83--99", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10365", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2003", } @Article{Casadesus:2004:TES, author = "Ricard Casades{\'u}s and Miquel Moreno and {\`a}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch and Matthew P. Repasky", title = "Testing electronic structure methods for describing intermolecular {H\dottedbond{}H} interactions in supramolecular chemistry", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "99--105", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10371", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2003", } @Article{Motoki:2004:NRS, author = "Takao Motoki and Akinobu Shiga", title = "New reaction simulator {``LUMMOX''} and its application for prediction of catalytic activities", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "106--111", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10359", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2003", } @Article{Preuss:2004:GES, author = "M. Preuss and W. G. Schmidt and K. Seino and J. Furthm{\"u}ller and F. Bechstedt", title = "Ground- and excited-state properties of {DNA} base molecules from plane-wave calculations using ultrasoft pseudopotentials", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "112--122", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10372", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2003", } @Article{Linnanto:2004:SPM, author = "Juha Linnanto and Jouko Korppi-Tommola", title = "Semiempirical {PM5} molecular orbital study on chlorophylls and bacteriochlorophylls: {Comparison} of semiempirical, ab initio, and density functional results", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "123--138", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2003", } @Article{Tubert-Brohman:2004:EPP, author = "Ivan Tubert-Brohman and Cristiano Ruch Werneck Guimar{\~a}es and Matthew P. Repasky and William L. Jorgensen", title = "Extension of the {PDDG\slash PM3} and {PDDG\slash MNDO} semiempirical molecular orbital methods to the halogens", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "138--150", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10356", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2003", } @Article{Balata:2004:ESE, author = "B{\"u}lent Balata and Viktorya Aviyente", title = "Erratum: {Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer}", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "151--151", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Balata:2003:SEG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2003", } @Article{Editorship:2004:A, author = "{North American Editorship}", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "25", number = "1", pages = "i--i", day = "15", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2003", } @Article{Girones:2004:TFE, author = "Xavier Giron{\'e}s and Ramon Carb{\'o}-Dorca", title = "{TGSA-Flex}: Extending the capabilities of the {Topo-Geometrical} superposition algorithm to handle flexible molecules", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "153--159", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10258", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2003", } @Article{Gresh:2004:CDI, author = "Nohad Gresh and Gen-Bin Shi", title = "Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. {Application} to the {ATP}-binding site of a binuclear bacterial enzyme. {A} parallel quantum chemical and polarizable molecular mechanics investigation", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "160--168", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2003", } @Article{Lee:2004:CSC, author = "Ho-Jin Lee and Jong Hyun Kim and Hee Jung Jung and Kun-Young Kim and Eun-Jung Kim and Young-Sang Choi and Chang-Ju Yoon", title = "Computational study of conformational preferences of thioamide-containing azaglycine peptides", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "169--178", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2003", } @Article{Nakata:2004:TSE, author = "A. Nakata and T. Baba and H. Takahashi and H. Nakai", title = "Theoretical study on the excited states of psoralen compounds bonded to a thymine residue", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "179--188", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10380", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Nakata:2004:ETS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2003", } @Article{Guerra:2004:VDD, author = "C{\'e}lia Fonseca Guerra and Jan-Willem Handgraaf and Evert Jan Baerends and F. Matthias Bickelhaupt", title = "{Voronoi} deformation density {(VDD)} charges: {Assessment} of the {Mulliken}, {Bader}, {Hirshfeld}, {Weinhold}, and {VDD} methods for charge analysis", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "189--210", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10351", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2003", } @Article{Hofer:2004:CDR, author = "Thomas S. Hofer and Hung T. Tran and Christian F. Schwenk and Bernd M. Rode", title = "Characterization of dynamics and reactivities of solvated ions by ab initio simulations", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "211--217", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10374", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2003", } @Article{Zhang:2004:DLI, author = "Yue Zhang and Shaowen Zhang and Qian Shu Li", title = "A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction {C$_2$H$_5$O $\rightarrow$ CH$_2$O + CH$_3$}", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "218--226", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10373", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2003", } @Article{Pereira:2004:TSR, author = "Susana Pereira and Pedro Alexandrino Fernandes and Maria Jo{\~a}o Ramos", title = "Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2'-azido-2'-deoxyribonucleoside 5'-diphosphates", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "227--237", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10375", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2003", } @Article{Gohlke:2004:CFE, author = "Holger Gohlke and David A. Case", title = "Converging free energy estimates: {MM-PB(GB)SA} studies on the protein--protein complex {Ras--Raf}", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "238--250", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10379", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2003", } @Article{Li:2004:DDS, author = "Qian-Shu Li and Chao Yang Wang", title = "Direct dynamic study on the hydrogen abstraction reaction {CH$_3$CN + OH $\rightarrow$ CH$_2$CN + H$_2$O}", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "251--257", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2003", } @Article{Qu:2004:DFI, author = "Zheng-Wang Qu and Hui Zhu and Ze-Sheng Li and Xing-Kang Zhang and Qi-Yuan Zhang", title = "Density functional investigation of reaction of borohydride cation {BH} with propylene", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "258--264", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2003", } @Article{Feig:2004:PCG, author = "Michael Feig and Alexey Onufriev and Michael S. Lee and Wonpil Im and David A. Case and Charles L. {Brooks III}", title = "Performance comparison of generalized {Born} and {Poisson} methods in the calculation of electrostatic solvation energies for protein structures", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "265--284", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10378", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2003", } @Article{Beke:2004:FP, author = "Tam{\'a}s Beke and Imre G. Csizmadia and Andr{\'a}s Perczel", title = "On the flexibility of $\beta$-peptides", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "285--307", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10357", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2003", } @Article{Piquemal:2004:EIL, author = "Jean-Philip Piquemal and Ben Williams-Hubbard and Natalie Fey and Robert J. Deeth and Nohad Gresh and Claude Giessner-Prettre", title = "Erratum: Inclusion of the ligand field contribution in a polarizable molecular mechanics: {SIBFA-LF}", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "308--308", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Piquemal:2003:ILF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2003", } @Article{Wang:2004:ECL, author = "Yi-Gui Wang and Cherif F. Matta and Nick Henry Werstiuk", title = "Erratum: {Comparison of localization and delocalization indices obtained with Hartree--Fock and conventional correlated methods: Effect of Coulomb correlation}", journal = j-J-COMPUT-CHEM, volume = "25", number = "2", pages = "309--309", day = "30", month = jan, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:47 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Wang:2003:CLD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2003", } @Article{Nakata:2004:ETS, author = "A. Nakata and T. Baba and H. Takahashi and H. Nakai", title = "Erratum: {Theoretical study on the excited states of psoralen compounds bonded to a thymine residue}", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "309--309", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Nakata:2004:TSE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2003", } @Article{Pelmenschikov:2004:CRR, author = "Vladimir Pelmenschikov and Kyung-Bin Cho and Per E. M. Siegbahn", title = "{Class I} ribonucleotide reductase revisited: the effect of removing a proton on {Glu441}", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "311--321", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10389", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2003", } @Article{Chavez:2004:ICE, author = "Jennifer I. Chavez and Maira M. Carrillo and Kyle A. Beran", title = "Isomers of {C$_{20}$}: an energy profile {III}", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "322--327", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10391", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2003", } @Article{Harrison:2004:KSA, author = "Robert J. Harrison", title = "{Krylov} subspace accelerated inexact {Newton} method for linear and nonlinear equations", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "328--334", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2003", } @Article{Kolafa:2004:TRA, author = "Ji{\v{r}}{\'\i} Kolafa", title = "Time-reversible always stable predictor--corrector method for molecular dynamics of polarizable molecules", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "335--342", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10385", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2003", } @Article{Bachler:2004:SCS, author = "Vinzenz Bachler", title = "A simple computational scheme for obtaining localized bonding schemes and their weights from a {CASSCF} wave function", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "343--367", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10363", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2003", } @Article{Artemyev:2004:FBS, author = "A. N. Artemyev and E. V. Lude{\~n}a and V. V. Karasiev and A. J. Hern{\'a}ndez", title = "A finite {B}-spline basis set for accurate diatomic molecule calculations", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "368--374", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10390", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2003", } @Article{Frediani:2004:NDS, author = "Luca Frediani and Roberto Cammi and Christian S. Pomelli and Jacopo Tomasi and Kenneth Ruud", title = "New developments in the symmetry-adapted algorithm of the {Polarizable Continuum Model}", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "375--385", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10381", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2003", } @Article{Infante:2004:QMS, author = "Ivan Infante and Lucas Visscher", title = "{QM\slash MM} study of aqueous solvation of the uranyl fluoride {[UO$_2$F]} complex", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "386--392", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10383", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2003", } @Article{Donnini:2004:CAP, author = "Serena Donnini and Andr{\'e} H. Juffer", title = "Calculation of affinities of peptides for proteins", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "393--411", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10387", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2003", } @Article{Cecchini:2004:ADH, author = "Marco Cecchini and Peter Kolb and Nicolas Majeux and Amedeo Caflisch", title = "Automated docking of highly flexible ligands by genetic algorithms: a critical assessment", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "412--422", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10384", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2003", } @Article{Sheng:2004:TSR, author = "Li Sheng and Ze-Sheng Li and Jing-Yao Liu and Jing-Fa Xiao and Chia-Chung Sun", title = "Theoretical study on the rate constants for the {C$_2$H$_5$ + HBr $\rightarrow$ C$_2$H$_6$ + Br} reaction", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "423--428", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10388", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2003", } @Article{Crespo-Otero:2004:TMI, author = "Rachel Crespo-Otero and Luis A. Montero and Giselle Rosquete and J. Alexander Padr{\'o}n-Garc{\'\i}a and Ra{\'u}l H. Gonz{\'a}lez-Jonte", title = "Theoretical model of internal rotation in monosubstituted derivatives of furfural", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "429--438", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10393", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2003", } @Article{Fradera:2004:SOA, author = "Xavier Fradera and Miquel Sol{\`a}", title = "Second-order atomic {Fukui} indices from the electron-pair density in the framework of the atoms in molecules theory", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "439--446", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10396", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2003", } @Article{Urata:2004:AII, author = "Shingo Urata and Seiji Tsuzuki and Akira Takada and Masuhiro Mikami and Tadafumi Uchimaru and Akira Sekiya", title = "Analysis of the intermolecular interactions between {CH$_3$OCH$_3$}, {CF$_3$OCH$_3$}, {CF$_3$OCF$_3$}, and {CH$_2$F$_2$}, {CHF$_3$}", journal = j-J-COMPUT-CHEM, volume = "25", number = "3", pages = "447--459", month = feb, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10395", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2003", } @Article{Ren:2004:MGL, author = "Yi Ren and San-Yan Chu", title = "Modified {Gaussian-2} level investigation of the identity ion-pair {S$_N$2} reactions of lithium halide and methyl halide with inversion and retention mechanisms", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "461--471", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10394", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2004", } @Article{Song:2004:PVB, author = "Lingchun Song and Wei Wu and Qianer Zhang and Sason Shaik", title = "A practical valence bond method: a configuration interaction method approach with perturbation theoretic facility", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "472--478", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10382", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2004", } @Article{Gallicchio:2004:AAI, author = "Emilio Gallicchio and Ronald M. Levy", title = "{AGBNP}: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "479--499", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10400", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2004", } @Article{Li:2004:CMTa, author = "Xiang-Yuan Li and Ke-Xiang Fu", title = "Continuous medium theory for nonequilibrium solvation: {I}. {How} to correctly evaluate solvation free energy of nonequilibrium", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "500--509", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10377", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2004", } @Article{Coutsias:2004:KVL, author = "Evangelos A. Coutsias and Chaok Seok and Matthew P. Jacobson and Ken A. Dill", title = "A kinematic view of loop closure", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "510--528", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2004", } @Article{Ikeguchi:2004:PRB, author = "Mitsunori Ikeguchi", title = "Partial rigid-body dynamics in {NPT}, {NPAT} and {NP$\gamma$T} ensembles for proteins and membranes", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "529--541", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2004", } @Article{Liddell:2004:ASS, author = "Michael J. Liddell and Davor Margetic and Anthony S. Mitchell and Ronald N. Warrener", title = "An {AM1} semiempirical study of host--guest complexation in hemicarcerand complexes", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "542--557", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2004", } @Article{Wang:2004:DID, author = "Li Wang and Jing-Yao Liu and Ze-Sheng Li and Chia-Chung Sun", title = "Direct ab initio dynamics studies on the hydrogen-abstraction reactions of {OH} radicals with {HOX (X = F, Cl, and Br)}", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "558--564", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2004", } @Article{Ozkan:2004:CSP, author = "S. Banu Ozkan and Hagai Meirovitch", title = "Conformational search of peptides and proteins: {Monte Carlo} minimization with an adaptive bias method applied to the heptapeptide deltorphin", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "565--572", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10399", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2004", } @Article{Corzana:2004:HSL, author = "Francisco Corzana and Mohammed S. Motawia and Catherine Herv{\'e} {Du Penhoat} and Serge Perez and Sarah M. Tschampel and Robert J. Woods and S{\o}ren B. Engelsen", title = "A hydration study of (1$\rightarrow$4) and (1$\rightarrow$6) linked $\alpha$-glucans by comparative 10 ns molecular dynamics simulations and 500-{MHz NMR}", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "573--586", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2004", } @Article{Neugebauer:2004:VCL, author = "Johannes Neugebauer and Markus Reiher", title = "Vibrational center--ligand couplings in transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "587--597", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10376", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Yamabe:2004:CSR, author = "Shinichi Yamabe and Noriko Tsuchida", title = "A computational study of the role of hydrogen bonds in {S$_N$1} and {E1} reactions", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "598--608", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Totrov:2004:AEG, author = "Maxim Totrov", title = "Accurate and efficient generalized {Born} model based on solvent accessibility: {Derivation} and application for {Log P} octanol\slash water prediction and flexible peptide docking", journal = j-J-COMPUT-CHEM, volume = "25", number = "4", pages = "609--619", month = mar, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10392", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:48 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Saunders:2004:SSI, author = "Martin Saunders", title = "Stochastic search for isomers on a quantum mechanical surface", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "621--626", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Maurer:2004:MAA, author = "Richard I. Maurer and Christopher A. Reynolds", title = "A multilayered approach to approximating solute polarization", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "627--631", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Yuan:2004:SSV, author = "Zheng Yuan and John S. Mattick and Rohan D. Teasdale", title = "{SVM\TM}: Support vector machines to predict transmembrane segments", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "632--636", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Cullen:2004:PHF, author = "John Cullen", title = "Performance of the {Harris} functional for extended basis sets at the {Hartree--Fock} and density functional levels", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "637--648", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2004", } @Article{Howard:2004:ICH, author = "Si{\^a}n T. Howard and Colin D. Abernethy", title = "Intramolecular {C {H{\ldots}C$_{carbene}$}} hydrogen bonds and competing interactions in monoprotonated tripodal carbenes", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "649--659", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2004", } @Article{Al-Matar:2004:GEM, author = "Ali Khalaf Al-Matar and David A. Rockstraw", title = "A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "660--668", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2004", } @Article{Wang:2004:NEP, author = "Fan Wang and Lemin Li", title = "Numerical examination of performance of some exchange-correlation functionals for molecules containing heavy elements", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "669--677", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2004", } @Article{Patra:2004:SCF, author = "Michael Patra and Mikko Karttunen", title = "Systematic comparison of force fields for microscopic simulations of {NaCl} in aqueous solutions: {Diffusion}, free energy of hydration, and structural properties", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "678--689", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2004", } @Article{Balta:2004:SEG, author = "B{\"u}lent Balta and Viktorya Aviyente", title = "Solvent effects on glycine {II}. {Water}-assisted tautomerization", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "690--703", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2004", } @Article{Zarzycki:2004:SPA, author = "P. Zarzycki and R. Charmas and P. Szabelski", title = "Study of proton adsorption at heterogeneous oxide\slash electrolyte interface. {Prediction} of the surface potential using {Monte Carlo} simulations and 1-{pK} approach", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "704--711", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2004", } @Article{Eyal:2004:ISA, author = "Eran Eyal and Rafael Najmanovich and Brendan J. Mcconkey and Marvin Edelman and Vladimir Sobolev", title = "Importance of solvent accessibility and contact surfaces in modeling side-chain conformations in proteins", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "712--724", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2004", } @Article{Winget:2004:EFB, author = "Paul Winget and Timothy Clark", title = "Enthalpies of formation from {B3LYP} calculations", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "725--733", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10398", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2004", } @Article{Chesnut:2004:NBS, author = "D. B. Chesnut and L. D. Quin", title = "Nature of bonding in the sulfuryl group", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "734--738", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2004", } @Article{Ishida:2004:AFA, author = "Kazuhiro Ishida", title = "Accurate and fast algorithm of the molecular incomplete gamma function with a complex argument", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "739--748", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20002", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2004", } @Article{Stern:2004:SAI, author = "Harry A. Stern", title = "Simple algorithm for isothermal--isobaric molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "749--761", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20001", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2004", } @Article{Gromiha:2004:NNB, author = "M. Michael Gromiha and Shandar Ahmad and Makiko Suwa", title = "Neural network-based prediction of transmembrane $\beta$-strand segments in outer membrane proteins", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "762--767", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10386", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2004", } @Article{Shukla:2004:TIN, author = "M. K. Shukla and Jerzy Leszczynski", title = "{TDDFT} investigation on nucleic acid bases: {Comparison} with experiments and standard approach", journal = j-J-COMPUT-CHEM, volume = "25", number = "5", pages = "768--778", day = "15", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2004", } @Article{Keil:2004:PRS, author = "Matthias Keil and Thomas E. Exner and J{\"u}rgen Brickmann", title = "Pattern recognition strategies for molecular surfaces: {III}. {Binding} site prediction with a neural network", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "779--789", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10361", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2004", } @Article{Curco:2004:PSM, author = "David Curc{\'o} and Carlos Alem{\'a}n", title = "Performance of {SuSi}: a method for generating atomistic models of amorphous polymers based on a random search of energy minima", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "790--798", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2004", } @Article{Schmid:2004:CPS, author = "Rochus Schmid", title = "{Car--Parrinello} simulations with a real space method", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "799--812", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2004", } @Article{Zeng:2004:HBS, author = "Jun Zeng and Daiqian Xie", title = "Hydrogen bonding and solvent effects on the lowest $^1$(n, $\pi^*$) excitations of triazines in water", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "813--822", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2004", } @Article{Gresh:2004:IIE, author = "Nohad Gresh and Sherif A. Kafafi and Jean-Fran{\c{c}}ois Truchon and Dennis R. Salahub", title = "Intramolecular interaction energies in model alanine and glycine tetrapeptides. {Evaluation} of anisotropy, polarization, and correlation effects. {A} parallel ab initio {HF\slash MP2}, {DFT}, and polarizable molecular mechanics study", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "823--834", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2004", } @Article{Li:2004:CMTb, author = "Xiang-Yuan Li and Ke-Xiang Fu and Quan Zhu and Min-Hua Shan", title = "Continuous medium theory for nonequilibrium solvation: {II}. {Interaction} energy between solute charge and reaction field and single-sphere model for spectral shift", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "835--842", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2004", } @Article{Yang:2004:DEG, author = "Jinn-Moon Yang", title = "Development and evaluation of a generic evolutionary method for protein--ligand docking", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "843--857", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2004", } @Article{Mancera:2004:LPD, author = "Ricardo L. Mancera and Per K{\"a}llblad and Nikolay P. Todorov", title = "Ligand--protein docking using a quantum stochastic tunneling optimization method", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "858--864", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2004", } @Article{Zhang:2004:SCA, author = "Yang Zhang and Jeffrey Skolnick", title = "{SPICKER}: a clustering approach to identify near-native protein folds", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "865--871", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2004", } @Article{Fedorov:2004:NHP, author = "Dmitri G. Fedorov and Ryan M. Olson and Kazuo Kitaura and Mark S. Gordon and Shiro Koseki", title = "A new hierarchical parallelization scheme: {Generalized} distributed data interface {(GDDI)}, and an application to the fragment molecular orbital method {(FMO)}", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "872--880", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2004", } @Article{Yang:2004:MWI, author = "Feng Yang and Zhen-Dong Wang and Yun-Ping Huang", title = "Modification of the {Wiener} index 4", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "881--887", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2004", } @Article{Pascale:2004:CVF, author = "F. Pascale and C. M. Zicovich-Wilson and F. L{\'o}pez Gejo and B. Civalleri and R. Orlando and R. Dovesi", title = "The calculation of the vibrational frequencies of crystalline compounds and its implementation in the {CRYSTAL} code", journal = j-J-COMPUT-CHEM, volume = "25", number = "6", pages = "888--897", day = "30", month = apr, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2004", } @Article{Basch:2004:RBS, author = "Harold Basch and Mark A. Ratner", title = "Reduced basis set for the gold atom in cluster complexes", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "899--906", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2004", } @Article{Zhao:2004:ACT, author = "Yi Zhao and Wenguo Xu and Qianshu Li and Yaoming Xie and Henry F. {Schaefer III}", title = "The arsenic clusters {As$_n$} ($n = 1$--$5$) and their anions: {Structures}, thermochemistry, and electron affinities", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "907--920", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20014", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2004", } @Article{Volkov:2004:CEI, author = "Anatoliy Volkov and Philip Coppens", title = "Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "921--934", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2004", } @Article{Boschitsch:2004:HBE, author = "Alexander H. Boschitsch and Marcia O. Fenley", title = "Hybrid boundary element and finite difference method for solving the nonlinear {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "935--955", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2004", } @Article{Cortes:2004:GAC, author = "J. Cort{\'e}s and T. Sim{\'e}on and M. Remaud-Sim{\'e}on and V. Tran", title = "Geometric algorithms for the conformational analysis of long protein loops", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "956--967", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2004", } @Article{Han:2004:FPP, author = "Xiaoping Han and Yue Zhang and Huibin Xu", title = "First-principles pair potentials across the metal--ceramic interface", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "968--973", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2004", } @Article{Aschi:2004:CFE, author = "Massimiliano Aschi and Costantino Zazza and Riccardo Spezia and Cecilia Bossa and Alfredo {Di Nola} and Maurizio Paci and Andrea Amadei", title = "Conformational fluctuations and electronic properties in myoglobin", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "974--984", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2004", } @Article{Blondel:2004:EVF, author = "Arnaud Blondel", title = "Ensemble variance in free energy calculations by thermodynamic integration: {Theory}, optimal {``Alchemical''} path, and practical solutions", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "985--993", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2004", } @Article{Putz:2004:AHP, author = "Mihai V. Putz and Nino Russo and Emilia Sicilia", title = "On the applicability of the {HSAB} principle through the use of improved computational schemes for chemical hardness evaluation", journal = j-J-COMPUT-CHEM, volume = "25", number = "7", pages = "994--1003", month = may, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:49 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2004", } @Article{Guvench:2004:EAA, author = "Olgun Guvench and Charles L. {Brooks III}", title = "Efficient approximate all-atom solvent accessible surface area method parameterized for folded and denatured protein conformations", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1005--1014", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2004", } @Article{Basdevant:2004:SIS, author = "Nathalie Basdevant and Daniel Borgis and Tap Ha-Duong", title = "A semi-implicit solvent model for the simulation of peptides and proteins", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1015--1029", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2004", } @Article{Chong:2004:ETS, author = "Delano P. Chong and Erik {Van Lenthe} and Stan {Van Gisbergen} and Evert Jan Baerends", title = "Even-tempered {Slater}-type orbitals revisited: {From} hydrogen to krypton", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1030--1036", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2004", } @Article{Bekker:2004:MON, author = "Henk Bekker and Jur P. {Van Den Berg} and Tsjerk A. Wassenaar", title = "A method to obtain a near-minimal-volume molecular simulation of a macromolecule, using periodic boundary conditions and rotational constraints", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1037--1046", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2004", } @Article{Kumar:2004:TSS, author = "Anil Kumar and Michaela Knapp-Mohammady and P. C. Mishra and S{\'a}ndor Suhai", title = "A theoretical study of structures and electron affinities of radical anions of guanine-cytosine, adenine-thymine, and hypoxanthine-cytosine base pairs", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1047--1059", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Mar 2004", } @Article{Robertazzi:2004:HBS, author = "Arturo Robertazzi and James A. Platts", title = "Hydrogen bonding, solvation, and hydrolysis of cisplatin: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1060--1067", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Mar 2004", } @Article{Sayyed-Ahmad:2004:EST, author = "Abdallah Sayyed-Ahmad and Kagan Tuncay and Peter J. Ortoleva", title = "Efficient solution technique for solving the {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1068--1074", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Mar 2004", } @Article{Bieniasz:2004:IAS, author = "Les{\l}aw K. Bieniasz", title = "Improving the accuracy of the spatial discretization in finite-difference electrochemical kinetic simulations, by means of the extended {Numerov} method", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1075--1083", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Mar 2004", } @Article{Perczel:2004:SIC, author = "Andr{\'a}s Perczel and P{\'e}ter Hud{\'a}ky and Anna K. F{\"u}z{\'e}ry and Imre G. Csizmadia", title = "Stability issues of covalently and noncovalently bonded peptide subunits", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1084--1100", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2004", } @Article{Vasilkoski:2004:DCM, author = "Zlatko Vasilkoski and David L. Weaver", title = "Diffusion--collision model algorithms for protein folding kinetics", journal = j-J-COMPUT-CHEM, volume = "25", number = "8", pages = "1101--1107", month = jun, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2004", } @Article{Reveles:2004:GOD, author = "J. Ulises Reveles and Andreas M. K{\"o}ster", title = "Geometry optimization in density functional methods", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1109--1116", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2004", } @Article{Becue:2004:EPS, author = "A. Becue and N. Meurice and L. Leherte and D. P. Vercauteren", title = "Evaluation of the protein solvent-accessible surface using reduced representations in terms of critical points of the electron density", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1117--1126", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2004", } @Article{Wiberg:2004:CES, author = "Kenneth B. Wiberg and Yi-Gui Wang", title = "Conformational energies for 2-substituted butanes", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1127--1132", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2004", } @Article{Lei:2004:SPC, author = "Ming Lei and Maria I. Zavodszky and Leslie A. Kuhn and M. F. Thorpe", title = "Sampling protein conformations and pathways", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1133--1148", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2004", } @Article{Li:2004:MHA, author = "Genyuan Li and Jacqueline Schoendorf and Tak-San Ho and Herschel Rabitz", title = "Multicut-{HDMR} with an application to an ionospheric model", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1149--1156", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2004", } @Article{Wang:2004:DTG, author = "Junmei Wang and Romain M. Wolf and James W. Caldwell and Peter A. Kollman and David A. Case", title = "Development and testing of a general {AMBER} force field", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1157--1174", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Wang:2005:JWR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2004", } @Article{Umeda:2004:IPP, author = "Hiroaki Umeda and Shiro Koseki and Umpei Nagashima", title = "Improvement of parallelization performance of {GAMESS}: {Global} sum and (semi-)direct integral calculation in multireference perturbation calculation", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1175--1183", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2004", } @Article{Zhang:2004:TSM, author = "Jia-Xu Zhang and Jing-Yao Liu and Ze-Sheng Li and Chia-Chung Sun", title = "Theoretical study on the mechanism of the {$^1$CHCl + NO$_2$} reactions", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1184--1190", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2004", } @Article{Aragon:2004:PBE, author = "Sergio Aragon", title = "A precise boundary element method for macromolecular transport properties", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1191--1205", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2004", } @Article{Lovallo:2004:IMC, author = "Christopher C. Lovallo and Mariusz Klobukowski", title = "Improved model core potentials for the second- and third-row transition metals", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "1206--1213", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2004", } @Article{Anonymous:2004:PNSa, author = "Anonymous", title = "{Publisher}'s note: {Sir John A. Pople}, 1925--2004", journal = j-J-COMPUT-CHEM, volume = "25", number = "9", pages = "fmv--viii", day = "15", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2004", } @Article{Soto-Castro:2004:MVD, author = "Delia Soto-Castro and Patricia Guadarrama", title = "Macrocyclic vs. dendrimeric effect. {A DFT} study", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1215--1226", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2004", } @Article{Galvan:2004:NML, author = "I. Fdez. Galv{\'a}n and M. E. Mart{\'\i}n and M. A. Aguilar", title = "A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1227--1233", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2004", } @Article{Munoz:2004:PEB, author = "D. Mu{\~n}oz and C. {De Graaf} and F. Illas", title = "Putting error bars on the {Ab Initio} theoretical estimates of the magnetic coupling constants: the parent compounds of superconducting cuprates as a case study", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1234--1241", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2004", } @Article{Almlof:2004:BAP, author = "Martin Alml{\"o}f and Bj{\O}rn O. Brandsdal and Johan {\AA}qvist", title = "Binding affinity prediction with different force fields: {Examination} of the linear interaction energy method", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1242--1254", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2004", } @Article{Nair:2004:MDI, author = "Nisanth N. Nair and Thomas Bredow and Karl Jug", title = "Molecular dynamics implementation in {MSINDO}: {Study} of silicon clusters", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1255--1263", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2004", } @Article{Fiaty:2004:ADA, author = "K. Fiaty and C. Charcosset and B. Perrin and R. Couturier and B. Ma{\"\i}sterrena", title = "{ATP}-dependent active transport simulations based on a phosphatase--channel--kinase membrane structure", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1264--1276", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2004", } @Article{Quapp:2004:RPP, author = "Wolfgang Quapp", title = "Reaction pathways and projection operators: {Application} to string methods", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1277--1285", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2004", } @Article{Pereira:2004:MRR, author = "Susana Pereira and Pedro Alexandrino Fernandes and Maria Jo{\~a}o Ramos", title = "Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1286--1294", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2004", } @Article{Dirks:2004:ACN, author = "Robert M. Dirks and Niles A. Pierce", title = "An algorithm for computing nucleic acid base-pairing probabilities including pseudoknots", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1295--1304", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2004", } @Article{Crippen:2004:CDG, author = "Gordon M. Crippen", title = "Cluster distance geometry of polypeptide chains", journal = j-J-COMPUT-CHEM, volume = "25", number = "10", pages = "1305--1312", day = "30", month = jul, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:50 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2004", } @Article{Kosinsky:2004:DFF, author = "Yuri A. Kosinsky and Pavel E. Volynsky and Philippe Lagant and Gerard Vergoten and Ei-Ichiro Suzuki and Alexander S. Arseniev and Roman G. Efremov", title = "Development of the force field parameters for phosphoimidazole and phosphohistidine", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1313--1321", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 May 2004", } @Article{Udier-Blagovic:2004:AFE, author = "Marina Udier-Blagovi{\'c} and Patricia Morales {De Tirado} and Shoshannah A. Pearlman and William L. Jorgensen", title = "Accuracy of free energies of hydration using {CM1} and {CM3} atomic charges", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1322--1332", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 May 2004", } @Article{Improta:2004:ARD, author = "Roberto Improta and Vincenzo Barone", title = "Assessing the reliability of density functional methods in the conformational study of polypeptides: the treatment of intraresidue nonbonding interactions", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1333--1341", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2004", } @Article{Wiberg:2004:BSE, author = "Kenneth B. Wiberg", title = "Basis set effects on calculated geometries: {6-311++G**} vs. {aug-cc-pVDZ}", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1342--1346", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2004", } @Article{Rico:2004:EPF, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez", title = "Electrostatic potentials and fields from density expansions of deformed atoms in molecules", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1347--1354", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2004", } @Article{Rico:2004:AMR, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G. Ram{\'\i}rez and I. Ema and E. V. Lude{\~n}a", title = "Analytical method for the representation of atoms-in-molecules densities", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1355--1363", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2004", } @Article{Liao:2004:NGR, author = "Bo Liao and Tian-Ming Wang", title = "New {$2$D} graphical representation of {DNA} sequences", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1364--1368", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2004", } @Article{Chuev:2004:WAS, author = "Gennady N. Chuev and Maxim V. Fedorov", title = "Wavelet algorithm for solving integral equations of molecular liquids. {A} test for the reference interaction site model", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1369--1377", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2004", } @Article{El-Sherbiny:2004:ERP, author = "Aisha El-Sherbiny and Raymond A. Poirier", title = "An evaluation of the radial part of numerical integration commonly used in {DFT}", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1378--1384", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2004", } @Article{Jung:2004:CMF, author = "Dawoon Jung and Jie Floyd and Tamara M. Gund", title = "A comparative molecular field analysis {(CoMFA)} study using semiempirical, density functional, ab initio methods and pharmacophore derivation using {DISCOtech} on sigma 1 ligands", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1385--1399", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.10410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2004", } @Article{Mackerell:2004:ETB, author = "Alexander D. {Mackerell Jr.} and Michael Feig and Charles L. {Brooks III}", title = "Extending the treatment of backbone energetics in protein force fields: {Limitations} of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1400--1415", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2004", } @Article{Sims:2004:COI, author = "Peter A. Sims and Chung F. Wong and J. Andrew McCammon", title = "Charge optimization of the interface between protein kinases and their ligands", journal = j-J-COMPUT-CHEM, volume = "25", number = "11", pages = "1416--1429", month = aug, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2004", } @Article{Xiang:2004:FQM, author = "Yun Xiang and Da W. Zhang and John Z. H. Zhang", title = "Fully quantum mechanical energy optimization for protein--ligand structure", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1431--1437", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2004", } @Article{Hill:2004:RSP, author = "J{\"o}rg-R{\"u}diger Hill and Johann Plank", title = "Retardation of setting of plaster of {Paris} by organic acids: {Understanding} the mechanism through molecular modeling", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1438--1448", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2004", } @Article{Li:2004:IEC, author = "Hui Li and Jan H. Jensen", title = "Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: {New} energy gradients and molecular surface tessellation", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1449--1462", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2004", } @Article{Grimme:2004:ADV, author = "Stefan Grimme", title = "Accurate description of {van der Waals} complexes by density functional theory including empirical corrections", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1463--1473", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2004", } @Article{Heinz:2004:FPC, author = "Tim N. Heinz and Philippe H. H{\"u}nenberger", title = "A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1474--1486", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2004", } @Article{Xie:2004:HBS, author = "Daiqian Xie and Jun Zeng", title = "Hydrogen bonding and solvatochromatic shift of the lowest$^1$ (n, $\pi^*$) excitation of s-tetrazine in its hydrated clusters and dilute solutions", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1487--1495", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2004", } @Article{Hemmateenejad:2004:AIT, author = "Bahram Hemmateenejad and Mohammad A. Safarpour and Ramin Miri and Fariba Taghavi", title = "Application of ab initio theory to {QSAR} study of 1,4-dihydropyridine-based calcium channel blockers using {GA-MLR} and {PC-GA-ANN} procedures", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1495--1503", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2004", } @Article{Patel:2004:CFCb, author = "Sandeep Patel and Alexander D. {Mackerell Jr.} and Charles L. {Brooks III}", title = "{CHARMM} fluctuating charge force field for proteins: {II}. {Protein}\slash solvent properties from molecular dynamics simulations using a nonadditive electrostatic model", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1504--1514", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2004", } @Article{Bieniasz:2004:FOA, author = "Les{\l}aw K. Bieniasz", title = "A fourth-order accurate, {Numerov}-type, three-point finite-difference discretization of electrochemical reaction-diffusion equations on nonuniform (exponentially expanding) spatial grids in one-dimensional space geometry", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1515--1521", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2004", } @Article{Hudaky:2004:SMI, author = "Ilona Hud{\'a}ky and P{\'e}ter Hud{\'a}ky and Andr{\'a}s Perczel", title = "Solvation model induced structural changes in peptides. {A} quantum chemical study on {Ramachandran} surfaces and conformers of alanine diamide using the polarizable continuum model", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1522--1531", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2004", } @Article{Pomelli:2004:TIG, author = "Christian Silvio Pomelli", title = "A tessellationless integration grid for the polarizable continuum model reaction field", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1532--1541", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jun 2004", } @Article{Lopez:2004:SEC, author = "Xavier L{\'o}pez and Jorge A. Fern{\'a}ndez and Susanna Romo and Jean Fran{\c{c}}ois Paul and Leonid Kazansky and Josep M. Poblet", title = "Are the solvent effects critical in the modeling of polyoxoanions?", journal = j-J-COMPUT-CHEM, volume = "25", number = "12", pages = "1542--1549", month = sep, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jun 2004", } @Article{Jug:2004:MTC, author = "Karl Jug and Thomas Bredow", title = "Models for the treatment of crystalline solids and surfaces", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1551--1567", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2004", } @Article{Merlitz:2004:FAA, author = "H. Merlitz and T. Herges and W. Wenzel", title = "Fluctuation analysis and accuracy of a large-scale in silico screen", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1568--1575", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2004", } @Article{Kritayakornupong:2004:SDC, author = "Chinapong Kritayakornupong and Kristof Plankensteiner and Bernd M. Rode", title = "Structure and dynamics of the {Cr(III)} ion in aqueous solution: ab initio {QM\slash MM} molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1576--1583", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2004", } @Article{Mackerell:2004:EFF, author = "Alexander D. {Mackerell Jr.}", title = "Empirical force fields for biological macromolecules: {Overview} and issues", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1584--1604", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2004", } @Article{Pettersen:2004:UCV, author = "Eric F. Pettersen and Thomas D. Goddard and Conrad C. Huang and Gregory S. Couch and Daniel M. Greenblatt and Elaine C. Meng and Thomas E. Ferrin", title = "{UCSF Chimera} --- a visualization system for exploratory research and analysis", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1605--1612", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2004", } @Article{Autenrieth:2004:CFF, author = "Felix Autenrieth and Emad Tajkhorshid and Jerome Baudry and Zaida Luthey-Schulten", title = "Classical force field parameters for the heme prosthetic group of cytochrome c", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1613--1622", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2004", } @Article{Wagoner:2004:SFB, author = "Jason Wagoner and Nathan A. Baker", title = "Solvation forces on biomolecular structures: a comparison of explicit solvent and {Poisson--Boltzmann} models", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1623--1629", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See errata \cite{Wagoner:2004:EJW,Wagoner:2005:ESF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2004", } @Article{Gillilan:2004:ODP, author = "Richard E. Gillilan and Ryan H. Lilien", title = "Optimization and dynamics of protein--protein complexes using {B}-splines", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1630--1646", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2004", } @Article{DelCarmenMichelini:2004:ETA, author = "Maria {Del Carmen Michelini} and Nino Russo and Mohammad Esma{\"\i}l Alikhani and Bernard Silvi", title = "Energetic and topological analysis of the reaction of {Mo} and {Mo$_2$} with {NH$_3$}, {C$_2$H$_2$}, and {C$_2$H$_4$} molecules", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1647--1655", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2004", } @Article{Oostenbrink:2004:BFF, author = "Chris Oostenbrink and Alessandra Villa and Alan E. Mark and Wilfred F. {Van Gunsteren}", title = "A biomolecular force field based on the free enthalpy of hydration and solvation: the {GROMOS} force-field parameter sets {53A5} and {53A6}", journal = j-J-COMPUT-CHEM, volume = "25", number = "13", pages = "1656--1676", month = oct, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2004", } @Article{Brothers:2004:PCZ, author = "Edward N. Brothers and Dimas Suarez and David W. {Deerfield II} and Kenneth M. {Merz Jr.}", title = "{PM3}-compatible zinc parameters optimized for metalloenzyme active sites", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1677--1692", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2004", } @Article{Shao:2004:DLS, author = "Xueguang Shao and Longjiu Cheng and Wensheng Cai", title = "A dynamic lattice searching method for fast optimization of {Lennard-Jones} clusters", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1693--1698", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2004", } @Article{Wang:2004:SEA, author = "Zhi-Xiang Wang and Yong Duan", title = "Solvation effects on alanine dipeptide: a {MP2\slash cc-pVTZ\slash \slash MP2\slash 6-31G**} study of {$(\Phi, \Psi)$} energy maps and conformers in the gas phase, ether, and water", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1699--1716", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2004", } @Article{Kenny:2004:CBI, author = "Joseph P. Kenny and Steven J. Benson and Yuri Alexeev and Jason Sarich and Curtis L. Janssen and Lois Curfman Mcinnes and Manojkumar Krishnan and Jarek Nieplocha and Elizabeth Jurrus and Carl Fahlstrom and Theresa L. Windus", title = "Component-based integration of chemistry and optimization software", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1717--1725", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2004", } @Article{Shen:2004:HPS, author = "Qi Shen and Jian-Hui Jiang and Chen-Xu Jiao and Wei-Qi Lin and Guo-Li Shen and Ru-Qin Yu", title = "Hybridized particle swarm algorithm for adaptive structure training of multilayer feed-forward neural network: {QSAR} studies of bioactivity of organic compounds", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1726--1735", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2004", } @Article{Goncalves:2004:NAH, author = "Cristina P. Gon{\c{c}}alves and Jos{\'e} R. Mohallem", title = "A new algorithm to handle finite nuclear mass effects in electronic calculations: the {ISOTOPE} program", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1736--1739", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Aug 2004", } @Article{Lee:2004:IDS, author = "Oh-Seuk Lee and Kiyull Yang and Keum Duck Kang and In Sun Koo and Chan-Kyung Kim and Ikchoon Lee", title = "Ab initio and {DFT} studies on hydrolyses of phosphorus halides", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1740--1748", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Aug 2004", } @Article{Ytreberg:2004:EUN, author = "F. Marty Ytreberg and Daniel M. Zuckerman", title = "Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1749--1759", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Aug 2004", } @Article{Michel:2004:PVG, author = "Julien Michel and Richard D. Taylor and Jonathan W. Essex", title = "The parameterization and validation of generalized {Born} models using the pairwise descreening approximation", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1760--1770", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2004", } @Article{Masamura:2004:EBS, author = "Masao Masamura", title = "The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1771--1778", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2004", } @Article{Szabelski:2004:KEM, author = "Pawe{\l} Szabelski and Julian Talbot", title = "Kinetics and equilibrium of multicomponent adsorption on chiraly templated surfaces", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1779--1786", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2004", } @Article{Estrada:2004:QCD, author = "Ernesto Estrada and Eduardo J. Delgado and Joel B. Alderete and Gonzalo A. Ja{\~n}a", title = "Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1787--1796", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2004", } @Article{Shah:2004:PRP, author = "Premal S. Shah and Geoffrey K. Hom and Stephen L. Mayo", title = "Preprocessing of rotamers for protein design calculations", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1797--1800", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2004", } @Article{Wagoner:2004:EJW, author = "Jason Wagoner and Nathan A. Baker", title = "Erratum: {Jason Wagoner and Nathan A. Baker, ``Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson--Boltzmann models,'' Journal of Computational Chemistry (2004) {\bf 25}(13) 1623--1629}", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "1801--1801", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Wagoner:2004:SFB,Wagoner:2005:ESF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2004", } @Article{Anonymous:2004:PNSb, author = "Anonymous", title = "{Publisher}'s Note: {``Software News and Updates''} section of the {Journal of Computational Chemistry}", journal = j-J-COMPUT-CHEM, volume = "25", number = "14", pages = "i--i", day = "15", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:51 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2004", } @Article{Wan:2004:LSM, author = "Shunzhou Wan and Peter Coveney and Darren R. Flower", title = "Large-scale molecular dynamics simulations of {HLA-A*0201} complexed with a tumor-specific antigenic peptide: {Can} the $\alpha$3 and $\beta_2 m$ domains be neglected?", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1803--1813", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2004", } @Article{Belmares:2004:HHS, author = "M. Belmares and M. Blanco and W. A. {Goddard III} and R. B. Ross and G. Caldwell and S.-H. Chou and J. Pham and P. M. Olofson and Cristina Thomas", title = "{Hildebrand} and {Hansen} solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1814--1826", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2004", } @Article{Wan:2004:QSA, author = "Jian Wan and Li Zhang and Guangfu Yang", title = "Quantitative structure--activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: a density functional theory study", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1827--1832", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Yan:2004:TSS, author = "Weizhong Yan and Ying Xue and Hua Zhu and Jun Zeng and Daiqian Xie", title = "A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2,3-dihydroxypyridine", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1833--1839", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Deeth:2004:PND, author = "Robert J. Deeth and Natalie Fey", title = "The performance of nonhybrid density functionals for calculating the structures and spin states of {Fe(II)} and {Fe(III)} complexes", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1840--1848", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2004", } @Article{Coutsias:2004:UQC, author = "Evangelos A. Coutsias and Chaok Seok and Ken A. Dill", title = "Using quaternions to calculate {RMSD}", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1849--1857", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See comment \cite{Kneller:2005:CUQ} and reply \cite{Coutsias:2005:RSL}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2004", } @Article{Witek:2004:SSV, author = "Henryk A. Witek and Keiji Morokuma", title = "Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1858--1864", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2004", } @Article{Kuhn:2004:PPS, author = "Bernd Kuhn and Peter A. Kollman and Martin Stahl", title = "Prediction of {pK$_a$} shifts in proteins using a combination of molecular mechanical and continuum solvent calculations", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1865--1872", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2004", } @Article{Zicovich-Wilson:2004:CVF, author = "C. M. Zicovich-Wilson and F. Pascale and C. Roetti and V. R. Saunders and R. Orlando and R. Dovesi", title = "Calculation of the vibration frequencies of $\alpha$-quartz: the effect of {Hamiltonian} and basis set", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1873--1881", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2004", } @Article{Kawamura:2004:HAC, author = "Yoshiumi Kawamura and Hiromi Nakai", title = "A hybrid approach combining energy density analysis with the interaction energy decomposition method", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1882--1887", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2004", } @Article{Zhang:2004:TSR, author = "Jia-Xu Zhang and Jing-Yao Liu and Ze-Sheng Li and Chia-Chung Sun", title = "Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1888--1894", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2004", } @Article{Martineau:2004:BFD, author = "Eric Martineau and Pierre-Jean L'Heureux and John R. Gunn", title = "Biased fragment distribution in {MC} simulation of protein folding", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1895--1903", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Aug 2004", } @Article{Haiduke:2004:PVG, author = "Roberto L. A. Haiduke and Luiz G. M. {De Macedo} and Rugles C. Barbosa and Alb{\'e}rico B. F. {Da Silva}", title = "A polynomial version of the generator coordinate {Dirac--Fock} method", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1904--1909", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2004", } @Article{Ohta:2004:IBC, author = "Yasuhito Ohta and Koji Ohta", title = "Interconversion behavior of the {C H} bond in the {CH} radical cation: ab initio molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1910--1919", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2004", } @Article{Soler:2004:FTA, author = "Philippe Soler and Franck Fuster and Hilaire Chevreau", title = "Fast topological analysis of {$2$D} and {$3$D} grids of data: {Application} to the atoms in molecule {(AIM)} and the electron localization function {(ELF)}", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1920--1925", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2004", } @Article{Netzloff:2004:FFD, author = "Heather M. Netzloff and Mark S. Gordon", title = "Fast fragments: the development of a parallel effective fragment potential method", journal = j-J-COMPUT-CHEM, volume = "25", number = "15", pages = "1926--1936", day = "30", month = nov, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2004", } @Article{Corcho:2004:CAC, author = "Francesc J. Corcho and Josep Canto and Juan J. Perez", title = "Comparative analysis of the conformational profile of substance {P} using simulated annealing and molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "1937--1952", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2004", } @Article{Hayes:2004:FFD, author = "Joseph M. Hayes and James C. Greer and David A. Morton-Blake", title = "A force-field description of short-range repulsions for high density alkane molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "1953--1966", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2004", } @Article{Lee:2004:EHE, author = "Michael S. Lee and Freddie R. {Salsbury Jr.} and Mark A. Olson", title = "An efficient hybrid explicit\slash implicit solvent method for biomolecular simulations", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "1967--1978", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2004", } @Article{Exner:2004:EFM, author = "Otto Exner and Stanislav B{\"o}hm", title = "Enthalpies of formation of monoderivatives of hydrocarbons: {Interaction} of polar groups with an alkyl group", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "1979--1986", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2004", } @Article{Rico:2004:EAC, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez", title = "Efficiency of the algorithms for the calculation of {Slater} molecular integrals in polyatomic molecules", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "1987--1994", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2004", } @Article{Tatsumi:2004:HMM, author = "Rie Tatsumi and Yoshifumi Fukunishi and Haruki Nakamura", title = "A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "1995--2005", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2004", } @Article{Vadali:2004:SFG, author = "Ramkumar V. Vadali and Yan Shi and Sameer Kumar and Laxmikant V. Kale and Mark E. Tuckerman and Glenn J. Martyna", title = "Scalable fine-grained parallelization of plane-wave--based ab initio molecular dynamics for large supercomputers", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2006--2022", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2004", } @Article{Gao:2004:TSS, author = "Xingfa Gao and Hui Yuan and Zhenling Chen and Yuliang Zhao", title = "Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: {C$_{141}$}", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2023--2030", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2004", } @Article{Cerqueira:2004:RAE, author = "Nuno M. F. S. A. Cerqueira and Pedro Alexandrino Fernandes and Leif A. Eriksson and Maria Jo{\~a}o Ramos", title = "Ribonucleotide activation by enzyme ribonucleotide reductase: {Understanding} the role of the enzyme", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2031--2037", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2004", } @Article{Mongan:2004:CPM, author = "John Mongan and David A. Case and J. Andrew McCammon", title = "Constant {pH} molecular dynamics in generalized {Born} implicit solvent", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2038--2048", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2004", } @Article{Prabhu:2004:ITS, author = "Ninad V. Prabhu and Peijuan Zhu and Kim A. Sharp", title = "Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference {Poisson--Boltzmann} method", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2049--2064", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2004", } @Article{vanDroogenbroeck:2004:SMI, author = "Joris van Droogenbroeck and Ben Swerts and Lothar Sch{\"a}fer and Christian van Alsenoy", title = "Solids modeled by ab initio crystal field methods, part 22: the {Fock} matrix transformed supermolecule model and the structure determination of {D}-erythronic acid-3,4-carbonate", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2065--2072", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2004", } @Article{Kim:2004:PPP, author = "Chan Kyung Kim and Kyung A. Lee and Kwan Hoon Hyun and Heung Jin Park and In Young Kwack and Chang Kon Kim and Hai Whang Lee and Bon-Su Lee", title = "Prediction of physicochemical properties of organic molecules using {van der Waals} surface electrostatic potentials", journal = j-J-COMPUT-CHEM, volume = "25", number = "16", pages = "2073--2079", month = dec, year = "2004", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:52 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2004", } @Article{Fukuzawa:2005:IQM, author = "Kaori Fukuzawa and Kazuo Kitaura and Masami Uebayasi and Kotoko Nakata and Tsuguchika Kaminuma and Tatsuya Nakano", title = "Ab initio quantum mechanical study of the binding energies of human estrogen receptor $\alpha$ with its ligands: an application of fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "1--10", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2004", } @Article{Kontoyianni:2005:ELR, author = "Maria Kontoyianni and Glenn S. Sokol and Laura M. Mcclellan", title = "Evaluation of library ranking efficacy in virtual screening", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "11--22", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2004", } @Article{Dixon:2005:QUS, author = "Steve Dixon and Kenneth M. {Merz Jr.} and Giorgio Lauri and James C. Ianni", title = "{QMQSAR}: {Utilization} of a semiempirical probe potential in a field-based {QSAR} method", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "23--34", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2004", } @Article{Yang:2005:MAO, author = "Zhong-Zhi Yang and Li-Dong Gong and Dong-Xia Zhao and Ming-Bo Zhang", title = "Method and algorithm of obtaining the molecular intrinsic characteristic contours {(MICCs)} of organic molecules", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "35--47", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2004", } @Article{Cho:2005:MDH, author = "Art E. Cho and John A. Wendel and Nagarajan Vaidehi and Peter M. Kekenes-Huskey and Wely B. Floriano and Prabal K. Maiti and William A. {Goddard III}", title = "The {MPSim--Dock} hierarchical docking algorithm: {Application} to the eight trypsin inhibitor cocrystals", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "48--71", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2004", } @Article{Khan:2005:SPM, author = "Malek O. Khan and Gareth Kennedy and Derek Y. C. Chan", title = "A scalable parallel {Monte Carlo} method for free energy simulations of molecular systems", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "72--77", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2004", } @Article{Lee:2005:EMD, author = "Kyoungrim Lee and Cezary Czaplewski and Seung-Yeon Kim and Jooyoung Lee", title = "An efficient molecular docking using conformational space annealing", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "78--87", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2004", } @Article{Suo:2005:PMB, author = "Bing Suo and Gaohong Zhai and Yubin Wang and Zhenyi Wen and Xiangqian Hu and Lemin Li", title = "Parallelization of {MRCI} based on hole-particle symmetry", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "88--96", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2004", } @Article{Martin:2005:CDW, author = "F. Martin and H. Zipse", title = "Charge distribution in the water molecule --- a comparison of methods", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "97--105", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2004", } @Article{Zou:2005:ETS, author = "Wenli Zou and Wenjian Liu", title = "Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, {InCl$^+$}", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "106--113", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2004", } @Article{Wang:2005:EJW, author = "Junmei Wang and Romain M. Wolf and James W. Caldwell and Peter A. Kollman and David A. Case", title = "Erratum: {Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case, ``Development and testing of a general AMBER force field'' Journal of Computational Chemistry (2004) {\bf 25}(9) 1157--1174}", journal = j-J-COMPUT-CHEM, volume = "26", number = "1", pages = "114--114", day = "15", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Wang:2004:DTG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2004", } @Article{Donnini:2005:IEI, author = "Serena Donnini and Alan E. Mark and Andr{\'e} H. Juffer and Alessandra Villa", title = "Incorporating the effect of ionic strength in free energy calculations using explicit ions", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "115--122", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20156", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2004", } @Article{Deeth:2005:DIL, author = "Robert J. Deeth and Natalie Fey and Benjamin Williams-Hubbard", title = "{DommiMOE}: an implementation of ligand field molecular mechanics in the molecular operating environment", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "123--130", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2004", } @Article{DeSancho:2005:EMA, author = "David {De Sancho} and Lidia Prieto and Ana M. Rubio and Antonio Rey", title = "Evolutionary method for the assembly of rigid protein fragments", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "131--141", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2004", } @Article{Depizzol:2005:MNG, author = "Daniela Bertolini Depizzol and Marcia Helena Moreira Paiva and Thiago Oliveira {Dos Santos} and Anderson Coser Gaudio", title = "{MoCalc}: a new graphical user interface for molecular calculations", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "142--144", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2004", } @Article{Benkova:2005:RSP, author = "Zuzana Benkova and Andrzej J. Sadlej and Roma E. Oakes and Steven E. J. Bell", title = "Reduced-size polarized basis sets for calculations of molecular electric properties. {I}. {The} basis set generation", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "145--153", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2004", } @Article{Oakes:2005:RSP, author = "Roma E. Oakes and Steven E. J. Bell and Zuzana Benkova and Andrzej J. Sadlej", title = "Reduced-size polarized basis sets for calculations of molecular electric properties. {II}. {Simulation} of the {Raman} spectra", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "154--159", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20158", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2004", } @Article{Wada:2005:QCM, author = "Mitsuhito Wada and Minoru Sakurai", title = "A quantum chemical method for rapid optimization of protein structures", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "160--168", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20154", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2004", } @Article{Sun:2005:UIF, author = "H. Sun and P. W.-C. Kung", title = "Urea: an ab initio and force field study of the gas and solid phases", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "169--174", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2004", } @Article{Chiodo:2005:NDB, author = "S. Chiodo and N. Russo and E. Sicilia", title = "Newly developed basis sets for density functional calculations", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "175--184", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2004", } @Article{Wang:2005:TSR, author = "Li Wang and Jing-Yao Liu and Ze-Sheng Li and Chia-Chung Sun", title = "Theoretical study and rate constant calculation for the reactions of {SH (SD)} with {Cl$_2$}, {Br$_2$}, and {BrCl}", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "184--193", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20159", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2004", } @Article{Harman:2005:CDD, author = "W. Dean Harman and Carl Trindle", title = "Charge donation to and dearomatization of benzene attending complexation: {DFT} estimates of binding energies of {TpMXO(L)} with benzene, for {Tp} = hydridotris(pyrazolyl) borate, {MXO = MoNO}, {ReCO}, and {WNO}, and {L} = ammonia, {$N$}-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxide", journal = j-J-COMPUT-CHEM, volume = "26", number = "2", pages = "194--200", day = "30", month = jan, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20155", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2004", } @Article{Fiaty:2005:SAT, author = "K. Fiaty and C. Charcosset and B. Perrin and R. Couturier and B. Ma{\"\i}sterrena", title = "Simulations of the active transport of a neutral solute based on a kinase-channel-phosphatase topology", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "201--213", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20160", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Dec 2004", } @Article{Gdanitz:2005:RAE, author = "Robert J. Gdanitz and Gary D. Black and Carina S. Lansing and Bruce J. Palmer and Karen L. Schuchardt", title = "Registering the {Amica} electronic structure code in the {Extensible Computational Chemistry Environment}", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "214--225", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20152", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Dec 2004", } @Article{Qu:2005:ESS, author = "Yuhui Qu and Xiufang Bian", title = "Electronic structure and stability of {Al$_n$P$_n$} ($n = 2$--$4$) clusters", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "226--234", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Dec 2004", } @Article{Makowska:2005:TCH, author = "Joanna Makowska and Mariusz Makowski and Adam Liwo and Lech Chmurzy{\'n}ski", title = "Theoretical calculations of homoconjugation equilibrium constants in systems modeling acid--base interactions in side chains of biomolecules using the potential of mean force", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "235--242", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Dec 2004", } @Article{Karney:2005:MCP, author = "Charles F. F. Karney and Jason E. Ferrara and Stephan Brunner", title = "Method for computing protein binding affinity", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "243--251", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2004", } @Article{Meineke:2005:OOO, author = "Matthew A. Meineke and Charles F. {Vardeman II} and Teng Lin and Christopher J. Fennell and J. Daniel Gezelter", title = "{OOPSE}: an object-oriented parallel simulation engine for molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "252--271", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2004", } @Article{Saito:2005:FEC, author = "Minoru Saito and Isao Okazaki and Masayuki Oda and Ikuo Fujii", title = "A free energy calculation study of the effect of {H$\rightarrow$F} substitution on binding affinity in ligand--antibody interactions", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "272--282", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20162", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2004", } @Article{Wennmohs:2005:DMM, author = "F. Wennmohs and M. Schindler", title = "Development of a multipoint model for sulfur in proteins: a new parametrization scheme to reproduce high-level ab initio interaction energies", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "283--293", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20163", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2004", } @Article{Seda:2005:SES, author = "Josef {\v{S}}eda and Jaroslav V. Burda and Jerzy Leszczynski", title = "Study of electronic spectra of free-base porphin and {Mg-porphin}: {Comprehensive} comparison of variety of ab initio, {DFT}, and semiempirical methods", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "294--303", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20164", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2004", } @Article{Karamertzanis:2005:ICS, author = "Panagiotis G. Karamertzanis and Constantinos C. Pantelides", title = "Ab initio crystal structure prediction --- {I}. {Rigid} molecules", journal = j-J-COMPUT-CHEM, volume = "26", number = "3", pages = "304--324", month = feb, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2004", } @Article{Hatano:2005:CMO, author = "Yasuyo Hatano and Shigeyoshi Yamamoto and Hiroshi Tatewaki", title = "Characterization of molecular orbitals by counting nodal regions", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "325--333", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2005", } @Article{Hayryan:2005:NAM, author = "Shura Hayryan and Chin-Kun Hu and Jaroslav Sk{\v{r}}iv{\'a}nek and Edik Hayryane and Imrich Pokorn{\'y}", title = "A new analytical method for computing solvent-accessible surface area of macromolecules and its gradients", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "334--343", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jan 2005", } @Article{Pendas:2005:TEI, author = "A. Mart{\'\i}n Pend{\'a}s and E. Francisco and M. A. Blanco", title = "Two-electron integrations in the {Quantum Theory} of {Atoms} in {Molecules} with correlated wave functions", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "344--351", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jan 2005", } @Article{Meyer:2005:ISP, author = "Michael Meyer and Alexandre Hocquet and J{\"u}rgen S{\"u}hnel", title = "Interaction of sodium and potassium ions with sandwiched cytosine-, guanine-, thymine-, and uracil-base tetrads", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "352--364", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2005", } @Article{Campomanes:2005:SBR, author = "Pablo Campomanes and M. Isabel Men{\'e}ndez and Ram{\'o}n L{\'o}pez and Tom{\'a}s L. Sordo", title = "Stereodynamics of bond rotation in tertiary 1-naphthoic acid amides: a computational study", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "365--373", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2005", } @Article{Bindewald:2005:SFD, author = "Eckart Bindewald and Jeffrey Skolnick", title = "A scoring function for docking ligands to low-resolution protein structures", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "374--383", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2005", } @Article{Carbonniere:2005:VCB, author = "Philippe Carbonniere and Tecla Lucca and Claude Pouchan and Nadia Rega and Vincenzo Barone", title = "Vibrational computations beyond the harmonic approximation: {Performances} of the {B3LYP} density functional for semirigid molecules", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "384--388", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2005", } @Article{Mobli:2005:QVC, author = "Mehdi Mobli and Raymond J. Abraham", title = "Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysis", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "389--398", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2005", } @Article{Zhu:2005:CMT, author = "Quan Zhu and Ke-Xiang Fu and Xiang-Yuan Li and Zhen Gong and Jian-Yi Ma", title = "Continuous medium theory for nonequilibrium solvation: {III}. {Solvation} shift by monopole approximation and multipole expansion in spherical cavity", journal = j-J-COMPUT-CHEM, volume = "26", number = "4", pages = "399--409", month = mar, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20178", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2005", } @Article{Kasalova:2005:SEA, author = "Veronika Kasalov{\'a} and Henry F. {Schaefer III}", title = "Structures and electron affinities of the di-arsenic fluorides {As$_2$F$_n$ \slash As$_2$F} ($n = 1$--$8$)", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "411--435", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2005", } @Article{Tamaoki:2005:STF, author = "Mari Tamaoki and Yusuke Yamauchi and Hiromi Nakai", title = "Short-time {Fourier} transform analysis of ab initio molecular dynamics simulation: {Collision} reaction between {CN} and {C$_4$H$_6$}", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "436--442", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20183", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2005", } @Article{Prabhakar:2005:CSV, author = "Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G. Musaev", title = "A comparative study of various computational approaches in calculating the structure of pyridoxal 5'-phosphate {(PLP)-dependent} $\beta$-lyase protein. {The} importance of protein environment", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "443--446", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20179", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2005", } @Article{Ponec:2005:CSA, author = "Robert Ponec and Gleb Yuzhakov and Markku R. Sundberg", title = "Chemical structures from the analysis of domain-averaged {Fermi} holes. {Nature} of the {Mn Mn} bond in bis(pentacarbonylmanganese)", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "447--454", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2005", } @Article{Gallegos:2005:MPD, author = "A. Gallegos and R. Carb{\'o}-Dorca and F. Lodier and E. Canc{\`e}s and A. Savin", title = "Maximal probability domains in linear molecules", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "455--460", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20180", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Feb 2005", } @Article{Du:2005:HML, author = "Qishi Du and P. G. Mezey and Kuo-Chen Chou", title = "Heuristic molecular lipophilicity potential {(HMLP)}: a {$2$D-QSAR} study to {LADH} of molecular family pyrazole and derivatives", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "461--470", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Feb 2005", } @Article{Stortz:2005:CPM, author = "Carlos A. Stortz", title = "Comparative performance of {MM3(92)} and two {TINKER\TM} {MM3} versions for the modeling of carbohydrates", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "471--483", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Feb 2005", } @Article{Liu:2005:SCP, author = "Bing Liu and Jiaju Zhou", title = "{SARS-CoV} protease inhibitors design using virtual screening method from natural products libraries", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "484--490", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2005", } @Article{Tokmachev:2005:TPS, author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff", title = "Transferability of parameters of strictly local geminals' wave function and possibility of sequential derivation of molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "491--505", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2005", } @Article{Tuffery:2005:IGA, author = "Pierre Tuffery and Fr{\'e}d{\'e}ric Guyon and Philippe Derreumaux", title = "Improved greedy algorithm for protein structure reconstruction", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "506--513", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2005", } @Article{Song:2005:XPI, author = "Lingchun Song and Yirong Mo and Qianer Zhang and Wei Wu", title = "{XMVB}: a program for ab initio nonorthogonal valence bond computations", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "514--521", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2005", } @Article{Anonymous:2005:A, author = "Anonymous", title = "Announcements", journal = j-J-COMPUT-CHEM, volume = "26", number = "5", pages = "v--v", day = "15", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Feb 2005", } @Article{Marun:2005:FCP, author = "Ra{\'u}l A. Bustos Mar{\'u}n and Eduardo A. Coronado and Juan C. Ferrero", title = "Fitting complex potential energy surfaces to simple model potentials: {Application} of the simplex-annealing method", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "523--531", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2005", } @Article{Bachler:2005:BTM, author = "Vinzenz Bachler", title = "The behavior of transition metal nitrido bonds towards protonation rationalized by means of localized bonding schemes and their weights", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "532--551", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2005", } @Article{Li:2005:DPT, author = "Ping Li and Yuxiang Bu", title = "Double proton transfer and one-electron oxidation behavior in double {H}-bonded glycinamide--glycine complex in the gas phase", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "552--560", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2005", } @Article{Cummins:2005:CMS, author = "Peter L. Cummins and Jill E. Gready", title = "Computational methods for the study of enzymic reaction mechanisms {III}: a perturbation plus {QM\slash MM} approach for calculating relative free energies of protonation", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "561--568", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2005", } @Article{Gonzalez-Garcia:2005:ESS, author = "N{\'u}ria Gonz{\'a}lez-Garc{\'\i}a and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by {OH}", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "569--583", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2005", } @Article{Kong:2005:MNS, author = "Qingyu Kong and Li Zhao and Wenning Wang and Chen Wang and Can Xu and Wingham Zhang and Lei Liu and Kangnian Fan and Yufen Li and Jun Zhuang", title = "Magic number silicon dioxide-based clusters: {Laser} ablation-mass spectrometric and density functional theory studies", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "584--598", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2005", } @Article{Pulay:2005:AEA, author = "Peter Pulay and Svein Saebo and Massimo Malagoli and Jon Baker", title = "Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for {DNA} base molecules", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "599--605", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2005", } @Article{Manojkumar:2005:TIM, author = "T. K. Manojkumar and Chunzhi Cui and Kwang S. Kim", title = "Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholine", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "606--611", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2005", } @Article{Muino:2005:OCR, author = "Pedro L. Mui{\~n}o", title = "The {OH$^\bullet$ + CH$_3$SH} reaction: {Support} for an addition-elimination mechanism from ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "612--618", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2005", } @Article{Rudolph:2005:AECa, author = "Manfred Rudolph", title = "Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. {I}. {Presentation} of the basic concept and application to a pure diffusion system", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "619--632", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2005", } @Article{Rudolph:2005:AECb, author = "Manfred Rudolph", title = "Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. {II}. {Application} to systems comprising first-order chemical reactions", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "633--641", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2005", } @Article{He:2005:TSR, author = "Hong-Qing He and Jing-Yao Liu and Ze-Sheng Li and Chia-Chung Sun", title = "Theoretical study for the reaction of {CH$_3$OCl} with {Cl} atom", journal = j-J-COMPUT-CHEM, volume = "26", number = "6", pages = "642--650", day = "30", month = apr, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2005", } @Article{Darian:2005:EAI, author = "Eva Darian and Vladimir Hnizdo and Adam Fedorowicz and Harshinder Singh and Eugene Demchuk", title = "Estimation of the absolute internal-rotation entropy of molecules with two torsional degrees of freedom from stochastic simulations", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "651--660", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2005", } @Article{Lundberg:2005:ABE, author = "Marcus Lundberg and Per E. M. Siegbahn", title = "Agreement between experiment and hybrid {DFT} calculations for {O H} bond dissociation enthalpies in manganese complexes", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "661--667", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2005", } @Article{Sims:2005:RCD, author = "Peter A. Sims and Chung F. Wong and Danka Vuga and J. Andrew McCammon and Bartholomew M. Sefton", title = "Relative contributions of desolvation, inter- and intramolecular interactions to binding affinity in protein kinase systems", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "668--681", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2005", } @Article{Sorin:2005:EFF, author = "Eric J. Sorin and Vijay S. Pande", title = "Empirical force-field assessment: the interplay between backbone torsions and noncovalent term scaling", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "682--690", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2005", } @Article{Shen:2005:SMF, author = "Min-Yi Shen and Karl F. Freed", title = "A simple method for faster nonbonded force evaluations", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "691--698", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2005", } @Article{Olano:2005:FCN, author = "L. Renee Olano and Steven W. Rick", title = "Fluctuating charge normal modes: an algorithm for implementing molecular dynamics simulations with polarizable potentials", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "699--707", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2005", } @Article{Aspuru-Guzik:2005:SAE, author = "Al{\'a}n Aspuru-Guzik and Romelia Salom{\'o}n-Ferrer and Brian Austin and William A. {Lester Jr.}", title = "A sparse algorithm for the evaluation of the local energy in quantum {Monte Carlo}", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "708--715", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2005", } @Article{Liivat:2005:DFF, author = "Anti Liivat and Alvo Aabloo and John O. Thomas", title = "Development of a force field for {Li$_2$SiF$_6$}", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "716--724", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2005", } @Article{Soares:2005:INA, author = "Thereza A. Soares and Philippe H. H{\"u}nenberger and Mika A. Kastenholz and Vincent Kr{\"a}utler and Thomas Lenz and Roberto D. Lins and Chris Oostenbrink and Wilfred F. van Gunsteren", title = "An improved nucleic acid parameter set for the {GROMOS} force field", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "725--737", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2005", } @Article{Blomgren:2005:EPE, author = "Fredrik Blomgren and Sven Larsson", title = "Exploring the potential energy surface of retinal, a comparison of the performance of different methods", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "738--742", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Mar 2005", } @Article{Gohaud:2005:NPS, author = "Neil Gohaud and Didier Begue and Clovis Darrigan and Claude Pouchan", title = "New parallel software ({{\tt P\_Anhar}}) for anharmonic vibrational calculations: {Application} to {(CH$_3$Li)$_2$}", journal = j-J-COMPUT-CHEM, volume = "26", number = "7", pages = "743--754", month = may, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Mar 2005", } @Article{Petrella:2005:EEF, author = "Robert J. Petrella and Martin Karplus", title = "Electrostatic energies and forces computed without explicit interparticle interactions: a linear time complexity formulation", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "755--787", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Mar 2005", } @Article{Fujimoto:2005:MDS, author = "Hirofumi Fujimoto and Miroslav Pinak and Toshiyuki Nemoto and Peter O'Neill and Etsuo Kume and Kimiaki Saito and Hideaki Maekawa", title = "Molecular dynamics simulation of clustered {DNA} damage sites containing 8-oxoguanine and abasic site", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "788--798", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20184", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2005", } @Article{Li:2005:CBS, author = "Si-Dian Li and Chang-Qing Miao and Jin-Chang Guo and Guang-Ming Ren", title = "Carbon boronyls: {Species} with higher viable possibility than boron carbonyls at the density functional theory", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "799--802", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2005", } @Article{Owens:2005:SCE, author = "Frank J. Owens", title = "Stability of {(C$_{60}$)$_2$} and epoxide dimers, {(C$_{60}$)$_2$O$_N$}, and their anions", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "803--806", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2005", } @Article{Zhang:2005:TSR, author = "Jia-Xu Zhang and Jing-Yao Liu and Ze-Sheng Li and Chia-Chung Sun", title = "Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "807--817", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2005", } @Article{Oda:2005:NAF, author = "Akifumi Oda and Noriyuki Yamaotsu and Shuichi Hirono", title = "New {AMBER} force field parameters of heme iron for cytochrome {P450s} determined by quantum chemical calculations of simplified models", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "818--826", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2005", } @Article{Genoni:2005:OVO, author = "Alessandro Genoni and Arianna Fornili and Maurizio Sironi", title = "Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "827--835", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2005", } @Article{Dibble:2005:CXT, author = "Theodore S. Dibble", title = "Computations on the {$\tilde{A}$--X$^-$}; transition of {isoprene-OH-O$_2$} peroxy radicals", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "836--845", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2005", } @Article{Rico:2005:TSC, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez", title = "Translation of {STO} charge distributions", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "846--855", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2005", } @Article{Aspuru-Guzik:2005:ZPQ, author = "Al{\'a}n Aspuru-Guzik and Romelia Salom{\'o}n-Ferrer and Brian Austin and Raul Perusqu{\'\i}a-Flores and Mary A. Griffin and Ricardo A. Oliva and David Skinner and Dominik Domin and William A. {Lester Jr.}", title = "{Zori 1.0}: a parallel quantum {Monte Carlo} electronic structure package", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "856--862", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2005", } @Article{Wagoner:2005:ESF, author = "Jason Wagoner and Nathan A. Baker", title = "Erratum to {``Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson--Boltzmann models,'' by Jason Wagoner and Nathan A. Baker}", journal = j-J-COMPUT-CHEM, volume = "26", number = "8", pages = "863--863", month = jun, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Wagoner:2004:SFB,Wagoner:2004:EJW}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2005", } @Article{Dobrogorskaia-Mereau:2005:QCM, author = "Ia. I. Dobrogorskaia-M{\'e}reau and A. V. Nemukhin", title = "Quantum chemical modeling of the reduction of cis-diammineplatinum({IV}) tetrachloride {[Pt(NH$_3$)$_2$Cl$_4$]} by methyl thiolate anion", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "865--870", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2005", } @Article{Wang:2005:RBA, author = "Gui-Chang Wang and Jun Li and Xiu-Fang Xu and Rui-Fang Li and Junji Nakamura", title = "The relationship between adsorption energies of methyl on metals and the metallic electronic properties: a first-principles {DFT} study", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "871--878", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2005", } @Article{Schreiber:2005:EEL, author = "Andreas Schreiber and Michael Humbert and Alexander Benz and Ursula Dietrich", title = "{$3$D-Epitope-Explorer (3DEX)}: {Localization} of conformational epitopes within three-dimensional structures of proteins", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "879--887", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2005", } @Article{Siegbahn:2005:QCM, author = "Per E. M. Siegbahn and Alexander F. Shestakov", title = "Quantum chemical modeling of {CO} oxidation by the active site of molybdenum {CO} dehydrogenase", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "888--898", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20230", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2005", } @Article{Pullan:2005:UPB, author = "Wayne Pullan", title = "An unbiased population-based search for the geometry optimization of {Lennard-Jones} clusters: $2 \leq {N} \leq 372$", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "899--906", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2005", } @Article{Burda:2005:HPA, author = "Jaroslav V. Burda and Michal Zeizinger and Jerzy Leszczynski", title = "Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. {DFT} and ab initio computational study of thermodynamic and kinetic parameters", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "907--914", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2005", } @Article{Cho:2005:IAC, author = "Art E. Cho and Victor Guallar and Bruce J. Berne and Richard Friesner", title = "Importance of accurate charges in molecular docking: {Quantum} mechanical\slash molecular mechanical {(QM\slash MM)} approach", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "915--931", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2005", } @Article{Haiduke:2005:ARU, author = "Roberto L. A. Haiduke and Luiz G. M. de Macedo and Alb{\'e}rico B. F. da Silva", title = "An accurate relativistic universal {Gaussian} basis set for hydrogen through {Nobelium} without variational prolapse and to be used with both uniform sphere and {Gaussian} nucleus models", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "932--940", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2005", } @Article{Horenko:2005:AAN, author = "Illia Horenko and S{\"o}nke Lorenz and Christof Sch{\"u}tte and Wilhelm Huisinga", title = "Adaptive approach for nonlinear sensitivity analysis of reaction kinetics", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "941--948", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2005", } @Article{Hofer:2005:SBE, author = "Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Structure-breaking effects of solvated {Rb(I)} in dilute aqueous solution --- an ab initio {QM\slash MM MD} approach", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "949--956", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2005", } @Article{Banerjee:2005:ECA, author = "Sanjay Banerjee and John A. {Board Jr.}", title = "Efficient charge assignment and back interpolation in multigrid methods for molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "26", number = "9", pages = "957--967", day = "15", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2005", } @Article{Yang:2005:TSE, author = "Li Yang and Ji-Kang Feng and Ai-Min Ren", title = "Theoretical studies on the electronic and optical properties of two new alternating fluorene\slash carbazole copolymers", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "969--979", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 May 2005", } @Article{Zhan:2005:FPS, author = "Chang-Guo Zhan and Shi-Xian Deng and Jaime G. Skiba and Beth A. Hayes and Sarah M. Tschampel and George C. Shields and Donald W. Landry", title = "First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "980--986", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20241", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 May 2005", } @Article{Inaba:2005:AED, author = "Toru Inaba and Saisei Tahara and Nobutaka Nisikawa and Hiroshi Kashiwagi and Fumitoshi Sato", title = "All-electron density functional calculation on insulin with quasi-canonical localized orbitals", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "987--993", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20239", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 May 2005", } @Article{Xue:2005:DSM, author = "Ying Xue and Chan Kyung Kim and Yong Guo and Dai Qian Xie and Guo Sen Yan", title = "{DFT} study and {Monte Carlo} simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "994--1005", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20243", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2005", } @Article{DeJong:2005:OAE, author = "G. Theodoor {De Jong} and Daan P. Geerke and Axel Diefenbach and Miquel Sol{\`a} and F. Matthias Bickelhaupt", title = "Oxidative addition of the ethane {C C} bond to {Pd}. {An} ab initio benchmark and {DFT} validation study", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1006--1020", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2005", } @Article{Crocker:2005:MAP, author = "Michael S. Crocker and Scott S. Hampton and Thierry Matthey and Jes{\'u}s A. Izaguirre", title = "{{\sc MDSimAid}}: Automatic parameter optimization in fast electrostatic algorithms", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1021--1031", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20240", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2005", } @Article{Huang:2005:IHM, author = "Hsien-Da Huang and Tzong-Yi Lee and Shih-Wei Tzeng and Li-Cheng Wu and Jorng-Tzong Horng and Ann-Ping Tsou and Kuan-Tsae Huang", title = "Incorporating hidden {Markov} models for identifying protein kinase-specific phosphorylation sites", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1032--1041", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2005", } @Article{Borini:2005:CFC, author = "Stefano Borini and Daniel Maynau and Stefano Evangelisti", title = "A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1042--1051", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2005", } @Article{Piquemal:2005:CSD, author = "Jean-Philip Piquemal and Antonio Marquez and Olivier Parisel and Claude Giessner-Prettre", title = "A {CSOV} study of the difference between {HF} and {DFT} intermolecular interaction energy values: the importance of the charge transfer contribution", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1052--1062", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20242", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2005", } @Article{Parsons:2005:PCT, author = "Jerod Parsons and J. Bradley Holmes and J. Maurice Rojas and Jerry Tsai and Charlie E. M. Strauss", title = "Practical conversion from torsion space to {Cartesian} space for in silico protein synthesis", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1063--1068", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20237", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2005", } @Article{Lloyd:2005:SIE, author = "Lesley D. Lloyd and Roy L. Johnston and Said Salhi", title = "Strategies for increasing the efficiency of a genetic algorithm for the structural optimization of nanoalloy clusters", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1069--1078", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20247", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2005", } @Article{Zarzycki:2005:RSH, author = "Piotr Zarzycki and Pawe{\l} Szabelski and Robert Charmas", title = "Role of the surface heterogeneity in adsorption of hydrogen ions on metal oxides: {Theory} and simulations", journal = j-J-COMPUT-CHEM, volume = "26", number = "10", pages = "1079--1088", day = "30", month = jul, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20249", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2005", } @Article{Ruvinsky:2005:NFS, author = "A. M. Ruvinsky and A. V. Kozintsev", title = "New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1089--1095", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20246", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2005", } @Article{Benzi:2005:BCF, author = "Caterina Benzi and Maurizio Cossi and Roberto Improta and Vincenzo Barone", title = "Building cavities in a fluid of spherical or rod-like particles: a contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1096--1105", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20248", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2005", } @Article{Schuurman:2005:ILQ, author = "Michael S. Schuurman and Wesley D. Allen and Henry F. {Schaefer III}", title = "The ab initio limit quartic force field of {BH$_3$}", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1106--1112", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20238", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2005", } @Article{Gresh:2005:RZI, author = "Nohad Gresh and Jean-Philip Piquemal and Morris Krauss", title = "Representation of {Zn(II)} complexes in polarizable molecular mechanics. {Further} refinements of the electrostatic and short-range contributions. {Comparisons} with parallel ab initio computations", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1113--1130", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20244", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2005", } @Article{Antony:2005:CTC, author = "Jens Antony and Jean-Philip Piquemal and Nohad Gresh", title = "Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-$\beta$-lactamase by polarizable molecular mechanics. {Validation} on model binding sites by quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1131--1147", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20245", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jun 2005", } @Article{Hofinger:2005:SPB, author = "Siegfried H{\"o}finger", title = "Solving the {Poisson--Boltzmann} equation with the specialized computer chip {MD-GRAPE-2}", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1148--1154", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20250", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2005", } @Article{Perczel:2005:SSP, author = "Andr{\'a}s Perczel and Zolt{\'a}n G{\'a}sp{\'a}ri and Imre G. Csizmadia", title = "Structure and stability of $\beta$-pleated sheets", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1155--1168", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20255", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2005", } @Article{Koskowski:2005:TPF, author = "Florian Koskowski and Bernd Hartke", title = "Towards protein folding with evolutionary techniques", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1169--1179", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20254", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2005", } @Article{Launay:2005:TSS, author = "Maxence Launay and Richard Dronskowski", title = "A theoretical study on the structures and energetics of hypothetical {TiM(NCN)$_3$} compounds of the $3 d$ transition metals", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1180--1188", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20253", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2005", } @Article{Li:2005:SFS, author = "Hongzhi Li and Yaoqi Zhou", title = "{SCUD}: {Fast} structure clustering of decoys using reference state to remove overall rotation", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1189--1192", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20251", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2005", } @Article{Rudolph:2005:AECc, author = "Manfred Rudolph", title = "Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. {Part 3}. {Application} to electrochemical systems comprising second-order chemical reactions", journal = j-J-COMPUT-CHEM, volume = "26", number = "11", pages = "1193--1204", month = aug, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20256", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2005", } @Article{Ponec:2005:EPC, author = "Robert Ponec and Joaquin Chaves", title = "Electron pairing and chemical bonds. {Electron} fluctuation and pair localization in {ELF} domains", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1205--1213", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20257", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2005", } @Article{Cao:2005:CAS, author = "Zexing Cao and Qianer Zhang", title = "Computational analyses of singlet--singlet and singlet--triplet transitions in mononuclear gold-capped carbon-rich conjugated complexes", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1214--1221", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20258", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2005", } @Article{Huang:2005:AFF, author = "Po-Ssu Huang and John J. Love and Stephen L. Mayo", title = "Adaptation of a fast {Fourier} transform-based docking algorithm for protein design", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1222--1232", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20252", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2005", } @Article{Nguyen:2005:CEI, author = "Thanh Ha Nguyen and David E. Hibbs and Si{\^a}n T. Howard", title = "Conformations, energies, and intramolecular hydrogen bonds in dicarboxylic acids: {Implications} for the design of synthetic dicarboxylic acid receptors", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1233--1241", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20259", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2005", } @Article{Gotz:2005:OAB, author = "Andreas W. G{\"o}tz and Christian Kollmar and Bernd A. Hess", title = "Optimization of auxiliary basis sets for the {LEDO} expansion and a projection technique for {LEDO--DFT}", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1242--1253", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20260", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2005", } @Article{Junquera-Hernandez:2005:MAS, author = "J. M. Junquera-Hern{\'a}ndez and J. Pitarch-Ruiz and J. S{\'a}nchez-Mar{\'\i}n and S. Evangelisti and D. Maynau", title = "Multistate active spaces from local {CAS-SCF} molecular orbitals: the photodissociation of {HFCO} as an example", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1254--1262", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20262", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2005", } @Article{Ju:2005:SEH, author = "Xue-Hai Ju and Xin Wang and Feng-Li Bei", title = "Substituent effects on heats of formation, group interactions, and detonation properties of polyazidocubanes", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1263--1269", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20263", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2005", } @Article{Freindorf:2005:LJP, author = "Marek Freindorf and Yihan Shao and Thomas R. Furlani and Jing Kong", title = "{Lennard-Jones} parameters for the combined {QM\slash MM} method using the {B3LYP\slash 6-31G*\slash AMBER} potential", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1270--1278", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20264", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2005", } @Article{Wang:2005:PCS, author = "Zhigang Wang and Keyan Lian and Shoufu Pan and Xianhong Fan", title = "A path from {I$_h$} to {C$_1$} symmetry for {C$_{20}$} cage molecule", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1279--1283", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20268", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2005", } @Article{DelCarmenMichelini:2005:ETA, author = "Maria {Del Carmen Michelini} and Nino Russo and Mohammad Esma{\"\i}l Alikhani and Bernard Silvi", title = "Energetic and topological analyses of the oxidation reaction between {Mo$_n$} ($n = 1, 2$) and {N$_2$O}", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1284--1293", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20269", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2005", } @Article{Bartels:2005:AFE, author = "Christian Bartels and Armin Widmer and Claus Ehrhardt", title = "Absolute free energies of binding of peptide analogs to the {HIV-1} protease from molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "26", number = "12", pages = "1294--1305", month = sep, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20270", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2005", } @Article{Hudaky:2005:TDD, author = "P{\'e}ter Hud{\'a}ky and Andr{\'a}s Perczel", title = "Toward direct determination of conformations of protein building units from multidimensional {NMR} experiments {VI}. {Chemical} shift analysis of his to gain {$3$D} structure and protonation state information", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1307--1317", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20266", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2005", } @Article{Shaw:2005:FSM, author = "David E. Shaw", title = "A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1318--1328", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20267", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Anonymous:2005:DSF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jul 2005", } @Article{Intharathep:2005:SDH, author = "Pathumwadee Intharathep and Anan Tongraar and Kritsana Sagarik", title = "Structure and dynamics of hydrated {NH}: an ab initio {QM\slash MM} molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1329--1338", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20265", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2005", } @Article{Yao:2005:CGR, author = "Yu-Hua Yao and Xu-Ying Nan and Tian-Ming Wang", title = "A class of {$2$D} graphical representations of {RNA} secondary structures and the analysis of similarity based on them", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1339--1346", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20271", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2005", } @Article{Villar:2005:ALP, author = "R. Villar and M. J. Gil and J. I. Garc{\'\i}a and V. Mart{\'\i}nez-Merino", title = "Are {AM1} ligand-protein binding enthalpies good enough for use in the rational design of new drugs?", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1347--1358", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20276", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2005", } @Article{Schwarzl:2005:NCS, author = "Sonja M. Schwarzl and Danzhi Huang and Jeremy C. Smith and Stefan Fischer", title = "Nonuniform charge scaling {(NUCS)}: a practical approximation of solvent electrostatic screening in proteins", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1359--1371", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20274", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2005", } @Article{Kusama:2005:TSQ, author = "Hitoshi Kusama and Hideki Sugihara", title = "Theoretical study of {quinolines--I$_2$} intermolecular interaction and implications on dye-sensitized solar cell performance", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1372--1382", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20278", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2005", } @Article{Cournia:2005:MMF, author = "Zoe Cournia and Jeremy C. Smith and G. Matthias Ullmann", title = "A molecular mechanics force field for biologically important sterols", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1383--1399", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20277", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2005", } @Article{Lins:2005:NGF, author = "Roberto D. Lins and Philippe H. H{\"u}nenberger", title = "A new {GROMOS} force field for hexopyranose-based carbohydrates", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1400--1412", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20275", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jul 2005", } @Article{Lin:2005:DGO, author = "Youdong Lin and Mark A. Stadtherr", title = "Deterministic global optimization of molecular structures using interval analysis", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1413--1420", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20285", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2005", } @Article{Zhang:2005:DLD, author = "Hui Zhang and Jia-Yan Wu and Ze-Sheng Li and Jing-Yao Liu and Li Sheng and Chia-Chung Sun", title = "Dual-level direct dynamics studies on the reaction {Cl + CHBr$_2$Cl}", journal = j-J-COMPUT-CHEM, volume = "26", number = "13", pages = "1421--1426", month = oct, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20283", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2005", } @Article{Polo:2005:JSB, author = "Victor Polo and Juan Andr{\'e}s", title = "A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the {Cope} rearrangement of 1,5-hexadiene and its cyano derivatives", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1427--1437", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20272", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2005", } @Article{Katzer:2005:ITT, author = "Gernot Katzer and Alexander F. Sax", title = "Identification and thermodynamic treatment of several types of large-amplitude motions", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1438--1451", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20280", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2005", } @Article{Macias:2005:CII, author = "Alba T. Macias and Alexander D. {MacKerell Jr.}", title = "{CH\slash $\pi$} interactions involving aromatic amino acids: {Refinement} of the {CHARMM} tryptophan force field", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1452--1463", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20281", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Aug 2005", } @Article{Labello:2005:AEC, author = "Nicholas P. Labello and Antonio M. Ferreira and Henry A. Kurtz", title = "An augmented effective core potential basis set for the calculation of molecular polarizabilities", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1464--1471", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20282", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Aug 2005", } @Article{Nanias:2005:PSP, author = "Marian Nanias and Maurizio Chinchio and Stanis{\l}aw O{\l}dziej and Cezary Czaplewski and Harold A. Scheraga", title = "Protein structure prediction with the {UNRES} force-field using {Replica-Exchange Monte Carlo-with-Minimization}; {Comparison} with {MCM}, {CSA}, and {CFMC}", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1472--1486", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20286", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Aug 2005", } @Article{Xie:2005:EEG, author = "Daiqian Xie and Jun Zeng", title = "Electronic excitations of green fluorescent proteins: {Protonation} states of chromophore model compound in solutions", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1487--1496", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20273", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2005", } @Article{Bento:2005:IDB, author = "A. Patr{\'\i}cia Bento and Miquel Sol{\`a} and F. Matthias Bickelhaupt", title = "Ab initio and {DFT} benchmark study for nucleophilic substitution at carbon {(S$_N$2@C)} and silicon {(S$_N$2@Si)}", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1497--1504", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20261", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2005", } @Article{Holthausen:2005:BAD, author = "Max C. Holthausen", title = "Benchmarking approximate density functional theory. {I}. $s/d$ excitation energies in $3 d$ transition metal cations", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1505--1518", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20279", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2005", } @Article{Liao:2005:GAA, author = "Bo Liao and Kequan Ding", title = "Graphical approach to analyzing {DNA} sequences", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1519--1523", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20287", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2005", } @Article{Freire:2005:MLC, author = "Ricardo O. Freire and Gerd B. Rocha and Alfredo M. Simas", title = "Modeling lanthanide complexes: {Sparkle\slash AM1} parameters for ytterbium {(III)}", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1524--1528", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20288", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2005", } @Article{Price:2005:DCB, author = "Daniel J. Price and Charles L. {Brooks III}", title = "Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with {OPLS-AA}", journal = j-J-COMPUT-CHEM, volume = "26", number = "14", pages = "1529--1541", day = "15", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20284", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2005", } @Article{Wu:2005:TSN, author = "Hui-Yin Wu and Ajay Chaudhari and Shyi-Long Lee", title = "Theoretical studies on nonlinear optical properties of formaldehyde oligomers by ab initio and density functional theory methods", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1543--1564", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20294", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Sep 2005", } @Article{Chen:2005:ATA, author = "Jianhan Chen and Wonpil Im and Charles L. {Brooks III}", title = "Application of torsion angle molecular dynamics for efficient sampling of protein conformations", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1565--1578", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20293", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Sep 2005", } @Article{Tafipolsky:2005:CRP, author = "M. Tafipolsky and R. Schmid", title = "Calculation of rotational partition functions by an efficient {Monte Carlo} importance sampling technique", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1579--1591", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20298", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Sep 2005", } @Article{Rungnim:2005:DFS, author = "Chompoonut Rungnim and Vithaya Ruangpornvisuti", title = "A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: a water-addition effect", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1592--1599", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20295", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2005", } @Article{Choe:2005:EAC, author = "Yoong-Kee Choe and Shigeru Nagase", title = "Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent {iron(IV)} oxo-porphyrins {(Compound I)}: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1600--1611", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2005", } @Article{Park:2005:NSM, author = "Sanghyun Park and Randall J. Radmer and Teri E. Klein and Vijay S. Pande", title = "A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen-like peptides", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1612--1616", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2005", } @Article{Jha:2005:FFV, author = "Shantenu Jha and Peter V. Coveney and Charles A. Laughton", title = "Force field validation for nucleic acid simulations: {Comparing} energies and dynamics of a {DNA} dodecamer", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1617--1627", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20300", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2005", } @Article{Rubensson:2005:SSM, author = "Emanuel H. Rubensson and Pawe{\l} Sa{\l}ek", title = "Systematic sparse matrix error control for linear scaling electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1628--1637", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2005", } @Article{Oakley:2005:LMP, author = "Mark T. Oakley and Jonathan M. Garibaldi and Jonathan D. Hirst", title = "Lattice models of peptide aggregation: {Evaluation} of conformational search algorithms", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1638--1646", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2005", } @Article{Johnston:2005:FBD, author = "Michael A. Johnston and Ignacio Fdez. Galv{\'a}n and Jordi Vill{\`a}-Freixa", title = "Framework-based design of a new all-purpose molecular simulation application: the {Adun} simulator", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1647--1659", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2005", } @Article{Kneller:2005:CUQ, author = "G. R. Kneller", title = "Comment on {``Using quaternions to calculate RMSD'' [J. Comp. Chem. {\bf 25}, 1849 (2004)]}", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1660--1662", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20296", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Coutsias:2004:UQC} and reply \cite{Coutsias:2005:RSL}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2005", } @Article{Coutsias:2005:RSL, author = "Evangelos A. Coutsias and Chaok Seok and Ken A. Dill", title = "Rotational superposition and least squares: the {SVD} and quaternions approaches yield identical results. {Reply} to the preceding comment by {G. Kneller}", journal = j-J-COMPUT-CHEM, volume = "26", number = "15", pages = "1663--1665", day = "30", month = nov, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Coutsias:2004:UQC,Kneller:2005:CUQ}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2005", } @Article{Brooks:2005:E, author = "Charles L. {Brooks III}", title = "Editorial", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1667--1667", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2005", } @Article{Case:2005:ABS, author = "David A. Case and Thomas E. {Cheatham III} and Tom Darden and Holger Gohlke and Ray Luo and Kenneth M. {Merz Jr.} and Alexey Onufriev and Carlos Simmerling and Bing Wang and Robert J. Woods", title = "The {AMBER} biomolecular simulation programs", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1668--1688", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20290", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2005", } @Article{Jorgensen:2005:MMO, author = "William L. Jorgensen and Julian Tirado-Rives", title = "Molecular modeling of organic and biomolecular systems using {BOSS} and {MCPRO}", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1689--1700", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20297", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2005", } @Article{VanDerSpoel:2005:GFF, author = "David {Van Der Spoel} and Erik Lindahl and Berk Hess and Gerrit Groenhof and Alan E. Mark and Herman J. C. Berendsen", title = "{GROMACS}: {Fast}, flexible, and free", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1701--1718", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "GROMACS (Groningen MAchine for Chemical Simulation)", onlinedate = "6 Oct 2005", } @Article{Christen:2005:GSB, author = "Markus Christen and Philippe H. H{\"u}nenberger and Dirk Bakowies and Riccardo Baron and Roland B{\"u}rgi and Daan P. Geerke and Tim N. Heinz and Mika A. Kastenholz and Vincent Kr{\"a}utler and Chris Oostenbrink and Christine Peter and Daniel Trzesniak and Wilfred F. van Gunsteren", title = "The {GROMOS} software for biomolecular simulation: {GROMOS05}", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1719--1751", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2005", } @Article{Banks:2005:IMP, author = "Jay L. Banks and Hege S. Beard and Yixiang Cao and Art E. Cho and Wolfgang Damm and Ramy Farid and Anthony K. Felts and Thomas A. Halgren and Daniel T. Mainz and Jon R. Maple and Robert Murphy and Dean M. Philipp and Matthew P. Repasky and Linda Y. Zhang and Bruce J. Berne and Richard A. Friesner and Emilio Gallicchio and Ronald M. Levy", title = "Integrated {Modeling Program}, {Applied Chemical Theory (IMPACT)}", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1752--1780", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20292", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2005", } @Article{Phillips:2005:SMD, author = "James C. Phillips and Rosemary Braun and Wei Wang and James Gumbart and Emad Tajkhorshid and Elizabeth Villa and Christophe Chipot and Robert D. Skeel and Laxmikant Kal{\'e} and Klaus Schulten", title = "Scalable molecular dynamics with {NAMD}", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1781--1802", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20289", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2005", } @Article{Anonymous:2005:EDS, author = "Anonymous", title = "Erratum: {David E. Shaw. ``A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions'', Journal of Computational Chemistry (2005) {\bf 26} (13) 1318--1328}", journal = j-J-COMPUT-CHEM, volume = "26", number = "16", pages = "1803--1803", month = dec, year = "2005", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20331", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Shaw:2005:FSM}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2005", } @Article{Yang:2006:SPC, author = "Zhong-Zhi Yang and Qiang Zhang", title = "Study of peptide conformation in terms of the {ABEEM\slash MM} method", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "1--10", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2005", } @Article{Eckert:2006:APB, author = "Frank Eckert and Andreas Klamt", title = "Accurate prediction of basicity in aqueous solution with {COSMO-RS}", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "11--19", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2005", } @Article{Beke:2006:TRD, author = "Tam{\'a}s Beke and Csaba Somlai and Andr{\'a}s Perczel", title = "Toward a rational design of $\beta$-peptide structures", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "20--38", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20299", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Oct 2005", } @Article{Ma:2006:MCI, author = "Jing Ma and Shuhua Li and Wei Li", title = "A multireference configuration interaction method based on the separated electron pair wave functions", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "39--47", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2005", } @Article{Watanabe:2006:RGB, author = "Yoshihiro Watanabe and Hiroshi Tatewaki and Toshikatsu Koga and Osamu Matsuoka", title = "Relativistic {Gaussian} basis sets for molecular calculations: {Fully} optimized single-family exponent basis sets for {H Hg}", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "48--52", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2005", } @Article{Ueno-Noto:2006:RTS, author = "Kaori Ueno-Noto and Miki Hara-Yokoyama and Keiko Takano", title = "Recognition of tandem sialic acid residues by {CD38}: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "53--60", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2005", } @Article{Haiduke:2006:ARAa, author = "Roberto L. A. Haiduke and Alb{\'e}rico B. F. da Silva", title = "Accurate relativistic adapted {Gaussian} basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and {Gaussian} nucleus models", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "61--71", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20321", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2005", } @Article{Yu:2006:WRD, author = "Zhiyun Yu and Matthew P. Jacobson and Richard A. Friesner", title = "What role do surfaces play in {GB} models? {A} new-generation of surface-generalized {Born} model based on a novel {Gaussian} surface for biomolecules", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "72--89", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2005", } @Article{Kurtulus:2006:ESC, author = "Yasemin Kurtulus and Michael Gille{\ss}en and Richard Dronskowski", title = "Electronic structure, chemical bonding, and finite-temperature magnetic properties of full {Heusler} alloys", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "90--102", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2005", } @Article{Gregersen:2006:CSI, author = "Brent A. Gregersen and Darrin M. York", title = "A charge-scaling implementation of the variational electrostatic projection method", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "103--115", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2005", } @Article{Lopez:2006:CVE, author = "Carlos Silva L{\'o}pez and Olalla Nieto Faza and Susana L{\'o}pez Est{\'e}vez and Angel R. de Lera", title = "Computation of vertical excitation energies of retinal and analogs: {Scope} and limitations", journal = j-J-COMPUT-CHEM, volume = "27", number = "1", pages = "116--123", day = "15", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2005", } @Article{Ma:2006:LBK, author = "Hairong Ma and Martin Gruebele", title = "Low barrier kinetics: {Dependence} on observables and free energy surface", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "125--134", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2005", } @Article{vanWullen:2006:NIC, author = "Christoph van W{\"u}llen", title = "Numerical instabilities in the computation of pseudopotential matrix elements", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "135--141", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20325", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2005", } @Article{Gourlaouen:2006:RGM, author = "Christophe Gourlaouen and Jean-Philip Piquemal and Trond Saue and Olivier Parisel", title = "Revisiting the geometry of $nd^{10} (n + 1)s^0$ {[M(H$_2$O)]$^{p+}$} complexes using four-component relativistic {DFT} calculations and scalar relativistic correlated {CSOV} energy decompositions {(M$^{p+}$ = Cu$^+$, Zn$^{2+}$, Ag$^+$, Cd$^{2+}$, Au$^+$, Hg$^{2+}$)}", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "142--156", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20329", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Nov 2005", } @Article{Milet:2006:RNS, author = "Anne Milet and Yves Gimbert and Andrew E. Greene", title = "Reaction of nitrones with silyl ketene acetals: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "157--162", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20322", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Nov 2005", } @Article{Falzon:2006:PSC, author = "Chantal T. Falzon and Delano P. Chong and Feng Wang", title = "Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "163--173", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20330", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Nov 2005", } @Article{Rivalta:2006:MAC, author = "Ivan Rivalta and Nino Russo and Emilia Sicilia", title = "Methane activation by chromium oxide cations in the gas phase: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "174--187", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20335", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2005", } @Article{Suvire:2006:DFC, author = "Fernando D. Suvire and Luis N. Santagata and Jos{\'e} A. Bombasaro and Ricardo D. Enriz", title = "Dynamics of flexible cycloalkanes. {Ab} initio and {DFT} study of the conformational energy hypersurface of cyclononane", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "188--202", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20328", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2005", } @Article{Hu:2006:MCS, author = "Jie Hu and Ao Ma and Aaron R. Dinner", title = "{Monte Carlo} simulations of biomolecules: the {MC} module in {CHARMM}", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "203--216", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20327", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2005", } @Article{Alves-Santos:2006:ASD, author = "Marcelo Alves-Santos and Liliana Y. A. D{\'a}vila and Helena M. Petrilli and Rodrigo B. Capaz and Mar{\'\i}lia J. Caldas", title = "Application of standard {DFT} theory for nonbonded interactions in soft matter: {Prototype} study of poly-para-phenylene", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "217--227", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20326", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2005", } @Article{Lim:2006:TST, author = "Chultack Lim and Hee Soon Lee and Young-Woo Kwak and Cheol Ho Choi", title = "A theoretical study of thermal [1,3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: {Concerted} vs. stepwise mechanisms", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "228--237", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20324", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2005", } @Article{Alonso:2006:PMM, author = "Jos{\'e} Luis Alonso and Pablo Echenique", title = "A physically meaningful method for the comparison of potential energy functions", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "238--252", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2005", } @Article{Rabone:2006:IPM, author = "J. A. L. Rabone and N. H. {De Leeuw}", title = "Interatomic potential models for natural apatite crystals: {Incorporating} strontium and the lanthanides", journal = j-J-COMPUT-CHEM, volume = "27", number = "2", pages = "253--266", day = "30", month = jan, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20323", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2005", } @Article{Wu:2006:ESM, author = "Zhijian Wu", title = "Electronic structures of $3 d$-metal mononitrides", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "267--276", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2005", } @Article{Ekanayake:2006:ABD, author = "Kaushalya S. Ekanayake and Pierre R. Lebreton", title = "Activation barriers for {DNA} alkylation by carcinogenic methane diazonium ions", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "277--286", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20334", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2005", } @Article{Bil:2006:HRH, author = "Andrzej Bil and Zdzis{\l}aw Latajka", title = "The hydroperoxy radical as a hydrogen bond acceptor. {HOO HCl} complexes --- ab initio study", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "287--295", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20333", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2005", } @Article{Tokmachev:2006:EGF, author = "A. M. Tokmachev and R. Dronskowski", title = "Electron group functions for the analysis of the electronic structures of molecules", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "296--308", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20336", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2005", } @Article{Sklenar:2006:UIC, author = "Heinz Sklenar and Daniel W{\"u}stner and Remo Rohs", title = "Using internal and collective variables in {Monte Carlo} simulations of nucleic acid structures: {Chain} breakage\slash closure algorithm and associated {Jacobians}", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "309--315", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20345", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2005", } @Article{Wassenaar:2006:EBS, author = "Tsjerk A. Wassenaar and Alan E. Mark", title = "The effect of box shape on the dynamic properties of proteins simulated under periodic boundary conditions", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "316--325", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2005", } @Article{Fossgaard:2006:SSM, author = "Eirik Fossg{\aa}rd and Kenneth Ruud", title = "Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "326--333", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2005", } @Article{Bharatam:2006:TSE, author = "Prasad V. Bharatam and Pansy Iqbal", title = "Theoretical studies on electron delocalization in diaminoguanidine", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "334--343", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2005", } @Article{Cuesta:2006:SMN, author = "Inmaculada Garc{\'\i}a Cuesta and Alfredo M. J. S{\'a}nchez {De Mer{\'a}s} and Paolo Lazzeretti", title = "Structure, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. {IV}. {Dihydrophospholophosphole} isomers", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "344--351", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20349", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2005", } @Article{Dudley:2006:PCP, author = "Timothy J. Dudley and Ryan M. Olson and Michael W. Schmidt and Mark S. Gordon", title = "Parallel coupled perturbed {CASSCF} equations and analytic {CASSCF} second derivatives", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "352--362", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2005", } @Article{Wang:2006:GRM, author = "Jian Wang and Yi-Hong Ding and Gong-Bing Wu and Chia-Chung Sun", title = "Gaseous reaction mechanism of {C$_2$F} radical with water", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "363--367", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2005", } @Article{Fu:2006:CMT, author = "Ke-Xiang Fu and Quan Zhu and Xiang-Yuan Li and Zhen Gong and Jian-Yi Ma and Rong-Xing He", title = "Continuous medium theory for nonequilibrium solvation: {IV}. {Solvent} reorganization energy of electron transfer based on conductor-like screening model", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "368--374", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2005", } @Article{Hom:2006:SAF, author = "Geoffrey K. Hom and Stephen L. Mayo", title = "A search algorithm for fixed-composition protein design", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "375--378", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20346", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2005", } @Article{Okumura:2006:MME, author = "Hisashi Okumura and Yuko Okamoto", title = "Multibaric--multithermal ensemble molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "379--395", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20351", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2005", } @Article{Varekova:2006:OPI, author = "R. Svobodov{\'a} Va{\v{r}}ekov{\'a} and J. Ko{\v{c}}a", title = "Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method", journal = j-J-COMPUT-CHEM, volume = "27", number = "3", pages = "396--405", month = feb, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2005", } @Article{Ishimura:2006:NPA, author = "Kazuya Ishimura and Peter Pulay and Shigeru Nagase", title = "A new parallel algorithm of {MP2} energy calculations", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "407--413", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2006", } @Article{Rapallo:2006:AUS, author = "Arnaldo Rapallo", title = "An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "414--425", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20342", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2006", } @Article{Nakashima:2006:RBF, author = "Hiroyuki Nakashima and Jun-Ya Hasegawa and Hiroshi Nakatsuji", title = "On the reversible {O$_2$} binding of the {Fe--porphyrin} complex", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "426--433", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2006", } @Article{Manninen:2006:SGB, author = "Pekka Manninen and Juha Vaara", title = "Systematic {Gaussian} basis-set limit using completeness-optimized primitive sets. {A} case for magnetic properties", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "434--445", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20358", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2006", } @Article{Merzel:2006:NFF, author = "Franci Merzel and Milan Hodo{\v{s}}{\v{c}}ek and Du{\v{s}}anka Jane{\v{z}}i{\v{c}} and Alain Sanson", title = "New force field for calcium binding sites in annexin--membrane complexes", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "446--452", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2006", } @Article{Yoshida:2006:NMD, author = "Norio Yoshida and Fumio Hirata", title = "A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "453--462", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20356", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2006", } @Article{Sekiya:2006:RCB, author = "Masahiro Sekiya and Takeshi Noro and Eisaku Miyoshi and You Osanai and Toshikatsu Koga", title = "Relativistic correlating basis sets for lanthanide atoms from {Ce} to {Lu}", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "463--470", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20357", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2006", } @Article{Nakamura:2006:TPA, author = "Hideaki Nakamura and Masaru Aniya", title = "Thermodynamic properties of {Ag$_2$OB$_2$O$_3$} glasses by a modified scale-transformed energy space sampling {Monte Carlo} method", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "471--477", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20355", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2006", } @Article{Xiao:2006:UPA, author = "Xuan Xiao and Shi-Huang Shao and Zheng-De Huang and Kuo-Chen Chou", title = "Using pseudo amino acid composition to predict protein structural classes: {Approached} with complexity measure factor", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "478--482", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20354", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jan 2006", } @Article{Geudtner:2006:PDC, author = "Gerald Geudtner and Florian Janetzko and Andreas M. K{\"o}ster and Alberto Vela and Patrizia Calaminici", title = "Parallelization of the {deMon2k} code", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "483--490", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20361", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2006", } @Article{Waller:2006:HDF, author = "Mark P. Waller and Arturo Robertazzi and James A. Platts and David E. Hibbs and Peter A. Williams", title = "Hybrid density functional theory for $\pi$-stacking interactions: {Application} to benzenes, pyridines, and {DNA} bases", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "491--504", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20363", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2006", } @Article{Wang:2006:TSS, author = "Qiang Wang and Yi-Hong Ding and Hong-Bin Xie and Chia-Chung Sun", title = "Theoretical study on structures and stabilities of {[H,Ge,C,N]}", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "505--514", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2006", } @Article{Fornili:2006:SSL, author = "Arianna Fornili and Yohann Moreau and Maurizio Sironi and Xavier Assfeld", title = "On the suitability of strictly localized orbitals for hybrid {QM\slash MM} calculations", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "515--523", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20366", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2006", } @Article{Oliva:2006:CSL, author = "Josep M. Oliva and Luis Serrano-Andr{\'e}s", title = "A computational study of the lowest singlet and triplet states of neutral and dianionic 1,2-substituted icosahedral and octahedral $o$-carboranes", journal = j-J-COMPUT-CHEM, volume = "27", number = "4", pages = "524--535", month = mar, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20359", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jan 2006", } @Article{Liu:2006:MCH, author = "Min Hsien Liu and Cheng Chen", title = "Modified calculations of hydrocarbon thermodynamic properties", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "537--544", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20353", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2006", } @Article{Xie:2006:YRM, author = "Hong-Bin Xie and Yi-Hong Ding and Chia-Chung Sun", title = "Ylidic radical--molecule reactions", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "545--551", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2006", } @Article{Basilevsky:2006:CHF, author = "Mikhail V. Basilevsky and Igor V. Leontyev and Sofia V. Luschekina and Olga A. Kondakova and Vladimir B. Sulimov", title = "Computation of hydration free energies of organic solutes with an implicit water model", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "552--570", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20332", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2006", } @Article{Bohm:2006:CEF, author = "Stanislav B{\"o}hm and Otto Exner", title = "Are calculated enthalpies of formation sometimes more reliable than experimental? {A} test on alkyl substituted benzoic acids", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "571--577", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20368", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2006", } @Article{Yang:2006:MSC, author = "Li-Ming Yang and Yi-Hong Ding and Qiang Wang and Chia-Chung Sun", title = "Monosilicon-substituted cyanoacetylene: a computational study", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "578--595", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20365", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2006", } @Article{Alcoba:2006:OLC, author = "Diego R. Alcoba and Luis Lain and Alicia Torre and Roberto C. Bochicchio", title = "An orbital localization criterion based on the theory of ``fuzzy'' atoms", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "596--608", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20373", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2006", } @Article{Fiorentino:2006:SVD, author = "Anna Fiorentino and Deepangi Pandit and Kathleen M. Gilbert and Milind Misra and Rose Dios and Carol A. Venanzi", title = "Singular value decomposition of torsional angles of analogs of the dopamine reuptake inhibitor {GBR} 12909", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "609--620", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20371", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2006", } @Article{Gianese:2006:CPI, author = "Giulio Gianese and Stefano Pascarella", title = "A consensus procedure improving solvent accessibility prediction", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "621--626", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20370", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2006", } @Article{Cassam-Chenai:2006:VMF, author = "P. Cassam-Chena{\"\i} and J. Li{\'e}vin", title = "The {VMFCI} method: a flexible tool for solving the molecular vibration problem", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "627--640", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20374", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2006", } @Article{Xie:2006:RRC, author = "Hong-Bin Xie and Yi-Hong Ding and Chia-Chung Sun", title = "Radical reaction {C$_3$H + NO}: a mechanistic study", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "641--660", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20367", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2006", } @Article{Zhang:2006:TMS, author = "Jia-Xu Zhang and Ze-Sheng Li and Jing-Yao Liu and Chia-Chung Sun", title = "Theoretical mechanistic study on the radical-molecule reaction of {CHCl$_2$ \slash CCl$_3$} with {NO$_2$}", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "661--671", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20380", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Feb 2006", } @Article{Hugosson:2006:CTS, author = "H{\aa}kan W. Hugosson and Alessandro Laio and Patrick Maurer and Ursula Rothlisberger", title = "A comparative theoretical study of dipeptide solvation in water", journal = j-J-COMPUT-CHEM, volume = "27", number = "5", pages = "672--684", day = "15", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20360", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2006", } @Article{Du:2006:HML, author = "Qi-Shi Du and Da-Peng Li and Wen-Zhang He and Kuo-Chen Chou", title = "Heuristic molecular lipophilicity potential {(HMLP)}: {Lipophilicity} and hydrophilicity of amino acid side chains", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "685--692", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20369", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2006", } @Article{Vemparala:2006:ICI, author = "Satyavani Vemparala and Ivaylo Ivanov and Vojislava Pophristic and Katrin Spiegel and Michael L. Klein", title = "Ab initio calculations of intramolecular parameters for a class of arylamide polymers", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "693--700", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20382", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2006", } @Article{Seno:2006:ATS, author = "Yasunobu Seno", title = "Allostery of the two-state model of hemoglobin studied by {ECEPP} energy minimization", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "701--710", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20385", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2006", } @Article{Shi:2006:DEP, author = "Chunsheng Shi and Masahiko Morinaga", title = "Doping effects on proton incorporation and conduction in {SrZrO$_3$}", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "711--718", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20381", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2006", } @Article{Chocholousova:2006:BAR, author = "Jana Chocholou{\v{s}}ov{\'a} and Michael Feig", title = "Balancing an accurate representation of the molecular surface in generalized {Born} formalisms with integrator stability in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "719--729", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20387", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2006", } @Article{Chien:2006:SSS, author = "Siu-Hung Chien and Peter M. W. Gill", title = "{SG-0}: a small standard grid for {DFT} quadrature on large systems", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "730--739", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20383", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2006", } @Article{Borowski:2006:EDC, author = "Tomasz Borowski and Ewa Broclawik and Christopher J. Schofield and Per E. M. Siegbahn", title = "Epimerization and desaturation by carbapenem synthase {(CarC)}. {A} hybrid {DFT} study", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "740--748", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20384", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2006", } @Article{Yu:2006:TSS, author = "Guang-Tao Yu and Xu-Ri Huang and Yi-Hong Ding and Chia-Chung Sun and Au-Chin Tang", title = "Theoretical study on the {[Si, C, N, O]} potential energy surface", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "749--761", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20376", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2006", } @Article{Penotti:2006:OOC, author = "Fabio E. Penotti", title = "Orbital-orthogonality constraints and basis-set optimization", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "762--772", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20379", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2006", } @Article{Roy:2006:ATC, author = "Ram Kinkar Roy and V. Usha and Bhisma K. Patel and Kimihiko Hirao", title = "Acetalization and thioacetalization of cabonyl compounds: a case study based on global and local electrophilicity descriptors", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "773--780", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20377", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2006", } @Article{Wang:2006:SBO, author = "Zhi-Xiang Wang and Wei Zhang and Chun Wu and Hongxing Lei and Piotr Cieplak and Yong Duan", title = "Strike a balance: {Optimization} of backbone torsion parameters of {AMBER} polarizable force field for simulations of proteins and peptides", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "781--790", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20386", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Anonymous:2006:EZX}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2006", } @Article{Pristovsek:2006:SAP, author = "Primo{\v{z}} Pristov{\v{s}}ek and Lorella Franzoni", title = "Stereospecific assignments of protein {NMR} resonances based on the tertiary structure and {$2$D\slash $3$D NOE} data", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "791--797", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20389", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2006", } @Article{Wu:2006:DDS, author = "Li-Cheng Wu and Jorng-Tzong Horng and Shir-Ly Huang and Hsien-Da Huang and Baw-Jhiune Liu", title = "Detection of discriminative sequence motifs in proteins obtained from prokaryotes grown at various temperatures", journal = j-J-COMPUT-CHEM, volume = "27", number = "6", pages = "798--808", day = "30", month = apr, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20391", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Mar 2006", } @Article{Bao:2006:TSR, author = "Peng Bao and Zhong-Heng Yu", title = "Theoretical studies on the role of $\pi$-electron delocalization in determining the conformation of {$N$}-benzylideneaniline with three types of {LMO} basis sets", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "809--824", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20390", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2006", } @Article{Moon:2006:CQC, author = "Seongho Moon and David A. Case", title = "A comparison of quantum chemical models for calculating {NMR} shielding parameters in peptides: {Mixed} basis set and {ONIOM} methods combined with a complete basis set extrapolation", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "825--836", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20388", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2006", } @Article{Fuchs:2006:NMP, author = "Jean-Fran{\c{c}}ois Fuchs and Hristo Nedev and David Poger and Michel Ferrand and Val{\'e}rie Brenner and Jean-Pierre Dognon and Serge Crouzy", title = "New model potentials for {sulfur--copper(I)} and {sulfur--mercury(II)} interactions in proteins: {From} ab initio to molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "837--856", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20392", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2006", } @Article{Zhou:2006:CSG, author = "Yu Zhou and Chris Oostenbrink and Aldo Jongejan and Wilfred F. {Van Gunsteren} and Wilfred R. Hagen and Simon W. {De Leeuw} and Jaap A. Jongejan", title = "Computational study of ground-state chiral induction in small peptides: {Comparison} of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "857--867", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20378", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2006", } @Article{Pogliani:2006:HPM, author = "Lionello Pogliani", title = "The hydrogen perturbation in molecular connectivity computations", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "868--882", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20375", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2006", } @Article{Jin:2006:RMC, author = "Lin Jin and Yi-Hong Ding and Jian Wang and Chia-Chung Sun", title = "Reaction mechanism of the {CCN} radical with nitric oxide", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "883--893", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20396", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Mar 2006", } @Article{Zhang:2006:TSM, author = "Jia-Xu Zhang and Ze-Sheng Li and Jing-Yao Liu and Chia-Chung Sun", title = "Theoretical study on the mechanism of the {CH$_2$F + NO$_2$} reaction", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "894--905", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20397", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2006", } @Article{Ohno:2006:LSM, author = "Kazuki Ohno and Minoru Sakurai", title = "Linear-scaling molecular orbital calculations for the {pKa} values of ionizable residues in proteins", journal = j-J-COMPUT-CHEM, volume = "27", number = "7", pages = "906--916", month = may, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20372", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2006", } @Article{Nakai:2006:EDA, author = "Hiromi Nakai and Yasuaki Kikuchi", title = "Energy density analysis of cluster size dependence of surface--molecule interactions {(II)}: {Formate} adsorption onto a {Cu(111)} surface", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "917--925", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20394", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2006", } @Article{VanLenthe:2006:SSC, author = "J. H. {Van Lenthe} and R. Zwaans and H. J. J. {Van Dam} and M. F. Guest", title = "Starting {SCF} calculations by superposition of atomic densities", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "926--932", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20393", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2006", } @Article{Xie:2006:TSI, author = "Ju Xie and Dacheng Feng and Shengyu Feng", title = "Theoretical study on the isomeric structures and the stability of silylenoid {(Tsi)Cl$_2$SiLi (Tsi = C(SiMe$_3$)$_3$)}", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "933--940", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20395", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2006", } @Article{Zhou:2006:RCP, author = "Shiqi Zhou", title = "Rapidly convergent procedure to solve the density profile equation in the classical density functional theory", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "941--947", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2006", } @Article{Fukuzawa:2006:III, author = "Kaori Fukuzawa and Yuto Komeiji and Yuji Mochizuki and Akifumi Kato and Tatsuya Nakano and Shigenori Tanaka", title = "Intra- and intermolecular interactions between cyclic-{AMP} receptor protein and {DNA}: ab initio fragment molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "948--960", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20399", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2006", } @Article{Darowicki:2006:JTF, author = "K. Darowicki and W. Felisiak", title = "On the joint time-frequency characteristics of chemical oscillations", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "961--965", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2006", } @Article{Carvalho:2006:DBA, author = "Alexandra T. P. Carvalho and P. A. Fernandes and Maria J. Ramos", title = "Determination of the {$\Delta$pKa} between the active site cysteines of thioredoxin and {DsbA}", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "966--975", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2006", } @Article{Fedorov:2006:PCM, author = "Dmitri G. Fedorov and Kazuo Kitaura and Hui Li and Jan H. Jensen and Mark S. Gordon", title = "The polarizable continuum model {(PCM)} interfaced with the fragment molecular orbital method {(FMO)}", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "976--985", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2006", } @Article{Li:2006:RCS, author = "Zhi-Ru Li and Fang-Fang Wang and Di Wu and Ying Li and Wei Chen and Xiao-Ying Sun and Feng Long Gu and Yuriko Aoki", title = "Royal crown-shaped electride {Li$_3$--N$_3$--Be} containing two superatoms: New knowledge on aromaticity", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "986--993", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2006", } @Article{Anonymous:2006:EZX, author = "Anonymous", title = "Erratum: {Zhi-Xiang Wang, Wei Zhang, Chun Wu, Hongxing Lei, Piotr Cieplak, Yong Duan, ``Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides'', Journal of Computational Chemistry (2006) {\bf 27}(6) 781--790}", journal = j-J-COMPUT-CHEM, volume = "27", number = "8", pages = "994--994", month = jun, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Wang:2006:SBO}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2006", } @Article{Cervellino:2006:EEF, author = "Antonio Cervellino and Cinzia Giannini and Antonietta Guagliardi", title = "On the efficient evaluation of {Fourier} patterns for nanoparticles and clusters", journal = j-J-COMPUT-CHEM, volume = "27", number = "9", pages = "995--1008", day = "15", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2006", } @Article{Flores-Moreno:2006:HNE, author = "Roberto Flores-Moreno and Rodrigo J. Alvarez-Mendez and Alberto Vela and Andreas M. K{\"o}ster", title = "Half-numerical evaluation of pseudopotential integrals", journal = j-J-COMPUT-CHEM, volume = "27", number = "9", pages = "1009--1019", day = "15", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2006", } @Article{Lee:2006:ABS, author = "Tzong-Yi Lee and Jorng-Tzong Horng and Hsueh-Fen Juan and Hsien-Da Huang and Li-Cheng Wu and Meng-Fong Tsai and Hsuan-Cheng Huang", title = "An agent-based system to discover protein--protein interactions, identify protein complexes and proteins with multiple peptide mass fingerprints", journal = j-J-COMPUT-CHEM, volume = "27", number = "9", pages = "1020--1032", day = "15", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2006", } @Article{Kosmopoulou:2006:CEL, author = "Aggeliki Kosmopoulou and Metaxia Vlassi and Athanassios Stavrakoudis and Constantinos Sakarellos and Maria Sakarellos-Daitsiotis", title = "{T}-cell epitopes of the {La\slash SSB} autoantigen: {Prediction} based on the homology modeling of {HLA-DQ2\slash DQ7} with the insulin-{B peptide\slash HLA-DQ8} complex", journal = j-J-COMPUT-CHEM, volume = "27", number = "9", pages = "1033--1044", day = "15", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2006", } @Article{Zhu:2006:IPE, author = "Hua Zhu and Yong Guo and Ying Xue and Daiqian Xie", title = "Ab initio potential energy surface and predicted microwave spectra for {Ar\bond{}OCS} dimer and structures of {Ar$_n$\bond{}OCS} ($n = 2$--$14$) clusters", journal = j-J-COMPUT-CHEM, volume = "27", number = "9", pages = "1045--1053", day = "15", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2006", } @Article{Musch:2006:DMN, author = "Patrick Musch and Bernd Engels", title = "{DIESEL--MP2}: a new program to perform large-scale multireference-{MP2} computations", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1055--1062", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2006", } @Article{Whitten:2006:EFD, author = "Andrew E. Whitten and Joshua J. McKinnon and Mark A. Spackman", title = "Electric field-derived point charges to mimic the electrostatics in molecular crystals", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1063--1070", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2006", } @Article{Allen:2006:DPE, author = "Benjamin D. Allen and Stephen L. Mayo", title = "Dramatic performance enhancements for the {FASTER} optimization algorithm", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1071--1075", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2006", } @Article{Echenique:2006:DSA, author = "Pablo Echenique and J. L. Alonso", title = "Definition of {Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC)} for macromolecular simulation", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1076--1087", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20424", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2006", } @Article{Jug:2006:ASZ, author = "Karl Jug and Viatcheslav A. Tikhomirov", title = "Anion substitution in zinc chalcogenides", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1088--1092", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2006", } @Article{Venkatesan:2006:JTP, author = "T. S. Venkatesan and K. Deepika and S. Mahapatra", title = "The {Jahn--Teller} and pseudo-{Jahn--Teller} effects in the anion photoelectron spectroscopy of {B$_3$} cluster", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1093--1100", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20423", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2006", } @Article{Rocha:2006:RRA, author = "Gerd B. Rocha and Ricardo O. Freire and Alfredo M. Simas and James J. P. Stewart", title = "{RM1}: a reparameterization of {AM1} for {H}, {C}, {N}, {O}, {P}, {S}, {F}, {Cl}, {Br}, and {I}", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1101--1111", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20425", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2006", } @Article{Li:2006:RCV, author = "Genyuan Li and Herschel Rabitz", title = "Ratio control variate method for efficiently determining high-dimensional model representations", journal = j-J-COMPUT-CHEM, volume = "27", number = "10", pages = "1112--1118", day = "30", month = jul, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2006", } @Article{Liu:2006:RPS, author = "Liwei Liu and Tianming Wang", title = "{$2$D} representation of protein secondary structure sequences and its applications", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1119--1124", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20430", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2006", } @Article{Hemmateenejad:2006:APB, author = "Bahram Hemmateenejad and Ramin Miri and Mohammad A. Safarpour and Ahmad R. Mehdipour", title = "Accurate prediction of the blood--brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1125--1135", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20437", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2006", } @Article{Jang:2006:MPC, author = "Hyunbum Jang and Thomas B. Woolf", title = "Multiple pathways in conformational transitions of the alanine dipeptide: an application of dynamic importance sampling", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1136--1141", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20444", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2006", } @Article{Agostini:2006:GSA, author = "Flavia P. Agostini and Diogo {De O. Soares-Pinto} and Marcelo A. Moret and Carla Osthoff and Pedro G. Pascutti", title = "Generalized simulated annealing applied to protein folding studies", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1142--1155", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20428", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2006", } @Article{Infante:2006:QMS, author = "Ivan Infante and Bas van Stralen and Lucas Visscher", title = "A {QM\slash MM} study on the aqueous solvation of the tetrahydroxouranylate {[UO$_2$ (OH)$_4$]$^{2-}$} complex ion", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1156--1162", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20434", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2006", } @Article{Krautler:2006:MTS, author = "Vincent Kr{\"a}utler and Philippe H. H{\"u}nenberger", title = "A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1163--1176", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20436", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2006", } @Article{Djurdjevic:2006:IPF, author = "Dusan P. Djurdjevic and Mark J. Biggs", title = "Ab initio protein fold prediction using evolutionary algorithms: {Influence} of design and control parameters on performance", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1177--1195", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20440", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2006", } @Article{Liao:2006:CPB, author = "Bo Liao and Xuyu Xiang and Wen Zhu", title = "Coronavirus phylogeny based on {$2$D} graphical representation of {DNA} sequence", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1196--1202", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20439", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2006", } @Article{Galano:2006:NAC, author = "Annia Galano and J. Ra{\'u}l Alvarez-Idaboy", title = "A new approach to counterpoise correction to {BSSE}", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1203--1210", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20438", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2006", } @Article{Ferrari:2006:SPS, author = "E. S. Ferrari and R. C. Burton and R. J. Davey and A. Gavezzotti", title = "Simulation of phase separation in alcohol\slash water mixtures using two-body force field and standard molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "27", number = "11", pages = "1211--1219", month = aug, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20433", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2006", } @Article{Frenking:2006:F, author = "Gernot Frenking and Max C. Holthausen", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1221--1222", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20445", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2006", } @Article{Herrmann:2006:SSP, author = "Carmen Herrmann and Lian Yu and Markus Reiher", title = "Spin states in polynuclear clusters: The {[Fe$_2$O$_2$]} core of the methane monooxygenase active site", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1223--1239", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2006", } @Article{Estiu:2006:QMM, author = "Guillermina Estiu and Dimas Su{\'a}rez and Kenneth M. Merz", title = "Quantum mechanical and molecular dynamics simulations of ureases and {Zn} $\beta$-lactamases", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1240--1262", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2006", } @Article{Atanasov:2006:DMC, author = "Mihail Atanasov and Peter Comba and Bodo Martin and Vera M{\"u}ller and Gopalan Rajaraman and Heidi Rohwer and Steffen Wunderlich", title = "{DFT} models for {copper(II)} bispidine complexes: {Structures}, stabilities, isomerism, spin distribution, and spectroscopy", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1263--1277", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2006", } @Article{Studt:2006:TSM, author = "Felix Studt and Felix Tuczek", title = "Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: {Implications} to reactivity and relevance to the nitrogenase problem", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1278--1291", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Anonymous:2006:EFS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2006", } @Article{Han:2006:DCM, author = "Wen-Ge Han and Tiqing Liu and Timothy Lovell and Louis Noodleman", title = "{DFT} calculations of {$^{57}$Fe M{\"o}ssbauer} isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1292--1306", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2006", } @Article{McNamara:2006:CSP, author = "Jonathan P. McNamara and Mahesh Sundararajan and Ian H. Hillier and Jun Ge and Andrew Campbell and Claudio Morgado", title = "Can the semiempirical {PM3} scheme describe iron-containing bioinorganic molecules?", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1307--1323", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2006", } @Article{Altun:2006:SQM, author = "Ahmet Altun and Sason Shaik and Walter Thiel", title = "Systematic {QM\slash MM} investigation of factors that affect the cytochrome {P450}-catalyzed hydrogen abstraction of camphor", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1324--1337", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20398", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2006", } @Article{Lehnert:2006:ESI, author = "Nicolai Lehnert and V. K. K. Praneeth and Florian Paulat", title = "Electronic structure of {iron(II)--porphyrin} nitroxyl complexes: {Molecular} mechanism of fungal nitric oxide reductase {(P450nor)}", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1338--1351", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20400", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2006", } @Article{Harvey:2006:QMM, author = "Jeremy N. Harvey and Christine M. Bathelt and Adrian J. Mulholland", title = "{QM\slash MM} modeling of compound {I} active species in cytochrome {P450}, cytochrome {C} peroxidase, and ascorbate peroxidase", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1352--1362", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20446", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2006", } @Article{Nakashima:2006:BFP, author = "Hiroyuki Nakashima and Jun-ya Hasegawa and Hiroshi Nakatsuji", title = "On the {O$_2$} binding of {Fe--porphyrin}, {Fe--porphycene}, and {Fe--corrphycene} complexes", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1363--1372", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20447", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2006", } @Article{Blomberg:2006:QCA, author = "Margareta R. A. Blomberg and Per E. M. Siegbahn", title = "Quantum chemistry applied to the mechanisms of transition metal containing enzymes --- {Cytochrome} $c$ oxidase, a particularly challenging case", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1373--1384", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20448", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2006", } @Article{Szilagyi:2006:ADF, author = "Robert K. Szilagyi and Mark A. Winslow", title = "On the accuracy of density functional theory for iron--sulfur clusters", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1385--1397", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20449", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2006", } @Article{Rulisek:2006:RMI, author = "Lubom{\'\i}r Rul{\'\i}{\v{s}}ek and Kasper P. Jensen and Kristoffer Lundgren and Ulf Ryde", title = "The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1398--1414", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20450", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2006", } @Article{Solomon:2006:MTB, author = "Edward I. Solomon and Serge I. Gorelsky and Abhishek Dey", title = "Metal--thiolate bonds in bioinorganic chemistry", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1415--1428", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20451", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2006", } @Article{Kuta:2006:PDM, author = "Jadwiga Kuta and Seguei Patchkovskii and Marek Z. Zgierski and Pawel M. Kozlowski", title = "Performance of {DFT} in modeling electronic and structural properties of cobalamins", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1429--1437", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20454", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2006", } @Article{Prabhakar:2006:DSM, author = "Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G. Musaev", title = "A {DFT} study of the mechanism of {Ni} superoxide dismutase {(NiSOD)}: {Role} of the active site cysteine-6 residue in the oxidative half-reaction", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1438--1445", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20455", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2006", } @Article{Marechal:2006:DSR, author = "Jean-Didier Mar{\'e}chal and Feliu Maseras and Agust{\'\i} Lled{\'o}s and Liliane Mouawad and David Perahia", title = "A {DFT} study on the relative affinity for oxygen of the $\alpha$ and $\beta$ subunits of hemoglobin", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1446--1453", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2006", } @Article{Tye:2006:CBC, author = "Jesse W. Tye and Marcetta Y. Darensbourg and Michael B. Hall", title = "Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: {Models} of the iron--iron hydrogenase enzyme active site", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1454--1462", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20456", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2006", } @Article{Sinnecker:2006:QMC, author = "Sebastian Sinnecker and Frank Neese", title = "{QM\slash MM} calculations with {DFT} for taking into account protein effects on the {EPR} and optical spectra of metalloproteins. {Plastocyanin} as a case study", journal = j-J-COMPUT-CHEM, volume = "27", number = "12", pages = "1463--1475", month = sep, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20426", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jun 2006", } @Article{Kang:2006:KBD, author = "Myungshim Kang and Paul E. Smith", title = "A {Kirkwood-Buff} derived force field for amides", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1477--1485", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20441", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2006", } @Article{Swart:2006:PAM, author = "Marcel Swart and Ernst R{\"o}sler and F. Matthias Bickelhaupt", title = "Proton affinities of maingroup-element hydrides and noble gases: {Trends} across the periodic table, structural effects, and {DFT} validation", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1486--1493", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20431", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2006", } @Article{Yu:2006:MDS, author = "Haibo Yu and Daan P. Geerke and Haiyan Liu and Wilfred F. van Gunsteren", title = "Molecular dynamics simulations of liquid methanol and methanol--water mixtures with polarizable models", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1494--1504", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20429", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jul 2006", } @Article{Salvador:2006:GEI, author = "P. Salvador and D. Asturiol and I. Mayer", title = "A general efficient implementation of the {BSSE}-free {SCF} and {MP2} methods based on the chemical {Hamiltonian} approach", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1505--1516", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20457", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2006", } @Article{Aleksandrov:2006:TMC, author = "Alexey Aleksandrov and Thomas Simonson", title = "The tetracycline: {Mg$^{2+}$} complex: a molecular mechanics force field", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1517--1533", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20453", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2006", } @Article{Herzog:2006:EBP, author = "Elena Herzog and Tomaso Frigato and Volkhard Helms and C. Roy D. Lancaster", title = "Energy barriers of proton transfer reactions between amino acid side chain analogs and water from ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1534--1547", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20442", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2006", } @Article{Irback:2006:PMC, author = "Anders Irb{\"a}ck and Sandipan Mohanty", title = "{PROFASI}: a {Monte Carlo} simulation package for protein folding and aggregation", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1548--1555", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20452", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2006", } @Article{Ke:2006:SVC, author = "Yi-Yu Ke and Yun-Chu Chen and Thy-Hou Lin", title = "Structure of the virus capsid protein {VP1} of enterovirus 71 predicted by some homology modeling and molecular docking studies", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1556--1570", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20460", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2006", } @Article{Xi:2006:DGQ, author = "Zhen Xi and Zhihong Yu and Congwei Niu and Shurong Ban and Guangfu Yang", title = "Development of a general quantum-chemical descriptor for steric effects: {Density} functional theory based {QSAR} study of herbicidal sulfonylurea analogues", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1571--1576", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20464", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2006", } @Article{Liao:2006:APD, author = "Meng-Sheng Liao and John D. Watts and Ming-Ju Huang", title = "Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1577--1592", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20458", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2006", } @Article{Yang:2006:GAP, author = "Yuedong Yang and Haiyan Liu", title = "Genetic algorithms for protein conformation sampling and optimization in a discrete backbone dihedral angle space", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1593--1602", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20463", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2006", } @Article{Makowski:2006:EAE, author = "Marcin Makowski and Jacek Korchowiec and Feng Long Gu and Yuriko Aoki", title = "Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1603--1619", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20466", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2006", } @Article{Anonymous:2006:EMC, author = "Anonymous", title = "Erratum: {Matteo Ceccarelli, Piero Procacci, Massimo Marchi ``An ab initio force field for the cofactors of bacterial photosynthesis,'' Journal of Computational Chemistry (2003) {\bf 24}(2) 129--142}", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1620--1620", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Ceccarelli:2003:IFF,VanMourik:2008:CAB,Csontos:2008:RCA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2006", } @Article{Anonymous:2006:EFS, author = "Anonymous", title = "Erratum: {Felix Studt, Felix Tuczek, ``Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem,'' Journal of Computational Chemistry (2006) {\bf 27}(12) 1278--1291}", journal = j-J-COMPUT-CHEM, volume = "27", number = "13", pages = "1621--1621", month = oct, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Studt:2006:TSM}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2006", } @Article{Matsuura:2006:AEA, author = "Azuma Matsuura and Hiroyuki Sato and Hirohiko Houjou and Shino Saito and Tomohiko Hayashi and Minoru Sakurai", title = "Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid {QM\slash MM} method", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1623--1630", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20432", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Anderson:2006:MSR, author = "Peter C. Anderson and Sandro Mecozzi", title = "Minimum sequence requirements for selective {RNA}-ligand binding: a molecular mechanics algorithm using molecular dynamics and free-energy techniques", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1631--1640", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20459", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Pacios:2006:CSP, author = "Luis F. Pacios", title = "Computational study of the process of hydrogen bond breaking: the case of the formamide--formic acid complex", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1641--1649", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20475", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Pacios:2006:VAC, author = "Luis F. Pacios and Pedro C. G{\'o}mez and Oscar G{\'a}lvez", title = "Variation of atomic charges on proton transfer in strong hydrogen bonds: the case of anionic and neutral imidazole--acetate complexes", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1650--1661", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20476", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Brown:2006:SDG, author = "Russell A. Brown and David A. Case", title = "Second derivatives in generalized {Born} theory", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1662--1675", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20479", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Medvedev:2006:ATD, author = "N. N. Medvedev and V. P. Voloshin and V. A. Luchnikov and M. L. Gavrilova", title = "An algorithm for three-dimensional {Voronoi S}-network", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1676--1692", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20484", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Lange:2006:FGA, author = "Oliver F. Lange and Lars V. Sch{\"a}fer and Helmut Grubm{\"u}ller", title = "Flooding in {GROMACS}: Accelerated barrier crossings in molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1693--1702", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20473", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Knippenberg:2006:GFS, author = "S. Knippenberg and J.-P. Fran{\c{c}}ois and M. S. Deleuze", title = "{Green}'s function study of the one-electron and shake-up ionization spectra of unsaturated hydrocarbon cage compounds", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1703--1722", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20461", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2006", } @Article{Intharathep:2006:IQM, author = "Pathumwadee Intharathep and Anan Tongraar and Kritsana Sagarik", title = "Ab initio {QM\slash MM} dynamics of {H$_3$O$^+$} in water", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1723--1732", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2006", } @Article{Echenique:2006:QMC, author = "Pablo Echenique and Iv{\'a}n Calvo and J. L. Alonso", title = "Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1733--1747", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20467", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2006", } @Article{Echenique:2006:EFE, author = "Pablo Echenique and Iv{\'a}n Calvo", title = "Explicit factorization of external coordinates in constrained statistical mechanics models", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1748--1755", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20499", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Wang:2006:TMS, author = "Jian Wang and Yi-Hong Ding and Chia-Chung Sun", title = "Theoretical mechanistic study on the radical--molecule reactions of cyanomethylidyne with {PH$_3$}, {H$_2$S}, and {HCl}", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1756--1764", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20487", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Glykos:2006:SNU, author = "Nicholas M. Glykos", title = "Software news and updates carma: a molecular dynamics analysis program", journal = j-J-COMPUT-CHEM, volume = "27", number = "14", pages = "1765--1768", day = "15", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20482", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Curutchet:2006:DRC, author = "Carles Curutchet and Modesto Orozco and F. Javier Luque and Benedetta Mennucci and Jacopo Tomasi", title = "Dispersion and repulsion contributions to the solvation free energy: {Comparison} of quantum mechanical and classical approaches in the polarizable continuum model", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1769--1780", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20480", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Gonzalez:2006:PCM, author = "Leticia Gonz{\'a}lez and Chantal Daniel", title = "Photochemistry of {CH$_3$Mn(CO)$_5$}: a multiconfigurational ab initio study", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1781--1786", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20483", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Grimme:2006:SGT, author = "Stefan Grimme", title = "Semiempirical {GGA}-type density functional constructed with a long-range dispersion correction", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1787--1799", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20495", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2006", } @Article{Leherte:2006:SMB, author = "Laurence Leherte", title = "Similarity measures based on {Gaussian}-type promolecular electron density models: {Alignment} of small rigid molecules", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1800--1816", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20498", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2006", } @Article{Zhang:2006:ISI, author = "Jian Zhang and Mingyu Zhang and Yuanyuan Zhao and Baoguo Chen and Chia-Chung Sun", title = "Ab initio studies on isomers of macropolyhedral borane ions {[B$_{20}$H$_{18}$]$^n$ ($n = 0$, $-2$, $-4$)}", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1817--1821", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Custodio:2006:ASC, author = "Rog{\'e}rio Custodio and Andr{\'e} Severo Pereira Gomes and Fabr{\'\i}cio Ronil Sensato and J{\'u}lio Murilo dos Santos Trevas", title = "Analysis of the segmented contraction of basis functions using density matrix theory", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1822--1829", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Dai:2006:NCD, author = "Qi Dai and Xiao-Qing Liu and Tian-Ming Wang", title = "Numerical characterization of {DNA} sequences based on the $k$-step {Markov} chain transition probability", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1830--1842", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20471", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Zoete:2006:IIS, author = "Vincent Zoete and Markus Meuwly", title = "Importance of individual side chains for the stability of a protein fold: {Computational} alanine scanning of the insulin monomer", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1843--1857", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Li:2006:TMB, author = "Si-Dian Li and Chang-Qing Miao and Jin-Chang Guo and Guang-Ming Ren", title = "Transition metal--boron complexes {B$_n$M}: From bowls ($n = 8$--$14$) to tires ($n = 14$)", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1858--1865", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20497", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Huang:2006:IKBa, author = "Sheng-You Huang and Xiaoqin Zou", title = "An iterative knowledge-based scoring function to predict protein--ligand interactions: {I}. {Derivation} of interaction potentials", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1866--1875", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Huang:2006:IKBb, author = "Sheng-You Huang and Xiaoqin Zou", title = "An iterative knowledge-based scoring function to predict protein--ligand interactions: {II}. {Validation} of the scoring function", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1876--1882", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Karafiloglou:2006:CDS, author = "Padeleimon Karafiloglou", title = "Control of delocalization and structural changes by means of an electric field", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1883--1891", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Santos:2006:QQS, author = "Hugo R. R. Santos and Gregori Ujaque and Maria J. Ramos and Jos{\'e} A. N. F. Gomes", title = "{QM\slash QM} study of the coverage effects on the adsorption of amino-cyclopentene at the {Si(100)} surface", journal = j-J-COMPUT-CHEM, volume = "27", number = "15", pages = "1892--1897", day = "30", month = nov, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2006", } @Article{Bhat:2006:CAC, author = "Sathesh Bhat and Traian Sulea and Enrico O. Purisima", title = "Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1899--1907", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20481", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2006", } @Article{Sun:2006:CIS, author = "Yu Sun and Robert A. Latour", title = "Comparison of implicit solvent models for the simulation of protein--surface interactions", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1908--1922", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20488", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2006", } @Article{Formaneck:2006:UGB, author = "Mark S. Formaneck and Qiang Cui", title = "The use of a generalized {Born} model for the analysis of protein conformational transitions: a comparative study with explicit solvent simulations for chemotaxis {Y} protein {(CheY)}", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1923--1943", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20489", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2006", } @Article{Loffler:2006:WED, author = "Hannes H. Loffler and Ahmed M. Mohammed and Yasuhiro Inada and Shigenobu Funahashi", title = "Water exchange dynamics of manganese({II}), cobalt({II}), and nickel({II}) ions in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1944--1949", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20462", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2006", } @Article{Gherman:2006:CSR, author = "Benjamin F. Gherman and William B. Tolman and Christopher J. Cramer", title = "Characterization of the structure and reactivity of monocopper--oxygen complexes supported by $\beta$-diketiminate and anilido-imine ligands", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1950--1961", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2006", } @Article{Izrailev:2006:DGH, author = "Sergei Izrailev and Fangqiang Zhu and Dimitris K. Agrafiotis", title = "A distance geometry heuristic for expanding the range of geometries sampled during conformational search", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1962--1969", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2006", } @Article{Haiduke:2006:ARAb, author = "Roberto L. A. Haiduke and Alb{\'e}rico B. F. {Da Silva}", title = "Accurate relativistic adapted {Gaussian} basis sets for cesium through radon without variational prolapse and to be used with both uniform sphere and {Gaussian} nucleus models", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1970--1979", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20500", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2006", } @Article{Cuesta:2006:DT, author = "I. Garc{\'\i}a Cuesta and A. S{\'a}nchez de Mer{\'a}s and P. Lazzeretti", title = "Diatropicity of tetraazanaphthalenes", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1980--1989", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2006", } @Article{Page:2006:CMP, author = "Christopher S. Page and Paul A. Bates", title = "Can {MM-PBSA} calculations predict the specificities of protein kinase inhibitors?", journal = j-J-COMPUT-CHEM, volume = "27", number = "16", pages = "1990--2007", month = dec, year = "2006", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20534", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Oct 2006", } @Article{Frenking:2007:F, author = "Gernot Frenking and Sason Shaik", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "1--3", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20544", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Nov 2006", } @Article{Bader:2007:ECB, author = "R. F. W. Bader and J. Hern{\'a}ndez-Trujillo and F. Cort{\'e}s-Guzm{\'a}n", title = "Essay: Chemical bonding: from {Lewis} to atoms in molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "4--14", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20528", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2006", } @Article{Frenking:2007:EUW, author = "Gernot Frenking and Andreas Krapp", title = "Essay: Unicorns in the world of chemical bonding models", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "15--24", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20543", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Kutzelnigg:2007:EWL, author = "Werner Kutzelnigg", title = "Essay: What {I} like about {H{\"u}ckel} theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "25--34", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20470", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2006", } @Article{Malrieu:2007:EBE, author = "Jean-Paul Malrieu and Nathalie Guih{\'e}ry and Carmen Jim{\'e}nez Calzado and Celestino Angeli", title = "Essay: Bond electron pair: {Its} relevance and analysis from the quantum chemistry point of view", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "35--50", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20546", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Shaik:2007:ELL, author = "Sason Shaik", title = "Essay: The {Lewis} legacy: the chemical bond --- a territory and heartland of chemistry", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "51--61", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20517", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2006", } @Article{Simoes:2007:EBW, author = "Ana Sim{\~o}es", title = "Essay: In between worlds: {G. N. Lewis}, the shared pair bond and its multifarious contexts", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "62--72", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20493", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Nov 2006", } @Article{Truhlar:2007:EVB, author = "Donald G. Truhlar", title = "Essay: Valence bond theory for chemical dynamics", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "73--86", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20529", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Oct 2006", } @Article{Gillespie:2007:EGL, author = "R. J. Gillespie and E. A. Robinson", title = "Essay: {Gilbert N. Lewis} and the chemical bond: the electron pair and the octet rule from 1916 to the present day", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "87--97", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20545", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Nye:2007:EWT, author = "Mary Jo Nye", title = "Essay: Working tools for theoretical chemistry: {Polanyi}, {Eyring}, and debates over the ``semiempirical method''", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "98--108", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20527", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Ponec:2007:EPC, author = "Robert Ponec and Joaquin Chaves", title = "Electron pairing and chemical bonds: {Pair} localization in {ELF} domains from the analysis of domain averaged {Fermi} holes", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "109--116", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20465", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Frenking:2007:ESC, author = "Gernot Frenking and Christoph Loschen and Andreas Krapp and Stefan Fau and Steven H. Strauss", title = "Electronic structure of {CO} --- an exercise in modern chemical bonding theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "117--126", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20477", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2006", } @Article{Mandado:2007:QCD, author = "Marcos Mandado and Mar{\'\i}a J. Gonz{\'a}lez-Moa and Ricardo A. Mosquera", title = "{QTAIM} $n$-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "127--136", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20468", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Oct 2006", } @Article{Hiberty:2007:SRD, author = "Philippe C. Hiberty and Sason Shaik", title = "A survey of recent developments in ab initio valence bond theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "137--151", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20478", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2006", } @Article{Bultinck:2007:ALP, author = "Patrick Bultinck and Robert Ponec and Ramon Carb{\'o}-Dorca", title = "Aromaticity in linear polyacenes: {Generalized} population analysis and molecular quantum similarity approach", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "152--160", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20491", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2006", } @Article{Pendas:2007:CFR, author = "A. Mart{\'\i}n Pend{\'a}s and M. A. Blanco and E. Francisco", title = "Chemical fragments in real space: {Definitions}, properties, and energetic decompositions", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "161--184", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20469", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2006", } @Article{Su:2007:VBS, author = "Peifeng Su and Lingchun Song and Wei Wu and Philippe C. Hiberty and Sason Shaik", title = "A valence bond study of the dioxygen molecule", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "185--197", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20490", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2006", } @Article{Landis:2007:VEV, author = "C. R. Landis and F. Weinhold", title = "Valence and extra-valence orbitals in main group and transition metal bonding", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "198--203", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20492", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Oct 2006", } @Article{Mayer:2007:BOV, author = "I. Mayer", title = "Bond order and valence indices: a personal account", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "204--221", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20494", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2006", } @Article{Fedorov:2007:PIE, author = "Dmitri G. Fedorov and Kazuo Kitaura", title = "Pair interaction energy decomposition analysis", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "222--237", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20496", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Bickelhaupt:2007:CVI, author = "F. M. Bickelhaupt and M. Sol{\`a} and C. Fonseca Guerra", title = "Covalent versus ionic bonding in alkalimetal fluoride oligomers", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "238--250", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20547", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Zubarev:2007:CAC, author = "Dmitry Yu. Zubarev and Alexander I. Boldyrev", title = "Comprehensive analysis of chemical bonding in boron clusters", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "251--268", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20518", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2006", } @Article{Goodman:2007:DFN, author = "Lionel Goodman and Ronald R. Sauers", title = "Diffuse functions in natural bond orbital analysis", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "269--275", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Slipchenko:2007:EEE, author = "Lyudmila V. Slipchenko and Mark S. Gordon", title = "Electrostatic energy in the effective fragment potential method: {Theory} and application to benzene dimer", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "276--291", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20520", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Rafat:2007:AAP, author = "M. Rafat and P. L. A. Popelier", title = "Atom--atom partitioning of total (super)molecular energy: the hidden terms of classical force fields", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "292--301", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20530", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Heine:2007:CIM, author = "Thomas Heine and Rafael Islas and Gabriel Merino", title = "$\sigma$ and $\pi$ contributions to the induced magnetic field: {Indicators} for the mobility of electrons in molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "302--309", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20548", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Rani:2007:ESB, author = "Dandamudi Usha Rani and Dasari L. V. K. Prasad and John F. Nixon and Eluvathingal D. Jemmis", title = "Electronic structure and bonding studies on triple-decker sandwich complexes with a {P$_6$} middle ring", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "310--319", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20521", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2006", } @Article{Kaupp:2007:RRN, author = "Martin Kaupp", title = "The role of radial nodes of atomic orbitals for chemical bonding and the periodic table", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "320--325", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20522", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Garcia-Yoldi:2007:OTE, author = "I{\~n}igo Garc{\'\i}a-Yoldi and Fernando Mota and Juan J. Novoa", title = "The origin of the two-electron\slash four-centers {C\bond{}C} bond in {$\pi$-TCNE$_2^{2-}$} dimers: Electrostatic or dispersion?", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "326--334", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20525", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Sateesh:2007:TDS, author = "B. Sateesh and A. Srinivas Reddy and G. Narahari Sastry", title = "Towards design of the smallest planar tetracoordinate carbon and boron systems", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "335--343", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20552", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2006", } @Article{Wannere:2007:ESO, author = "Chaitanya S. Wannere and Ankan Paul and Rainer Herges and K. N. Houk and Henry F. {Schaefer III} and Paul von Ragu{\'e} Schleyer", title = "The existence of secondary orbital interactions", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "344--361", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20532", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Nov 2006", } @Article{Merino:2007:RAP, author = "Gabriel Merino and Miguel A. M{\'e}ndez-Rojas and Alberto Vela and Thomas Heine", title = "Recent advances in planar tetracoordinate carbon chemistry", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "362--372", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Alabugin:2007:RGM, author = "Igor V. Alabugin and Mariappan Manoharan", title = "Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "373--390", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20524", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Ruedenberg:2007:WDE, author = "Klaus Ruedenberg and Michael W. Schmidt", title = "Why does electron sharing lead to covalent bonding? {A} variational analysis", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "391--410", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20553", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Ruedenberg:2007:EWD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Bitter:2007:TPU, author = "T. Bitter and K. Ruedenberg and W. H. E. Schwarz", title = "Toward a physical understanding of electron-sharing two-center bonds. {I}. {General} aspects", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "411--422", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20531", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Khoroshun:2007:ERO, author = "Dmitry V. Khoroshun and Djamaladdin G. Musaev and Keiji Morokuma", title = "Electronic reorganization: {Origin} of sigma trans promotion effect", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "423--441", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20551", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Scemama:2007:MPD, author = "Anthony Scemama and Michel Caffarel and Andreas Savin", title = "Maximum probability domains from {Quantum Monte Carlo} calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "442--454", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20526", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Beck:2007:HRA, author = "John Frederick Beck and Yirong Mo", title = "How resonance assists hydrogen bonding interactions: an energy decomposition analysis", journal = j-J-COMPUT-CHEM, volume = "28", number = "1", pages = "455--466", day = "15", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20523", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2006", } @Article{Wei:2007:TIE, author = "Zi-Zhang Wei and Bu-Tong Li and Hong-Xing Zhang and Chia-Chung Sun and Ke-Li Han", title = "A theoretical investigation of the excited states of {OCLO} radical, cation, and anion using the {CASSCF\slash CASPT2} method", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "467--477", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20538", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Walker:2007:CBS, author = "Ross C. Walker and Ian P. Mercer and Ian R. Gould and David R. Klug", title = "Comparison of basis set effects and the performance of ab initio and {DFT} methods for probing equilibrium fluctuations", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "478--490", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20559", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Reddy:2007:IQM, author = "M. Rami Reddy and U. C. Singh and Mark D. Erion", title = "Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "491--494", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Mayaan:2007:CFF, author = "Evelyn Mayaan and Adam Moser and Alexander D. {MacKerell Jr.} and Darrin M. York", title = "{CHARMM} force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "495--507", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20474", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Li:2007:SRS, author = "Chun Li and Ai-hua Wang and Lili Xing", title = "Similarity of {RNA} secondary structures", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "508--512", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20571", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Yang:2007:FEP, author = "Sheng-Yong Yang and Ming-Li Xiang and Li-Juan Chen and Guo-Bin Xie and Bing Shi and Yu-Quan Wei and Tom Ziegler", title = "Free energy profiles for monomer capture in {Grubbs}- and {SHOP}-type olefin polymerization catalysts: a constraint ab initio molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "513--518", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20572", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Lin:2007:SVM, author = "Wei-Qi Lin and Jian-Hui Jiang and Yan-Ping Zhou and Hai-Long Wu and Guo-Li Shen and Ru-Qin Yu", title = "Support vector machine based training of multilayer feedforward neural networks as optimized by particle swarm algorithm: {Application} in {QSAR} studies of bioactivity of organic compounds", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "519--527", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20561", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{DeMarothy:2007:EMR, author = "S. A. {De Marothy} and M. R. A. Blomberg and P. E. M. Siegbahn", title = "Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase --- a contribution from quantum chemical studies", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "528--539", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20567", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Hermida-Ramon:2007:BSH, author = "Jose M. Hermida-Ram{\'o}n and Ana M. Gra{\~n}a", title = "Blue-shifting hydrogen bond in the benzene--benzene and benzene--naphthalene complexes", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "540--546", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20568", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Kahn:2007:CTO, author = "Kalju Kahn and Alex A. Granovsky and Jozef Noga", title = "Convergence of third order correlation energy in atoms and molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "547--554", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20562", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Jurecka:2007:DFT, author = "Petr Jure{\v{c}}ka and Ji{\v{r}}{\'\i} {\v{C}}ern{\'y} and Pavel Hobza and Dennis R. Salahub", title = "Density functional theory augmented with an empirical dispersion term. {Interaction} energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "555--569", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20570", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Gonnet:2007:SAA, author = "Pedro Gonnet", title = "A simple algorithm to accelerate the computation of non-bonded interactions in cell-based molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "570--573", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20563", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Torrent-Sucarrat:2007:QHK, author = "Miquel Torrent-Sucarrat and Pedro Salvador and Paul Geerlings and Miquel Sol{\`a}", title = "On the quality of the hardness kernel and the {Fukui} function to evaluate the global hardness", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "574--583", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20535", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Conte:2007:DEF, author = "R. Conte and G. P. Arrighini and C. Guidotti", title = "Direct evaluation via forced oscillation method of the electronic state density of sizable clusters", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "584--593", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Kang:2007:TSF, author = "Hong Seok Kang", title = "A theoretical study of fullerene--ferrocene hybrids", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "594--600", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20539", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Stepanenko:2007:GTS, author = "Svetlana Stepanenko and Bernd Engels", title = "Gradient tabu search", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "601--611", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20564", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Chen:2007:SSO, author = "Hung-Ming Chen and Bo-Fu Liu and Hui-Ling Huang and Shiow-Fen Hwang and Shinn-Ying Ho", title = "{SODOCK}: {Swarm} optimization for highly flexible protein--ligand docking", journal = j-J-COMPUT-CHEM, volume = "28", number = "2", pages = "612--623", day = "30", month = jan, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20542", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2006", } @Article{Kim:2007:EEG, author = "Chang K. Kim and Dong J. Kim and Y. Hsieh and Hai W. Lee and Bon-Su Lee and Chan K. Kim", title = "Effects of entropy on the gas-phase pyrolysis of ethyl {N}, {$N$}-dimethylcarbamate", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "625--631", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20600", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Bories:2007:SEC, author = "Beno{\^\i}t Bories and Daniel Maynau and Marie-Laure Bonnet", title = "Selected excitation for {CAS-SDCI} calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "632--643", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20588", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Moreira:2007:CAS, author = "Irina S. Moreira and Pedro A. Fernandes and Maria J. Ramos", title = "Computational alanine scanning mutagenesis --- an improved methodological approach", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "644--654", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20566", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Hnizdo:2007:NNN, author = "Vladimir Hnizdo and Eva Darian and Adam Fedorowicz and Eugene Demchuk and Shengqiao Li and Harshinder Singh", title = "Nearest-neighbor nonparametric method for estimating the configurational entropy of complex molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "655--668", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20589", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Lee:2007:IAH, author = "Jinhyuk Lee and Wonpil Im", title = "Implementation and application of helix--helix distance and crossing angle restraint potentials", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "669--680", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Panczyk:2007:CIG, author = "Tomasz Panczyk", title = "Collisions of ideal gas molecules with a rough\slash fractal surface. {A} computational study", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "681--688", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20472", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Xu:2007:MOA, author = "Zhitao Xu and Harry H. Luo and D. Peter Tieleman", title = "Modifying the {OPLS-AA} force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "689--697", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20560", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Laikov:2007:NFA, author = "Dimitri N. Laikov", title = "Neglect of four- and approximation of one-, two-, and three-center two-electron integrals in a symmetrically orthogonalized basis", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "698--702", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20485", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Wu:2007:ESC, author = "Z. J. Wu and M. Y. Wang and Z. M. Su", title = "Electronic structures and chemical bonding in diatomic {ScX} to {ZnX (X = S, Se, Te)}", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "703--714", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Ghulghazaryan:2007:ECW, author = "Ruben G. Ghulghazaryan and Shura Hayryan and Chin-Kun Hu", title = "Efficient combination of {Wang--Landau} and transition matrix {Monte Carlo} methods for protein simulations", journal = j-J-COMPUT-CHEM, volume = "28", number = "3", pages = "715--726", month = feb, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20597", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2006", } @Article{Choe:2007:TSE, author = "Yoong-Kee Choe and Shigeru Nagase and Kichisuke Nishimoto", title = "Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "727--739", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20533", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Yoshizawa:2007:CFD, author = "Terutaka Yoshizawa and Masahiko Hada", title = "Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted {Hartree--Fock} method", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "740--747", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20569", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Rico:2007:GBS, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and G. Ram{\'\i}rez", title = "Generation of basis sets with high degree of fulfillment of the {Hellmann--Feynman} theorem", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "748--758", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/bibnet/authors/f/feynman-richard-p.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Wong:2007:TCM, author = "Bryan M. Wong and Sumathy Raman", title = "Thermodynamic calculations for molecules with asymmetric internal rotors --- application to 1,3-butadiene", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "759--766", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20536", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Estrada:2007:PSN, author = "Ernesto Estrada", title = "Point scattering: a new geometric invariant with applications from {(Nano)clusters} to biomolecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "767--777", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20541", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Bolshakov:2007:PNB, author = "Vladimir I. Bolshakov and Vladimir V. Rossikhin and Eugene O. Voronkov and Sergiy I. Okovytyy and Jerzy Leszczynski", title = "The performance of the new {6-31G$^{\#\#}$} basis set: {Molecular} structures and vibrational frequencies of transition metal carbonyls", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "778--782", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20596", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Lu:2007:SSH, author = "Hsiu-Feng Lu and Feng-Yin Li and S. H. Lin", title = "Site specificity of {$\alpha$-H} abstraction reaction among secondary structure motif --- an ab initio study", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "783--794", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Gao:2007:WSN, author = "Xingfa Gao and Yuliang Zhao", title = "The way of stabilizing non-{IPR} fullerenes and structural elucidation of {C$_{54}$Cl$_8$}", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "795--801", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Wang:2007:TSR, author = "Ying Wang and Jing-Yao Liu and Ze-Sheng Li and Li Wang and Chia-Chung Sun", title = "Theoretical study and rate constant calculation for reaction of {CF$_3$CH$_2$OH} with {OH}", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "802--810", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20592", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Ellzey:2007:FGT, author = "M. L. {Ellzey Jr.}", title = "Finite group theory for large systems. 3. {Symmetry}-generation of reduced matrix elements for icosahedral {C$_{20}$} and {C$_{60}$} molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "811--817", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20593", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Kegerreis:2007:OMC, author = "Jeb Kegerreis and Nancy Makri", title = "Optimized {Monte Carlo} sampling in forward--backward semiclassical dynamics", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "818--824", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Rutkowska-Zbik:2007:TDF, author = "Dorota Rutkowska-Zbik and Ma{\l}gorzata Witko and Grazyna Stochel", title = "Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "825--831", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20598", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Rafat:2007:LRB, author = "Michel Rafat and Paul L. A. Popelier", title = "Long range behavior of high-rank topological multipole moments", journal = j-J-COMPUT-CHEM, volume = "28", number = "4", pages = "832--838", month = mar, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jan 2007", } @Article{Distasio:2007:IAA, author = "Robert A. {Distasio, Jr.} and Ryan P. Steele and Young Min Rhee and Yihan Shao and Martin Head-Gordon", title = "An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order {M{\o}ller--Plesset} perturbation theory: Application to alanine tetrapeptide conformational analysis", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "839--856", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jan 2007", } @Article{Polo:2007:NIB, author = "Victor Polo and Juan Andres and Bernard Silvi", title = "New insights on the bridge carbon--carbon bond in propellanes: a theoretical study based on the analysis of the electron localization function", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "857--864", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Wang:2007:TSM, author = "Jian Wang and Yi-Hong Ding and Shao-Wen Zhang and Chia-Chung Sun", title = "Theoretical study on the methyl radical with chlorinated methyl radicals {CH$_{3 - n}$Cl$_n$ ($n = 1$, $2$, $3$)} and {CCl$_2$}", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "865--876", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Siegert:2007:GDP, author = "Martin R. Siegert and Matthias Heuchel and Dieter Hofmann", title = "A generalized direct-particle-deletion scheme for the calculation of chemical potential and solubilities of small- and medium-sized molecules in amorphous polymers", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "877--889", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20594", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Daeyaert:2007:AAC, author = "Frits Daeyaert and Marc {De Jonge} and Luc Koymans and Maarten Vinkers", title = "An ant algorithm for the conformational analysis of flexible molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "890--898", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20595", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Sanville:2007:IGB, author = "Edward Sanville and Steven D. Kenny and Roger Smith and Graeme Henkelman", title = "Improved grid-based algorithm for {Bader} charge allocation", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "899--908", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20575", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Boschitsch:2007:NOB, author = "Alexander H. Boschitsch and Marcia O. Fenley", title = "A new outer boundary formulation and energy corrections for the nonlinear {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "909--921", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20565", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Sabzyan:2007:EFE, author = "Hassan Sabzyan and Davood Farmanzadeh", title = "Electric field effects on the performance of a candidate multipole molecular switch: a quantum computational study", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "922--931", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2007", } @Article{Mutyala:2007:CRB, author = "Ravichandra Mutyala and R. N. Reddy and M. Sumakanth and P. Reddanna and M. Rami Reddy", title = "Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation method", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "932--937", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20617", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2007", } @Article{Roux:2007:BPD, author = "Celine Roux and Nohad Gresh and Lalith E. Perera and Jean-Philip Piquemal and Laurent Salmon", title = "Binding of 5-phospho- {D}-arabinonohydroxamate and 5-phospho- {D}-arabinonate inhibitors to zinc phosphomannose isomerase from {Candida} albicans studied by polarizable molecular mechanics and quantum mechanics", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "938--957", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20586", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2007", } @Article{Ferro:2007:MES, author = "V. R. Ferro and R. L{\'o}pez and S. Omar and J. M. Garc{\'\i}a {De La Vega}", title = "On the molecular electron structure of three phosphinine-containing macrocycles", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "958--966", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20679", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2007", } @Article{Fan:2007:CLS, author = "W. J. Fan and R. Q. Zhang and Shubin Liu", title = "Computation of large systems with an economic basis set: {Structures} and reactivity indices of nucleic acid base pairs from density functional theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "967--974", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20670", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Ji:2007:KMH, author = "Yue-meng Ji and Xiao-lei Zhao and Ze-sheng Li and Jing-yao Liu", title = "Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with {CH$_3$CF$_2$Cl} and {CH$_3$CFCl$_2$}: a dual level direct dynamics study", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "975--983", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20665", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Inaba:2007:DPD, author = "Toru Inaba and Fumitoshi Sato", title = "Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules", journal = j-J-COMPUT-CHEM, volume = "28", number = "5", pages = "984--995", day = "15", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20549", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Tejero:2007:PDS, author = "Ismael Tejero and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "A {PM3/d} specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "997--1005", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2007", } @Article{Vchirawongkwin:2007:TSS, author = "Viwat Vchirawongkwin and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Tl({I})-the strongest structure-breaking metal ion in water? {A} quantum mechanical\slash molecular mechanical simulation study", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1006--1016", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20583", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Cordomi:2007:EDT, author = "Arnau Cordom{\'\i} and Olle Edholm and Juan J. Perez", title = "Effect of different treatments of long-range interactions and sampling conditions in molecular dynamic simulations of rhodopsin embedded in a dipalmitoyl phosphatidylcholine bilayer", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1017--1030", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20579", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Marabotti:2007:NCS, author = "Anna Marabotti and Giovanni Colonna and Angelo Facchiano", title = "New computational strategy to analyze the interactions of {ER$\alpha$} and {ER$\beta$} with different {ERE} sequences", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1031--1041", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20582", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Gonzalez-diaz:2007:CCA, author = "Humberto Gonz{\'a}lez-d{\'\i}az and Liane Sa{\'\i}z-urra and Reinaldo Molina and Yenny Gonz{\'a}lez-d{\'\i}az and Angeles S{\'a}nchez-gonz{\'a}lez", title = "Computational chemistry approach to protein kinase recognition using {$3$D} stochastic {van der Waals} spectral moments", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1042--1048", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20649", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Gonzalez-diaz:2007:RCN, author = "Humberto Gonz{\'a}lez-d{\'\i}az and Guillerm{\'\i}n Ag{\"u}ero-chapin and Javier Varona and Reinaldo Molina and Giovanna Delogu and Lourdes Santana and Eugenio Uriarte and Gianni Podda", title = "{$2$D-RNA}-coupling numbers: a new computational chemistry approach to link secondary structure topology with biological function", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1049--1056", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20576", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Vchirawongkwin:2007:QMM, author = "Viwat Vchirawongkwin and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Quantum mechanical\slash molecular mechanical simulations of the {Tl(III)} ion in water", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1057--1067", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20486", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Jagielska:2007:ITF, author = "Anna Jagielska and Harold A. Scheraga", title = "Influence of temperature, friction, and random forces on folding of the {B}-domain of staphylococcal protein {A}: {All}-atom molecular dynamics in implicit solvent", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1068--1082", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20631", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Soderhjelm:2007:ADM, author = "P. S{\"o}derhjelm and J. W. Krogh and G. Karlstr{\"o}m and U. Ryde and R. Lindh", title = "Accuracy of distributed multipoles and polarizabilities: {Comparison} between the {LoProp} and {MpProp} models", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1083--1090", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20632", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Yuki:2007:IIM, author = "Hitomi Yuki and Yoshikazu Tanaka and Masayuki Hata and Hidenori Ishikawa and Saburo Neya and Tyuji Hoshino", title = "Implementation of $\pi$-$\pi$ interactions in molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1091--1099", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20557", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Kim:2007:CVM, author = "Kyoung Hoon Kim and Jaehoon Jung and Bo Keun Park and Young-Kyu Han and Joon T. Park", title = "Cyclic voltammetry modeling, geometries, and electronic properties for metallofullerene complexes with $\mu_3$--$\eta^2$: $\eta^2$: {$\eta^2$-C$_{60}$} bonding mode", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1100--1106", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20639", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Lee:2007:CSM, author = "Sang-Ho Lee and Kim Palmo and Samuel Krimm", title = "A comparative study of molecular dynamics in {Cartesian} and in internal coordinates: {Dynamical} instability in the latter caused by nonlinearity of the equations of motion", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1107--1118", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20627", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Alcaro:2007:QFA, author = "S. Alcaro and F. Gasparrini and O. Incani and L. Caglioti and M. Pierini and C. Villani", title = "``Quasi flexible'' automatic docking processing for studying stereoselective recognition mechanisms, part 2: {Prediction} of {$\Delta\Delta$G} of complexation and {$^1$H-NMR NOE} correlation", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1119--1128", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20655", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Saito:2007:NMD, author = "Minoru Saito and Isao Okazaki", title = "A 45-ns molecular dynamics simulation of hemoglobin in water by vectorizing and parallelizing {COSMOS90} on the earth simulator: {Dynamics} of tertiary and quaternary structures", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1129--1136", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20640", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2007", } @Article{Otsuka:2007:WTA, author = "Takao Otsuka and Hiromi Nakai", title = "Wavelet transform analysis of ab initio molecular dynamics simulation: {Application} to core-excitation dynamics of {BF$_3$}", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1137--1144", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20599", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Huey:2007:SFE, author = "Ruth Huey and Garrett M. Morris and Arthur J. Olson and David S. Goodsell", title = "A semiempirical free energy force field with charge-based desolvation", journal = j-J-COMPUT-CHEM, volume = "28", number = "6", pages = "1145--1152", day = "30", month = apr, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20634", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2007", } @Article{Zhang:2007:TSB, author = "Hui Zhang and Gui-Ling Zhang and Li Wang and Bo Liu and Xiao-Yang Yu and Ze-Sheng Li", title = "Theoretical study on the {Br + CH$_3$SCH$_3$} reaction", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1153--1159", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20646", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2007", } @Article{Sousa:2007:TSF, author = "S{\'e}rgio Filipe Sousa and Pedro Alexandrino Fernandes and Maria Jo{\~a}o Ramos", title = "Theoretical studies on farnesyl transferase: {Evidence} for thioether product coordination to the active-site zinc sphere", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1160--1168", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20577", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Tafipolsky:2007:IPM, author = "Maxim Tafipolsky and Saeed Amirjalayer and Rochus Schmid", title = "Ab initio parametrized {MM3} force field for the metal-organic framework {MOF-5}", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1169--1176", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20648", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2007", } @Article{Call:2007:GMS, author = "Seth T. Call and Dmitry Yu. Zubarev and Alexander I. Boldyrev", title = "Global minimum structure searches via particle swarm optimization", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1177--1186", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20621", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{DeSancho:2007:ECG, author = "David {De Sancho} and Antonio Rey", title = "Evaluation of coarse grained models for hydrogen bonds in proteins", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1187--1199", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20619", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Matamala:2007:SAI, author = "Adelio R. Matamala and Daniel E. Almonacid and Maximiliano F. Figueroa and Jos{\'e} Mart{\'\i}nez-oyanedel and Marta C. Bunster", title = "A semiempirical approach to the intra-phycocyanin and inter-phycocyanin fluorescence resonance energy-transfer pathways in phycobilisomes", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1200--1207", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20628", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Palermo:2007:ABI, author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Michael C. Owen and Richard F. Murphy and S{\'a}ndor Lovas", title = "Aromatic-backbone interactions in model $\alpha$-helical peptides", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1208--1214", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20578", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Palermo:2007:ABIb}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Ford:2007:AFC, author = "Alan R. Ford and Tomasz Janowski and Peter Pulay", title = "Array files for computational chemistry: {MP2} energies", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1215--1220", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20630", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Zhao:2007:CDQ, author = "Yan-Li Zhao and Wei Kan and Hua Zhong and Hai-Tao Yu and Hong-Gang Fu", title = "Combined {DFT}, {QCISD(T)}, and {G2} mechanism investigation for the reactions of carbon monophosphide {CP} with unsaturated hydrocarbons allene {CH$_2$CCH$_2$} and methylacetylene {CH$_3$CCH}", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1221--1233", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Zhu:2007:SOS, author = "Fangqiang Zhu and Dimitris K. Agrafiotis", title = "Self-organizing superimposition algorithm for conformational sampling", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1234--1239", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20622", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Kadossov:2007:ESP, author = "Evgueni B. Kadossov and Karen J. Gaskell and Marjorie A. Langell", title = "Effect of surrounding point charges on the density functional calculations of {Ni$_x$O$_x$} clusters ($x = 4$--$12$)", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1240--1251", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20669", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Cuadrado:2007:QMB, author = "Manuel Urbano Cuadrado and Irene Luque Ruiz and Miguel {\'A}ngel G{\'o}mez-Nieto", title = "{QSAR} models based on isomorphic and nonisomorphic data fusion for predicting the blood brain barrier permeability", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1252--1260", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20671", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Elking:2007:GID, author = "Dennis Elking and Tom Darden and Robert J. Woods", title = "{Gaussian} induced dipole polarization model", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1261--1274", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20574", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Nantasenamat:2007:PGS, author = "Chanin Nantasenamat and Chartchalerm Isarankura-Na-Ayudhya and Natta Tansila and Thanakorn Naenna and Virapong Prachayasittikul", title = "Prediction of {GFP} spectral properties using artificial neural network", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1275--1289", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20656", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Grafton:2007:VFW, author = "Anthony K. Grafton", title = "{Vibalizer}: a free, {Web}-based tool for rapid, quantitative comparison and analysis of calculated vibrational modes", journal = j-J-COMPUT-CHEM, volume = "28", number = "7", pages = "1290--1305", month = may, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20642", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2007", } @Article{Tew:2007:ECM, author = "David P. Tew and Wim Klopper and Trygve Helgaker", title = "Electron correlation: the many-body problem at the heart of chemistry", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1307--1320", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20581", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jan 2007", } @Article{Jena:2007:FNO, author = "N. R. Jena and P. C. Mishra", title = "Formation of 8-nitroguanine and 8-oxoguanine due to reactions of peroxynitrite with guanine", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1321--1335", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Feb 2007", } @Article{Leaver-Fay:2007:MSA, author = "Andrew Leaver-Fay and Glenn L. Butterfoss and Jack Snoeyink and Brian Kuhlman", title = "Maintaining solvent accessible surface area under rotamer substitution for protein design", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1336--1341", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20626", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2007", } @Article{Mckee:2007:MNF, author = "Michael L. Mckee", title = "Modeling the nitrogenase {FeMo} cofactor with high-spin {Fe$_8$S$_9$X$^+$ (X = N, C)} clusters. {Is} the first step for {N$_2$} reduction to {NH$_3$} a concerted dihydrogen transfer?", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1342--1356", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20635", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2007", } @Article{Lai:2007:COR, author = "Chin-Hung Lai and Pi-Tai Chou", title = "Can an {OH} radical form a strong hydrogen bond? {A} theoretical comparison with {H$_2$O}", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1357--1363", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20638", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Ruvinsky:2007:RBE, author = "Anatoly M. Ruvinsky", title = "Role of binding entropy in the refinement of protein--ligand docking predictions: {Analysis} based on the use of 11 scoring functions", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1364--1372", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20580", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Kasalova:2007:MST, author = "Veronika Kasalov{\'a} and Wesley D. Allen and Henry F. {Schaefer III} and Eszter Czinki and Attila G. Cs{\'a}sz{\'a}r", title = "Molecular structures of the two most stable conformers of free glycine", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1373--1383", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20680", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Lorenz:2007:DDS, author = "S{\"o}nke Lorenz and Elmar Diederichs and Regina Telgmann and Christof Sch{\"u}tte", title = "Discrimination of dynamical system models for biological and chemical processes", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1384--1399", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20674", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Eom:2007:CGP, author = "Kilho Eom and Seung-Chul Baek and Jung-Hee Ahn and Sungsoo Na", title = "Coarse-graining of protein structures for the normal mode studies", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1400--1410", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20672", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Lopez:2007:PDD, author = "Carlos Silva L{\'o}pez and Olalla Nieto Faza and Jos{\'e} A. Souto and Rosana {\'A}lvarez and {\'A}ngel R. {De Lera}", title = "Pseudopericyclic design drives antara-antara [1,5] methylene sigmatropic shifts from a stepwise to a concerted mechanism", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1411--1416", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20620", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Hou:2007:DSD, author = "Jin Qiang Hou and Hong Seok Kang", title = "A {DFT} study on the dimerization of {C$_{62}$}, {H$_2$C$_{62}$}, and {F$_2$C$_{62}$}", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1417--1426", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20658", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2007", } @Article{Yang:2007:DLS, author = "Xiaoli Yang and Wensheng Cai and Xueguang Shao", title = "A dynamic lattice searching method with constructed core for optimization of large {Lennard-Jones} clusters", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1427--1433", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20668", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Dai:2007:LRM, author = "Qi Dai and Xiao-Qing Liu and Tian-Ming Wang and Damir Vukicevic", title = "Linear regression model of {DNA} sequences and its application", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1434--1445", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20556", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2007", } @Article{Li:2007:QCS, author = "Qian Shu Li and Yu Xu", title = "A quantum chemistry study: a new kind of boron nitrides", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1446--1455", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20558", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Begue:2007:VAC, author = "Didier Begue and Claude Pouchan", title = "Vibrational anharmonic calculations in solution: {Performance} of various {DFT} approaches", journal = j-J-COMPUT-CHEM, volume = "28", number = "8", pages = "1456--1462", month = jun, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20693", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2007", } @Article{Lin:2007:UPA, author = "Hao Lin and Qian-Zhong Li", title = "Using pseudo amino acid composition to predict protein structural class: {Approached} by incorporating 400 dipeptide components", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1463--1466", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20554", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Li:2007:EPT, author = "Wei-Qi Li and Wei-Quan Tian and Ji-Kang Feng and Zi-Zhong Liu and Ai-Min Ren and Chia-Chung Sun and Yuriko Aoki", title = "Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1467--1475", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20650", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Fedorov:2007:ATB, author = "Dmitri G. Fedorov and Kazuya Ishimura and Toyokazu Ishida and Kazuo Kitaura and Peter Pulay and Shigeru Nagase", title = "Accuracy of the three-body fragment molecular orbital method applied to {M{\o}ller--Plesset} perturbation theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1476--1484", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20645", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Woodcock:2007:IQC, author = "H. Lee {Woodcock III} and Milan Hodo{\v{s}}{\v{c}}ek and Andrew T. B. Gilbert and Peter M. W. Gill and Henry F. {Schaefer III} and Bernard R. Brooks", title = "Interfacing {Q-Chem} and {CHARMM} to perform {QM\slash MM} reaction path calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1485--1502", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20587", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Mar 2007", } @Article{Raub:2007:QCI, author = "Stephan Raub and Christel M. Marian", title = "Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1503--1515", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20673", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Vila:2007:AMI, author = "Antonio Vila and Ricardo A. Mosquera", title = "Atoms in molecules interpretation of the anomeric effect in the {O\bond{}C\bond{}O} unit", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1516--1530", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20585", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Waller:2007:VCG, author = "Mark P. Waller and Michael B{\"u}hl", title = "Vibrational corrections to geometries of transition metal complexes from density functional theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1531--1537", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20678", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2007", } @Article{Nakagawa:2007:PMP, author = "Setsuko Nakagawa", title = "Polarizable model potential function for nucleic acid bases", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1538--1550", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20643", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Swart:2007:ELN, author = "Marcel Swart and Miquel Sol{\`a} and F. Matthias Bickelhaupt", title = "Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1551--1560", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20653", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Yamabe:2007:TSR, author = "Shinichi Yamabe and Noriko Tsuchida and Shoko Yamazaki", title = "Theoretical study of the role of solvent {H$_2$O} in neopentyl and pinacol rearrangements", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1561--1571", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20690", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Zwier:2007:HMD, author = "Matthew C. Zwier and Justin M. Shorb and Brent P. Krueger", title = "Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: {Evaluation} of simulation parameters", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1572--1581", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20662", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Lee:2007:DIC, author = "Edmond P. F. Lee and John M. Dyke and Wan-Ki Chow and Foo-Tim Chau and Daniel K. W. Mok", title = "{DFT} and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-{H} heptafluoropropane and {CF$_3$Br}", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1582--1592", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20695", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2007", } @Article{Gront:2007:BBQ, author = "Dominik Gront and Sebastian Kmiecik and Andrzej Kolinski", title = "Backbone building from quadrilaterals: a fast and accurate algorithm for protein backbone reconstruction from alpha carbon coordinates", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1593--1597", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20624", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Isayev:2007:TCC, author = "Olexandr Isayev and Leonid Gorb and Jerzy Leszczynski", title = "Theoretical calculations: {Can Gibbs} free energy for intermolecular complexes be predicted efficiently and accurately?", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1598--1609", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20696", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2007", } @Article{Crawford:2007:POS, author = "T. Daniel Crawford and C. David Sherrill and Edward F. Valeev and Justin T. Fermann and Rollin A. King and Matthew L. Leininger and Shawn T. Brown and Curtis L. Janssen and Edward T. Seidl and Joseph P. Kenny and Wesley D. Allen", title = "{PSI3}: an open-source {Ab Initio} electronic structure package", journal = j-J-COMPUT-CHEM, volume = "28", number = "9", pages = "1610--1616", day = "15", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20573", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2007", } @Article{Danecek:2007:CNS, author = "Petr Dan{\u{e}}{\v{c}}ek and Petr Bou{\v{r}}", title = "Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1617--1624", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20654", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2007", } @Article{Mandado:2007:CGT, author = "Marcos Mandado and Mar{\'\i}a J. Gonz{\'a}lez-Moa and Ricardo A. Mosquera", title = "Chemical graph theory and $n$-center electron delocalization indices: a study on polycyclic aromatic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1625--1633", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20647", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Faraldo-Gomez:2007:CCE, author = "Jos{\'e} D. Faraldo-G{\'o}mez and Beno{\^\i}t Roux", title = "Characterization of conformational equilibria through {Hamiltonian} and temperature replica-exchange simulations: {Assessing} entropic and environmental effects", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1634--1647", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20652", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Jagielska:2007:OIH, author = "Anna Jagielska and Jeffrey Skolnick", title = "Origin of intrinsic $3_{10}$-helix versus strand stability in homopolypeptides and its implications for the accuracy of the {AMBER} force field", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1648--1657", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Li:2007:TSV, author = "Yongjian Li and Jian Wan and Xin Xu", title = "Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster--configuration interaction method", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1658--1667", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20555", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Latek:2007:PSP, author = "Dorota Latek and Dariusz Ekonomiuk and Andrzej Kolinski", title = "Protein structure prediction: {Combining} de novo modeling with sparse experimental data", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1668--1676", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20657", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Li:2007:SEP, author = "Ying Li and Di Wu and Zhi-Ru Li and Chia-Chung Sun", title = "Structural and electronic properties of boron-doped lithium clusters: ab initio and {DFT} studies", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1677--1684", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20637", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Alexeev:2007:PDD, author = "Yuri Alexeev and Michael W. Schmidt and Theresa L. Windus and Mark S. Gordon", title = "A parallel distributed data {CPHF} algorithm for analytic {Hessians}", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1685--1694", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20633", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Larin:2007:QSE, author = "A. V. Larin and W. J. Mortier and D. P. Vercauteren", title = "Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with {DFT} methods", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1695--1703", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20660", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Fatmi:2007:QMC, author = "M. Qaiser Fatmi and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Quantum mechanical charge field molecular dynamics simulation of the {TiO$^{2+}$} ion in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1704--1710", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20659", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Ballester:2007:USR, author = "Pedro J. Ballester and W. Graham Richards", title = "Ultrafast shape recognition to search compound databases for similar molecular shapes", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1711--1723", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20681", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Braga:2007:MDS, author = "S. F. Braga and D. S. Galv{\~a}o", title = "Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1724--1734", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20684", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Chidthong:2007:ESP, author = "Rungtiwa Chidthong and Supa Hannongbua and Adelia J. A. Aquino and Peter Wolschann and Hans Lischka", title = "Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on {TD-DFT} investigation", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1735--1742", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20685", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2007", } @Article{Curco:2007:CTM, author = "David Curc{\'o} and Carlos Alem{\'a}n", title = "Computational tool to model the packing of polycyclic chains: {Structural} analysis of amorphous polythiophene", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1743--1749", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20687", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2007", } @Article{Komeiji:2007:CPE, author = "Yuto Komeiji and Toyokazu Ishida and Dmitri G. Fedorov and Kazuo Kitaura", title = "Change in a protein's electronic structure induced by an explicit solvent: an ab initio fragment molecular orbital study of ubiquitin", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1750--1762", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20686", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2007", } @Article{Eslami:2007:MDS, author = "Hossein Eslami and Florian M{\"u}ller-Plathe", title = "Molecular dynamics simulation in the grand canonical ensemble", journal = j-J-COMPUT-CHEM, volume = "28", number = "10", pages = "1763--1773", day = "30", month = jul, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20689", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Brooks:2007:LE, author = "Charles L. {Brooks III} and Gernot Frenking and Shigeyoshi Sakaki", title = "Letter from the {Editors}", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1775--1775", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20791", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2007", } @Article{So:2007:VEE, author = "Remmick So and Saman Alavi", title = "Vertical excitation energies for ribose and deoxyribose nucleosides", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1776--1782", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20699", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Bohm:2007:IER, author = "Stanislav B{\"o}hm and Otto Exner", title = "Inductive effects in radicals calculated from {DFT} energies; substituted bicyclo[2.2.2]octan-1-yloxy radicals", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1783--1789", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20694", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Gu:2007:IGQ, author = "Jiande Gu and Jing Wang and Jerzy Leszczynski", title = "Iso-guanine quintet complexes coordinated by mono valent cations {(Na$^+$, K$^+$, Rb$^+$, and Cs$^+$)}", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1790--1795", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20623", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Mar 2007", } @Article{Mckee:2007:MHE, author = "Michael L. Mckee", title = "Modeling hydrogen evolution from the {Fe$_4$S$_4$} and {Fe$_8$S$_9$X (X = N, C)} clusters. {Can} a {FeS} high-spin cluster serve as a surrogate for the {FeMo} cofactor?", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1796--1808", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20636", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2007", } @Article{Chuang:2007:CRC, author = "Yao-Yuan Chuang", title = "Calculating rate constants with updated {Hessians} using variational transition state theory with multidimensional tunneling", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1809--1816", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Maul:2007:DSU, author = "R. Maul and F. Ortmann and M. Preuss and K. Hannewald and F. Bechstedt", title = "{DFT} studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1817--1833", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20683", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Mar 2007", } @Article{Quapp:2007:FTS, author = "Wolfgang Quapp", title = "Finding the transition state without initial guess: the growing string method for {Newton} trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1834--1847", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20688", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2007", } @Article{Zhang:2007:EPW, author = "Tian Zhang and Haoping Zheng and Shu Yan", title = "Equivalent potential of water molecules for electronic structure of glutamic acid", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1848--1857", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Rathinavelan:2007:ETF, author = "Thenmalarchelvi Rathinavelan and Wonpil Im", title = "Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in {NMR} structure determination", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1858--1864", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Levashov:2007:QCP, author = "V. A. Levashov and S. J. L. Billinge and M. F. Thorpe", title = "Quantum correction to the pair distribution function", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1865--1882", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Sun:2007:CSE, author = "Yu Sun and Brian N. Dominy and Robert A. Latour", title = "Comparison of solvation-effect methods for the simulation of peptide interactions with a hydrophobic surface", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1883--1892", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20716", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Tsipis:2007:GFE, author = "Constantinos A. Tsipis and Ioannis G. Depastas and Christos E. Kefalidis", title = "Growth format, electronic architecture, magnetic, and optical properties of aromatic cyclo-{Cu$_3$Au$_3$} homotops", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1893--1908", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20715", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Cruz-Monteagudo:2007:CCD, author = "Maykel Cruz-Monteagudo and Humberto Gonz{\'a}lez-D{\'\i}az and Guillerm{\'\i}n Ag{\"u}ero-Chap{\'\i}n and Lourdes Santana and Fernanda Borges and Elena Rosa Dom{\'\i}nguez and Gianni Podda and Eugenio Uriarte", title = "Computational chemistry development of a unified free energy {Markov} model for the distribution of 1300 chemicals to 38 different environmental or biological systems", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1909--1923", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20730", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{VanDamme:2007:NCP, author = "Sofie {Van Damme} and Patrick Bultinck", title = "A new computer program for {QSAR-analysis}: {ARTE-QSAR}", journal = j-J-COMPUT-CHEM, volume = "28", number = "11", pages = "1924--1928", month = aug, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20664", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Mar 2007", } @Article{Curco:2007:CGP, author = "David Curc{\'o} and Carlos Alem{\'a}n", title = "Coarse-graining: a procedure to generate equilibrated and relaxed models of amorphous polymers", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1929--1935", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20723", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Berente:2007:CEE, author = "Imre Berente and Eszter Czinki and G{\'a}bor N{\'a}ray-szab{\'o}", title = "A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1936--1942", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20676", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Porwal:2007:PSP, author = "Gaurav Porwal and Swapnil Jain and S. Dhilly Babu and Deepak Singh and Hemant Nanavati and Santosh Noronha", title = "Protein structure prediction aided by geometrical and probabilistic constraints", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1943--1952", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20736", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Jung:2007:FES, author = "Yousung Jung and Yihan Shao and Martin Head-Gordon", title = "Fast evaluation of scaled opposite spin second-order {M{\o}ller--Plesset} correlation energies using auxiliary basis expansions and exploiting sparsity", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1953--1964", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20590", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2007", } @Article{Gould:2007:CIQ, author = "Ian R. Gould and Hoda Abdel-Aal Bettley and Richard A. Bryce", title = "Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1965--1973", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20738", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2007", } @Article{Rychkov:2007:JNA, author = "Georgy Rychkov and Michael Petukhov", title = "Joint neighbors approximation of macromolecular solvent accessible surface area", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1974--1989", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20550", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2007", } @Article{Gonzalez-Diaz:2007:CCC, author = "Humberto Gonz{\'a}lez-D{\'\i}az and Yunierkis P{\'e}rez-Castillo and Gianni Podda and Eugenio Uriarte", title = "Computational chemistry comparison of stable\slash nonstable protein mutants classification models based on {$3$D} and topological indices", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1990--1995", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20700", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Moad:2007:NVD, author = "Andrew J. Moad and Charles W. Moad and John M. Perry and Ronald D. Wampler and G. Scott Goeken and Nathan J. Begue and Tian Shen and Randy Heiland and Garth J. Simpson", title = "{NLOPredict}: Visualization and data analysis software for nonlinear optics", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "1996--2002", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Akama:2007:IDC, author = "Tomoko Akama and Masato Kobayashi and Hiromi Nakai", title = "Implementation of divide-and-conquer method including {Hartree--Fock} exchange interaction", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2003--2012", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2007", } @Article{Bachler:2007:ONA, author = "Vinzenz Bachler", title = "Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding {CASSCF} wave functions into localized bonding schemes and their weights", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2013--2019", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20718", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2007", } @Article{Nikitin:2007:NSS, author = "Alexei M. Nikitin and Alexander P. Lyubartsev", title = "New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2020--2026", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20721", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Zeng:2007:EAH, author = "T. Zeng and Z. Jamshidi and H. Mori and E. Miyoshi and M. Klobukowski", title = "Electron affinities of heavier phosphoryl and thiophosphoryl halides {APX$_3$ (A = O, S and X = Br, I)}", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2027--2033", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20726", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2007", } @Article{Ishimura:2007:NPA, author = "Kazuya Ishimura and Peter Pulay and Shigeru Nagase", title = "New parallel algorithm for {MP2} energy gradient calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2034--2042", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20731", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Du:2007:PRD, author = "Qi-Shi Du and Ri-Bo Huang and Yu-Tuo Wei and Cheng-Hua Wang and Kuo-Chen Chou", title = "Peptide reagent design based on physical and chemical properties of amino acid residues", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2043--2050", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20732", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Jojart:2007:PGA, author = "Bal{\'a}zs J{\'o}j{\'a}rt and Tam{\'a}s A. Martinek", title = "Performance of the general {AMBER} force field in modeling aqueous {POPC} membrane bilayers", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2051--2058", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20748", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2007", } @Article{Wroblewska:2007:CPB, author = "Liliana Wroblewska and Jeffrey Skolnick", title = "Can a physics-based, all-atom potential find a protein's native structure among misfolded structures? {I}. {Large} scale {AMBER} benchmarking", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2059--2066", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20720", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2007", } @Article{Imamura:2007:DCE, author = "Yutaka Imamura and Takao Otsuka and Hiromi Nakai", title = "Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2067--2074", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20724", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2007", } @Article{Kutzner:2007:SPG, author = "Carsten Kutzner and David {Van Der Spoel} and Martin Fechner and Erik Lindahl and Udo W. Schmitt and Bert L. {De Groot} and Helmut Grubm{\"u}ller", title = "Speeding up parallel {GROMACS} on high-latency networks", journal = j-J-COMPUT-CHEM, volume = "28", number = "12", pages = "2075--2084", month = sep, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2007", } @Article{Ferrante:2007:TSI, author = "Francesco Ferrante and Gianfranco {La Manna}", title = "Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2085--2090", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20677", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Chen:2007:SEO, author = "Run-Feng Chen and Chao Zheng and Qu-Li Fan and Wei Huang", title = "Structural, electronic, and optical properties of 9-heterofluorenes: a quantum chemical study", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2091--2101", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20591", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Gonzalez:2007:AERa, author = "Javier Gonz{\'a}lez and Xavier Gim{\'e}nez and Josep Maria Bofill", title = "Algorithm to evaluate rate constants for polyatomic chemical reactions. {I}. {Theory} and computational details", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2102--2110", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20728", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Gonzalez:2007:AERb, author = "Javier Gonz{\'a}lez and Xavier Gim{\'e}nez and Josep Maria Bofill", title = "Algorithm to evaluate rate constants for polyatomic chemical reactions. {II}. {Applications}", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2111--2121", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20729", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Yanover:2007:DEE, author = "Chen Yanover and Menachem Fromer and Julia M. Shifman", title = "Dead-end elimination for multistate protein design", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2122--2129", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20661", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Buttingsrud:2007:VCP, author = "B{\aa}rd Buttingsrud and Bj{\o}rn K. Alsberg and Per-Olof {\AA}strand", title = "Validation of critical points in the electron density as descriptors by building quantitative structure--property relationships for the atomic polar tensor", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2130--2139", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20666", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2007", } @Article{Capar:2007:OEE, author = "Mine Ilk Capar and Emine Cebe", title = "Odd--even effects in the homologous series of alkyl-cyanobiphenyl liquid crystals: a molecular dynamic study", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2140--2146", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Zheng:2007:CSS, author = "Jingjing Zheng and Ahmet Altun and Walter Thiel", title = "Common system setup for the entire catalytic cycle of cytochrome {P450$_{cam}$} in quantum mechanical\slash molecular mechanical studies", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2147--2158", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Zanasi:2007:CDN, author = "R. Zanasi and S. Pelloni and P. Lazzeretti", title = "Chiral discrimination via nuclear magnetic shielding polarisabilities from {NMR} spectroscopy: {Theoretical} study of ({R$_a$})-1,3-dimethylallene, (2 {R})-2-methyloxirane, and (2 {R})- {$N$}-methyloxaziridine", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2159--2163", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Zhu:2007:CIS, author = "Yuanqiang Zhu and Yong Guo and Lidong Zhang and Daiqian Xie", title = "A computational investigation on the sequential rearrangement mechanism of 2-allyl-2,4,5-hexatrienaldehyde involving [1,5]-hydrogen migration and 8$\pi$-electrocyclization", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2164--2169", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Porta:2007:CMM, author = "Josep M. Porta and Llu{\'\i}s Ros and Federico Thomas and Francesc Corcho and Josep Cant{\'o} and Juan Jes{\'u}s P{\'e}rez", title = "Complete maps of molecular-loop conformational spaces", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2170--2189", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20733", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Cheng:2007:ESC, author = "L. Cheng and M. Y. Wang and Z. J. Wu and Z. M. Su", title = "Electronic structures and chemical bonding in 4d transition metal monohalides", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2190--2202", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20734", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Milani:2007:GAD, author = "G. Milani and F. Milani", title = "Genetic algorithm for the determination of binodal curves in ternary systems polymer--liquid(1)--liquid(2) and polymer(1)--polymer(2)--solvent", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2203--2215", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20735", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Vilar:2007:IDS, author = "Santiago Vilar and M. Carmen Villaverde and Fredy Sussman", title = "Inhibitor docking screened by the modified {SAFE\_p} scoring function: {Application} to cyclic urea {HIV-1 PR} inhibitors", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2216--2225", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20741", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Budzelaar:2007:GOU, author = "Peter H. M. Budzelaar", title = "Geometry optimization using generalized, chemically meaningful constraints", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2226--2236", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20740", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2007", } @Article{Fukuzawa:2007:III, author = "Kaori Fukuzawa and Yuto Komeiji and Yuji Mochizuki and Akifumi Kato and Tatsuya Nakano and Shigenori Tanaka", title = "Intra- and intermolecular interactions between cyclic-{AMP} receptor protein and {DNA}: ab initio fragment molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "28", number = "13", pages = "2237--2239", month = oct, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2007", } @Article{Bui:2007:WAM, author = "Huynh-Hoa Bui and Alexandra J. Schiewe and Ian S. Haworth", title = "{WATGEN}: an algorithm for modeling water networks at protein--protein interfaces", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2241--2251", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20751", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Pykavy:2007:SQC, author = "Mikhail Pykavy and Christoph {Van W{\"u}llen}", title = "A systematic quantum chemical investigation of the {C H} bond activation in methane by gas phase vanadium oxide cation {VO$^+$}", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2252--2259", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20584", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2007", } @Article{Zhang:2007:SEG, author = "Guiling Zhang and Hui Zhang and Miao Sun and Yanhong Liu and Xiaohong Pang and Xiaoyang Yu and Bo Liu and Zesheng Li", title = "Substitution effect on the geometry and electronic structure of the ferrocene", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2260--2274", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20629", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2007", } @Article{Piacenza:2007:CQC, author = "M. Piacenza and I. Hyla-Kryspin and S. Grimme", title = "A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2275--2285", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2007", } @Article{Zou:2007:TSL, author = "Wenli Zou and Wenjian Liu", title = "Theoretical study on the low-lying electronic states of {NiH} and {NiAt}", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2286--2298", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20742", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Schreiber:2007:SBA, author = "Marko Schreiber and Leticia Gonz{\'a}lez", title = "Structure and bonding of {Ag(I)--DNA} base complexes and {Ag(I)}--adenine--cytosine mispairs: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2299--2308", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20743", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Kent:2007:EAF, author = "David R. {Kent IV} and Richard P. Muller and Amos G. Anderson and William A. {Goddard III} and Michael T. Feldmann", title = "Efficient algorithm for ``on-the-fly'' error analysis of local or distributed serially correlated data", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2309--2316", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20746", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2007", } @Article{Henn:2007:CIM, author = "Julian Henn and Dirk Leusser and Dietmar Stalke", title = "Chemical interpretation of molecular electron density distributions", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2317--2324", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20747", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2007", } @Article{Kloppmann:2007:EDE, author = "Edda Kloppmann and G. Matthias Ullmann and Torsten Becker", title = "An extended dead-end elimination algorithm to determine gap-free lists of low energy states", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2325--2335", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20749", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Yu:2007:PRI, author = "Xinliang Yu and Bing Yi and Xueye Wang", title = "Prediction of refractive index of vinyl polymers by using density functional theory", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2336--2341", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20752", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2007", } @Article{Zhang:2007:NID, author = "Xizhen Zhang and Jiawei Luo and Li Yang", title = "New invariant of {DNA} sequence based on {$3$DD}-curves and its application on phylogeny", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2342--2346", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20760", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2007", } @Article{Hu:2007:WSB, author = "Zengjian Hu and William Southerland", title = "{Windock}: Structure-based drug discovery on {Windows}-based {PCs}", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2347--2351", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20756", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2007", } @Article{Ekanayake:2007:MTS, author = "Kaushalya S. Ekanayake and Pierre R. Lebreton", title = "Model transition states for methane diazonium ion methylation of guanine runs in oligomeric {DNA}", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2352--2365", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20754", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2007", } @Article{Nifosi:2007:VSS, author = "Riccardo Nifos{\'\i} and Pietro Amat and Valentina Tozzini", title = "Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: a density functional study", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2366--2377", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20764", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2007", } @Article{Chowdry:2007:OOL, author = "Arnab B. Chowdry and Kimberly A. Reynolds and Melinda S. Hanes and Mark Voorhies and Navin Pokala and Tracy M. Handel", title = "An object-oriented library for computational protein design", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2378--2388", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20727", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2007", } @Article{Ruedenberg:2007:EWD, author = "Klaus Ruedenberg and Michael W. Schmidt", title = "Erratum: {Why does electron sharing lead to covalent bonding? A variational analysis}", journal = j-J-COMPUT-CHEM, volume = "28", number = "14", pages = "2389--2389", day = "15", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20762", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Ruedenberg:2007:WDE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2007", } @Article{Chen:2007:MMM, author = "Kuo-Hsiang Chen and Jenn-Huei Lii and Yi Fan and Norman L. Allinger", title = "Molecular mechanics {(MM4)} study of amines", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2391--2412", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20737", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2007", } @Article{Zhou:2007:NSE, author = "Congyi Zhou and Changming Nie and Shan Li and Zhonghai Li", title = "A novel semi-empirical topological descriptor {Nt} and the application to study on {QSPR\slash QSAR}", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2413--2423", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20540", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2007", } @Article{Anjima:2007:RMC, author = "Hidenori Anjima and Shinya Tsukamoto and Hirotoshi Mori and Masaki Mine and Mariusz Klobukowski and Eisaku Miyoshi", title = "Revised model core potentials of $s$-block elements", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2424--2430", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2007", } @Article{Wu:2007:SSC, author = "Anan Wu and Ying Zhang and Xin Xu and Yijing Yan", title = "Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: the density functional models", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2431--2442", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20641", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2007", } @Article{Hasegawa:2007:ESG, author = "Jun-Ya Hasegawa and Kazuhiro Fujimoto and Ben Swerts and Tomoo Miyahara and Hiroshi Nakatsuji", title = "Excited states of {GFP} chromophore and active site studied by the {SAC--CI} method: {Effect} of protein-environment and mutations", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2443--2452", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20667", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2007", } @Article{Fischer:2007:IBC, author = "Alexander Fischer and Sonja Waldhausen and Illia Horenko and Eike Meerbach and Christof Sch{\"u}tte", title = "Identification of biomolecular conformations from incomplete torsion angle observations by hidden {Markov} models", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2453--2464", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20692", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Aug 2007", } @Article{Slepoy:2007:SGO, author = "A. Slepoy and M. D. Peters and A. P. Thompson", title = "Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2465--2471", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Kan:2007:TIP, author = "Wei Kan and Hai-Tao Yu and Hong-Gang Fu and Yi-Qun Wu", title = "Theoretical investigation on the protonation reactions and products of the stable {[N,C,C,S]} isomers", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2472--2482", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20719", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2007", } @Article{Duca:2007:IID, author = "D. Duca and G. Barone and S. Giuffrida and Zs. Varga", title = "{IDEA}: {Interface} dynamics and energetics algorithm", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2483--2499", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20722", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2007", } @Article{Liu:2007:SEO, author = "Yan-Ling Liu and Ji-Kang Feng and Ai-Min Ren", title = "Structural, electronic, and optical properties of phosphole-containing $\pi$-conjugated oligomers for light-emitting diodes", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2500--2509", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20753", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2007", } @Article{Palermo:2007:EAB, author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Michael C. Owen and R. F. Murphy and S{\'a}ndor Lovas", title = "Erratum: {Aromatic-backbone interactions in model $\alpha$-helical peptides}", journal = j-J-COMPUT-CHEM, volume = "28", number = "15", pages = "2510--2510", day = "30", month = nov, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20837", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Palermo:2007:ABI}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2007", } @Article{Noro:2007:RCB, author = "Takeshi Noro and Masahiro Sekiya and You Osanai and Toshikatsu Koga and Hisashi Matsuyama", title = "Relativistic correlating basis sets for actinide atoms from {$_{90}$Th} to {$_{103}$Lr}", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2511--2516", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20537", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2007", } @Article{Wang:2007:IDD, author = "Ying Wang and Jing-Yao Liu and Ze-Sheng Li", title = "Ab initio direct dynamics studies on the reactions of chlorine atom with {CH$_{3 - n}$F$_n$CH$_2$OH ($n = 1$--$3$)}", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2517--2530", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20663", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2007", } @Article{Rubensson:2007:HSM, author = "Emanuel H. Rubensson and Elias Rudberg and Pawe{\l} Sa{\l}ek", title = "A hierarchic sparse matrix data structure for large-scale {Hartree--Fock\slash Kohn--Sham} calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2531--2537", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20691", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2007", } @Article{Kar:2007:SSB, author = "Parimal Kar and Yanjie Wei and Ulrich H. E. Hansmann and Siegfried H{\"o}finger", title = "Systematic study of the boundary composition in {Poisson Boltzmann} calculations", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2538--2544", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20698", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2007", } @Article{Liu:2007:NCC, author = "Xiaoqing Liu and Zhilong Xiu and Xiaohui Li", title = "Numerical characterization of the conformation of cyclic peptides and its application", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2545--2551", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20744", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2007", } @Article{Verma:2007:AAN, author = "Abhinav Verma and Srinivasa M. Gopal and Jung S. Oh and Kyu H. Lee and Wolfgang Wenzel", title = "All-atom de novo protein folding with a scalable evolutionary algorithm", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2552--2558", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20750", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2007", } @Article{Perez-Jimenez:2007:MMW, author = "{\'A}ngel J. P{\'e}rez-Jim{\'e}nez and Jos{\'e} M. P{\'e}rez-Jord{\'a} and Ib{\'e}rio de P. R. Moreira and Francesc Illas", title = "Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2559--2568", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20757", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2007", } @Article{Salek:2007:SCP, author = "Pawe{\l} Sa{\l}ek and Andreas Hesselmann", title = "A self-contained and portable density functional theory library for use in {Ab Initio} quantum chemistry programs", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2569--2575", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20758", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2007", } @Article{Hamacher:2007:ITM, author = "K. Hamacher", title = "Information theoretical measures to analyze trajectories in rational molecular design", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2576--2580", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20759", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2007", } @Article{Baker:2007:PDG, author = "Jon Baker and Krzysztof Wolinski and Peter Pulay", title = "Parallel {DFT} gradients using the {Fourier Transform Coulomb} method", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2581--2588", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20765", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2007", } @Article{Heringer:2007:AES, author = "D. Heringer and T. A. Niehaus and M. Wanko and Th. Frauenheim", title = "Analytical excited state forces for the time-dependent density-functional tight-binding method", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2589--2601", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20697", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Heringer:2012:EAE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Rafat:2007:VIQ, author = "M. Rafat and P. L. A. Popelier", title = "Visualization and integration of quantum topological atoms by spatial discretization into finite elements", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2602--2617", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20767", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2007", } @Article{Stone:2007:AMM, author = "John E. Stone and James C. Phillips and Peter L. Freddolino and David J. Hardy and Leonardo G. Trabuco and Klaus Schulten", title = "Accelerating molecular modeling applications with graphics processors", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2618--2640", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20829", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2007", } @Article{VanMourik:2008:CAB, author = "Tanja {Van Mourik}", title = "Comment on {``Aromatic-Backbone Interactions in Model $\alpha$-Helical Peptides'' [Palermo et al., J. Comput Chem 2007, {\bf 28}, 1208]}", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "1--3", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20869", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Ceccarelli:2003:IFF} and reply \cite{Csontos:2008:RCA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2007", } @Article{Csontos:2008:RCA, author = "J{\'o}zsef Csontos and Nicholas Y. Palermo and Richard F. Murphy and S{\'a}ndor Lovas", title = "Reply to {``Comment on Aromatic-Backbone Interactions in Model $\alpha$-Helical Peptides''}", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "4--7", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20868", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{VanMourik:2008:CAB}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2007", } @Article{Feldmann:2008:MWB, author = "Michael T. Feldmann and Julian C. Cummings and David R. {Kent IV} and Richard P. Muller and William A. {Goddard III}", title = "Manager--worker-based model for the parallelization of quantum {Monte Carlo} on heterogeneous and homogeneous networks", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "8--16", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20836", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2007", } @Article{Song:2008:MMP, author = "Kun Song and Viktor Hornak and Carlos {De Los Santos} and Arthur P. Grollman and Carlos Simmerling", title = "Molecular mechanics parameters for the {FapydG DNA} lesion", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "17--23", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20625", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2007", } @Article{Rosso:2008:SDP, author = "Lula Rosso and Ian R. Gould", title = "Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "24--37", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20675", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2007", } @Article{Spiegel:2008:PAB, author = "Katrin Spiegel and Alessandra Magistrato and Patrick Maurer and Paolo Ruggerone and Ursula Rothlisberger and Paolo Carloni and Jan Reedijk and Michael L. Klein", title = "Parameterization of azole-bridged dinuclear platinum anticancer drugs via a {QM\slash MM} force matching procedure", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "38--49", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20739", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2007", } @Article{Milgram:2008:SIK, author = "R. J. Milgram and Guanfeng Liu and J. C. Latombe", title = "On the structure of the inverse kinematics map of a fragment of protein backbone", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "50--68", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20755", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2007", } @Article{Rodriguez-Ropero:2008:ICS, author = "Francisco Rodr{\'\i}guez-Ropero and Jordi Casanovas and Carlos Alem{\'a}n", title = "Ab initio calculations on $\pi$-stacked thiophene dimer, trimer, and tetramer: {Structure}, interaction energy, cooperative effects, and intermolecular electronic parameters", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "69--78", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20763", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2007", } @Article{Kovalyov:2008:SSP, author = "Evgenii V. Kovalyov and Vladimir I. Elokhin and Aleksandr V. Myshlyavtsev", title = "Stochastic simulation of physicochemical processes performance over supported metal nanoparticles", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "79--86", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20766", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2007", } @Article{Zhou:2008:HAB, author = "Y. C. Zhou and Michael Feig and G. W. Wei", title = "Highly accurate biomolecular electrostatics in continuum dielectric environments", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "87--97", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20769", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2007", } @Article{Jena:2008:RHA, author = "N. R. Jena and P. S. Kushwaha and P. C. Mishra", title = "Reaction of hypochlorous acid with imidazole: {Formation} of 2-chloro- and 2-oxoimidazoles", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "98--107", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20768", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2007", } @Article{Proschak:2008:SPL, author = "Ewgenij Proschak and Matthias Rupp and Swetlana Derksen and Gisbert Schneider", title = "{Shapelets}: {Possibilities} and limitations of shape-based virtual screening", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "108--114", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20770", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2007", } @Article{Kritayakornupong:2008:JTE, author = "Chinapong Kritayakornupong", title = "The {Jahn--Teller} effect of the {Cr$^{2+}$} ion in aqueous solution: ab initio {QM\slash MM} molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "115--121", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20771", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2007", } @Article{Praprotnik:2008:NAA, author = "Matej Praprotnik and Stanko Ho{\v{c}}evar and Milan Hodo{\v{s}}{\v{c}}ek and Matej Penca and Du{\v{s}}anka Jane{\v{z}}i{\v{c}}", title = "New all-atom force field for molecular dynamics simulation of an {AlPO$_4$-34} molecular sieve", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "122--129", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20774", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2007", } @Article{Larin:2008:EFC, author = "A. V. Larin and D. N. Trubnikov and D. P. Vercauteren", title = "Electric field convergence versus atomic basis sets in all-siliceous zeolites", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "130--138", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20775", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2007", } @Article{Galvan:2008:IEN, author = "Ignacio Fdez. Galv{\'a}n and Martin J. Field", title = "Improving the efficiency of the {NEB} reaction path finding algorithm", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "139--143", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20780", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2007", } @Article{Porta:2008:CMM, author = "Josep M. Porta and Llu{\'\i}s Ros and Federico Thomas and Francesc Corcho and Josep Cant{\'o} and Juan Jes{\'u}s P{\'e}rez", title = "Complete maps of molecular-loop conformational spaces", journal = j-J-COMPUT-CHEM, volume = "29", number = "1", pages = "144--155", day = "15", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20863", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2007", } @Article{Christen:2008:SSD, author = "Markus Christen and Wilfred F. van Gunsteren", title = "On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: a review", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "157--166", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20725", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2007", } @Article{Weigend:2008:HFE, author = "Florian Weigend", title = "{Hartree--Fock} exchange fitting basis sets for {H} to {Rn}", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "167--175", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Zhu:2008:ISE, author = "Weihua Zhu and Heming Xiao", title = "Ab initio study of electronic structure and optical properties of heavy-metal azides: {TlN$_3$}, {AgN$_3$}, and {CuN$_3$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "176--184", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20682", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2007", } @Article{Schultz:2008:BAD, author = "Nathan E. Schultz and Yan Zhao and Donald G. Truhlar", title = "Benchmarking approximate density functional theory for $s/d$ excitation energies in $3d$ transition metal cations", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "185--189", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20717", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Pinsky:2008:SOM, author = "Mark Pinsky and David Casanova and Pere Alemany and Santiago Alvarez and David Avnir and Chaim Dryzun and Ziv Kizner and Alexander Sterkin", title = "Symmetry operation measures", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "190--197", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20772", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2007", } @Article{Ma:2008:SOA, author = "Jian-Yi Ma and Jing-Bo Wang and Xiang-Yuan Li and Yao Huang and Quan Zhu and Ke-Xiang Fu", title = "A study on orientation and absorption spectrum of interfacial molecules by using continuum model", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "198--210", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20773", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2007", } @Article{Du:2008:MFT, author = "Qi-Shi Du and Ri-Bo Huang and Yu-Tuo Wei and Li-Qin Du and Kuo-Chen Chou", title = "Multiple field three dimensional quantitative structure--activity relationship {(MF-3D-QSAR)}", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "211--219", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20776", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2007", } @Article{Tarasov:2008:NCM, author = "D. N. Tarasov and R. P. Tiger", title = "Numerical computations of molecular reactions in associated systems caused by the formation of fractal structures", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "220--224", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20778", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2007", } @Article{Inada:2008:ENB, author = "Yasuji Inada and Hideo Orita", title = "Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: {Evidence} of small basis set superposition error compared to {Gaussian} basis sets", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "225--232", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20782", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Oncak:2008:ESP, author = "Milan On{\v{c}}{\'a}k and Martin Srnec", title = "Electronic structure and physical properties of {M$_i$ X$_i$} clusters {(M = B, Al; X = N, P; i = 1, 2, 3)}: ab initio study", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "233--246", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20781", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Yang:2008:DDS, author = "Jing Yang and Qian Shu Li and Shaowen Zhang", title = "Direct dynamics study on the reaction of acetaldehyde with ozone", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "247--255", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20783", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2007", } @Article{Liu:2008:ETS, author = "Kun Liu and Wensheng Bian", title = "Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "256--265", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20785", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2007", } @Article{Hemmateenejad:2008:AQT, author = "Bahram Hemmateenejad and Afshan Mohajeri", title = "Application of quantum topological molecular similarity descriptors in {QSPR} study of the {O}-methylation of substituted phenols", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "266--274", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20787", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2007", } @Article{Ding:2008:EBF, author = "Yun Ding and Ye Mei and John Z. H. Zhang and Fu-Ming Tao", title = "Efficient bond function basis set for $\pi$-$\pi$ interaction energies", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "275--279", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20788", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Zamora:2008:RIC, author = "Miguel A. Zamora and Fernando D. Suvire and Ricardo D. Enriz", title = "Ring inversion in 1,4,7 cyclononatriene and analogues: ab initio and {DFT} calculations and topological analysis", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "280--290", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20789", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2007", } @Article{Wei:2008:ATM, author = "Y. Wei and T. Singer and H. Mayr and G. N. Sastry and H. Zipse", title = "Assessment of theoretical methods for the calculation of methyl cation affinities", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "291--297", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20790", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2007", } @Article{McDowell:2008:CSS, author = "Sean A. C. McDowell", title = "A comparative study of some red- and blue-shifted linear {H}-bonded complexes of {N$_2$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "298--305", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20792", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2007", } @Article{Zerara:2008:PCP, author = "Mohamed Zerara", title = "{pyVib}, a computer program for the analysis of infrared and {Raman} optical activity", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "306--311", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20784", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{VanZeist:2008:PSY, author = "Willem-Jan {Van Zeist} and C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt", title = "{PyFrag} --- streamlining your reaction path analysis", journal = j-J-COMPUT-CHEM, volume = "29", number = "2", pages = "312--315", day = "30", month = jan, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20786", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2007", } @Article{Alvarez-Ginarte:2008:APR, author = "Yoanna Mar{\'\i}a Alvarez-Ginarte and Yovani Marrero-Ponce and Jos{\'e} Alberto Ruiz-Garc{\'\i}a and Luis Alberto Montero-Cabrera and Jose Manuel Garc{\'\i}a {De La Vega} and Pedro Noheda Marin and Rachel Crespo-Otero and Francisco Torrens Zaragoza and Ram{\'o}n Garc{\'\i}a-Domenech", title = "Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "317--333", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20745", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2007", } @Article{Yasuda:2008:TEI, author = "Koji Yasuda", title = "Two-electron integral evaluation on the graphics processor unit", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "334--342", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20779", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2007", } @Article{Stashans:2008:ESC, author = "Arvids Stashans and Gaston Chamba and Henry Pinto", title = "Electronic structure, chemical bonding, and geometry of pure and {Sr}-doped {CaCO$_3$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "343--349", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20777", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2007", } @Article{Wu:2008:QMS, author = "Ruibo Wu and Zexing Cao", title = "{QM\slash MM} study of catalytic methyl transfer by the {N$^5$}-glutamine {SAM}-dependent methyltransferase and its inhibition by the nitrogen analogue of coenzyme", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "350--357", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20793", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2007", } @Article{Fias:2008:MDI, author = "Stijn Fias and Sofie {Van Damme} and Patrick Bultinck", title = "Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "358--366", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20794", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2007", } @Article{Castillo:2008:BLE, author = "Norberto Castillo and Katherine N. Robertson and S. C. Choi and Russell J. Boyd and Osvald Knop", title = "Bond length and the electron density at the bond critical point: {X\bond{}X}, {Z\bond{}Z}, and {C\bond{}Z} bonds {(X = Li--F, Z = Na--Cl)}", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "367--379", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20795", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2007", } @Article{Bates:2008:MMS, author = "P. W. Bates and G. W. Wei and Shan Zhao", title = "Minimal molecular surfaces and their applications", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "380--391", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20796", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2007", } @Article{Norberg:2008:MRR, author = "Daniel Norberg and Nessima Salhi-Benachenhou", title = "{McLafferty} rearrangement of the radical cations of butanal and 3-fluorobutanal: a theoretical investigation of the concerted and stepwise mechanisms", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "392--406", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20797", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2007", } @Article{Schlund:2008:CAA, author = "Sebastian Schlund and Robert M{\"u}ller and Carsten Gra{\ss}mann and Bernd Engels", title = "Conformational analysis of arginine in gas phase --- a strategy for scanning the potential energy surface effectively", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "407--415", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20798", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2007", } @Article{Frison:2008:CSS, author = "Gilles Frison and Gilles Ohanessian", title = "A comparative study of semiempirical, ab initio, and {DFT} methods in evaluating metal--ligand bond strength, proton affinity, and interactions between first and second shell ligands in {Zn}-biomimetic complexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "416--433", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20800", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2007", } @Article{Gao:2008:EFP, author = "Bin Gao and Jun Jiang and Kai Liu and Ziyu Wu and Wei Lu and Yi Luo", title = "An efficient first-principle approach for electronic structures calculations of nanomaterials", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "434--444", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20799", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2007", } @Article{Wheatley:2008:TDC, author = "Richard J. Wheatley", title = "Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "445--450", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2007", } @Article{Piacenza:2008:TEE, author = "M. Piacenza and F. Della Sala and E. Fabiano and T. Maiolo and G. Gigli", title = "Torsional effects on excitation energies of thiophene derivatives induced by $\beta$-substituents: {Comparison} between time-dependent density functional theory and approximated coupled cluster approaches", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "451--457", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2007", } @Article{Matsubara:2008:IEE, author = "Toshiaki Matsubara and Michel Dupuis and Misako Aida", title = "An insight into the environmental effects of the pocket of the active site of the enzyme. {Ab} initio {ONIOM}-molecular dynamics {(MD)} study on cytosine deaminase", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "458--465", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2007", } @Article{Deng:2008:CTS, author = "Chao Deng and Qiang-Gen Li and Yi Ren and Ning-Bew Wong and San-Yan Chu and Hua-Jie Zhu", title = "A comprehensive theoretical study on the hydrolysis of carbonyl sulfide in the neutral water", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "466--480", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2007", } @Article{Wong:2008:TCM, author = "Bryan M. Wong and Maria M. Fadri and Sumathy Raman", title = "Thermodynamic calculations for molecules with asymmetric internal rotors. {II}. {Application} to the 1,2-dihaloethanes", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "481--487", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2007", } @Article{Ganesh:2008:WWI, author = "V. Ganesh and Ritwik Kavathekar and Anuja Rahalkar and Shridhar R. Gadre", title = "{WebProp}: {Web} interface for ab initio calculation of molecular one-electron properties", journal = j-J-COMPUT-CHEM, volume = "29", number = "3", pages = "488--495", month = feb, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2007", } @Article{Cullen:2008:ADM, author = "John Cullen", title = "An approximate diatomics in molecules formulation of generalized valence bond theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "497--504", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2007", } @Article{Fan:2008:TSF, author = "Xiao-Wei Fan and Xue-Hai Ju", title = "Theoretical studies on four-membered ring compounds with {NF$_2$}, {ONO$_2$}, {N$_3$}, and {NO$_2$} groups", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "505--513", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2007", } @Article{Gao:2008:CQM, author = "Jiali Gao and Kin-Yiu Wong and Dan T. Major", title = "Combined {QM\slash MM} and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "514--522", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2007", } @Article{Pitarch-Ruiz:2008:FCI, author = "J. Pitarch-Ruiz and J. S{\'a}nchez-Mar{\'\i}n and A. M. Velasco", title = "Full configuration interaction calculation of the low lying valence and {Rydberg} states of {BeH}", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "523--532", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2007", } @Article{Cruz-Monteagudo:2008:CCA, author = "Maykel Cruz-Monteagudo and M. Nat{\'a}lia D. S. Cordeiro and Fernanda Borges", title = "Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "533--549", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2007", } @Article{Yang:2008:TSR, author = "Lei Yang and Jing-Yao Liu and Li Wang and Hong-Qing He and Ying Wang and Ze-Sheng Li", title = "Theoretical study of the reactions {CF$_3$CH$_2$OCHF$_2$ + OH\slash Cl} and its product radicals and parent ether ({CH$_3$CH$_2$OCH$_3$}) with {OH}", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "550--561", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2007", } @Article{Kenny:2008:CIE, author = "Joseph P. Kenny and Curtis L. Janssen and Edward F. Valeev and Theresa L. Windus", title = "Components for integral evaluation in quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "562--577", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20815", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2007", } @Article{Forti:2008:EMC, author = "Flavio Forti and Xavier Barril and F. Javier Luque and Modesto Orozco", title = "Extension of the {MST} continuum solvation model to the {RM1} semiempirical {Hamiltonian}", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "578--587", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20814", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2007", } @Article{Contreras:2008:UTS, author = "M. L. Contreras and J. Alvarez and D. Guajardo and R. Rozas", title = "Understanding topological symmetry: a heuristic approach to its determination", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "588--600", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20816", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2007", } @Article{Liu:2008:EBO, author = "Aibing Liu and Steven J. Stuart", title = "Empirical bond-order potential for hydrocarbons: {Adaptive} treatment of {van der Waals} interactions", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "601--611", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2007", } @Article{Honda:2008:ECD, author = "Yasushi Honda and Atsushi Kurihara and Masahiko Hada and Hiroshi Nakatsuji", title = "Excitation and circular dichroism spectra of {(-)-(3a S, 7a S)-2-chalcogena-trans-hydrindans (Ch = S, Se, Te)}: {SAC} and {SAC--CI} calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "612--621", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2007", } @Article{Kirschner:2008:GGB, author = "Karl N. Kirschner and Austin B. Yongye and Sarah M. Tschampel and Jorge Gonz{\'a}lez-Outeiri{\~n}o and Charlisa R. Daniels and B. Lachele Foley and Robert J. Woods", title = "{GLYCAM06}: a generalizable biomolecular force field. {Carbohydrates}", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "622--655", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20820", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2007", } @Article{Gonzalez-Diaz:2008:UQN, author = "Humberto Gonz{\'a}lez-D{\'i}az and Francisco J. Prado-Prado", title = "Unified {QSAR} and network-based computational chemistry approach to antimicrobials, part 1: {Multispecies} activity models for antifungals", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "656--667", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20826", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2007", } @Article{Yang:2008:QCS, author = "Wei Yang and Hugh Nymeyer and Huan-Xiang Zhou and Bernd Berg and Rafael Br{\"u}schweiler", title = "Quantitative computer simulations of biomolecules: a snapshot", journal = j-J-COMPUT-CHEM, volume = "29", number = "4", pages = "668--672", month = mar, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20819", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2007", } @Article{Wittayanarakul:2008:APP, author = "Kitiyaporn Wittayanarakul and Supot Hannongbua and Michael Feig", title = "Accurate prediction of protonation state as a prerequisite for reliable {MM-PB(GB)SA} binding free energy calculations of {HIV-1} protease inhibitors", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "673--685", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20821", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2007", } @Article{Geng:2008:TER, author = "Cai-Yun Geng and Ji-Lai Li and Xu-Ri Huang and Hui-Ling Liu and Zhuo Li and Chia-Chung Sun", title = "Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "686--693", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20824", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2007", } @Article{Robertson:2008:ELR, author = "Alex Robertson and Edgar Luttmann and Vijay S. Pande", title = "Effects of long-range electrostatic forces on simulated protein folding kinetics", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "694--700", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20828", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2007", } @Article{Haberthur:2008:FFA, author = "Urs Haberth{\"u}r and Amedeo Caflisch", title = "{FACTS}: {Fast} analytical continuum treatment of solvation", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "701--715", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20832", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2007", } @Article{Binning:2008:HSV, author = "R. C. {Binning Jr.} and Daniel E. Bacelo", title = "High-spin versus broken symmetry --- effect of {DFT} spin density representation on the geometries of three diiron {(III)} model compounds", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "716--723", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20833", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2007", } @Article{Swart:2008:QQR, author = "Marcel Swart and F. Matthias Bickelhaupt", title = "{QUILD}: {QUantum}-regions interconnected by local descriptions", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "724--734", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20834", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Sep 2007", } @Article{Imamura:2008:CST, author = "Yutaka Imamura and Hiroyoshi Kiryu and Hiromi Nakai", title = "{Colle--Salvetti}-type correction for electron--nucleus correlation in the nuclear orbital plus molecular orbital theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "735--740", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20840", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Sep 2007", } @Article{Whitnell:2008:CMV, author = "Robert M. Whitnell and Dow P. Hurst and Patricia H. Reggio and Frank Guarnieri", title = "Conformational memories with variable bond angles", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "741--752", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20822", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2007", } @Article{Johansson:2008:CPM, author = "Mikael P. Johansson and Ville R. I. Kaila and Liisa Laakkonen", title = "Charge parameterization of the metal centers in cytochrome $c$ oxidase", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "753--767", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20835", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2007", } @Article{Stepanenko:2008:NTS, author = "Svetlana Stepanenko and Bernd Engels", title = "New tabu search based global optimization methods outline of algorithms and study of efficiency", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "768--780", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20830", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2007", } @Article{Zhou:2008:ICS, author = "Zhen Zhou and Jijun Zhao and Paul von Ragu{\'e} Schleyer and Zhongfang Chen", title = "Insertion of {C$_{50}$} into single-walled carbon nanotubes: {Selectivity} in interwall spacing and {C$_{50}$} isomers", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "781--787", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20838", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2007", } @Article{Gallicchio:2008:ARE, author = "Emilio Gallicchio and Ronald M. Levy and Manish Parashar", title = "Asynchronous replica exchange for molecular simulations", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "788--794", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20839", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2007", } @Article{Masetti:2008:MHP, author = "Matteo Masetti and Andrea Cavalli and Maurizio Recanatini", title = "Modeling the {hERG} potassium channel in a phospholipid bilayer: {Molecular} dynamics and drug docking studies", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "795--808", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20842", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2007", } @Article{Ji:2008:TDS, author = "Yue-meng Ji and Xiao-lei Zhao and Jing-yao Liu and Ying Wang and Ze-sheng Li", title = "Theoretical dynamic studies on the reactions of {CH$_3$C(O)CH$_{3 - n}$Cl$_n$ ($n = 0$--$3$)} with the chlorine atom", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "809--819", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20825", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2007", } @Article{Olson:2008:PPL, author = "Mark A. Olson and Michael Feig and Charles L. {Brooks III}", title = "Prediction of protein loop conformations using multiscale modeling methods with physical energy scoring functions", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "820--831", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20827", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2007", } @Article{Mirzaei:2008:CNS, author = "Mahmoud Mirzaei and Nasser L. Hadipour", title = "A computational {NQR} study on the hydrogen-bonded lattice of cytosine-5-acetic acid", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "832--838", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20845", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2007", } @Article{OBoyle:2008:CLP, author = "Noel M. O'Boyle and Adam L. Tenderholt and Karol M. Langner", title = "{{\tt cclib}}: a library for package-independent computational chemistry algorithms", journal = j-J-COMPUT-CHEM, volume = "29", number = "5", pages = "839--845", day = "15", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20823", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2007", } @Article{Grohmann:2008:TRQ, author = "Rainer Grohmann and Torsten Schindler", title = "Toward robust {QSPR} models: {Synergistic} utilization of robust regression and variable elimination", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "847--860", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20831", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Valdes:2008:EIB, author = "Hayd{\'e}e Vald{\'e}s and Vojt{\u{e}}ch Klus{\'a}k and Michal Pito{\u{n}}{\'a}k and Otto Exner and Ivo Star{\'y} and Pavel Hobza and Lubom{\'\i}r Rul{\'\i}{\v{s}}ek", title = "Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: $[n]$helicenes and {Phe-Gly-Phe} tripeptide", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "861--870", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20841", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Miyata:2008:CMD, author = "Tatsuhiko Miyata and Fumio Hirata", title = "Combination of molecular dynamics method and {3D-RISM} theory for conformational sampling of large flexible molecules in solution", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "871--882", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20844", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Shi:2008:PSI, author = "Huancong Shi and David C. Roettger and Allan L. L. East", title = "Photochemistry studied with ab initio orbital-correlation and state-correlation plots: {Classic} cyclobutene ring opening, and the reaction of {N$_2$} with photoexcited {O$_2$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "883--891", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20843", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Bessac:2008:DMR, author = "Fabienne Bessac and Feliu Maseras", title = "{DFT} modeling of reactivity in an ionic liquid: {How} many ion pairs?", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "892--899", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20846", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Kahn:2008:IEF, author = "Kalju Kahn and Iiris Kahn", title = "Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "900--911", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20848", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Chiodo:2008:DSO, author = "Sandro Chiodo and Nino Russo", title = "Determination of spin-orbit coupling contributions in the framework of density functional theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "912--920", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20847", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Jacquemin:2008:RRB, author = "Denis Jacquemin and Eric A. Perp{\'e}te and Ilaria Ciofini and Carlo Adamo", title = "Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "921--925", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20849", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Mak:2008:RCS, author = "C. H. Mak", title = "{RNA} conformational sampling. {I}. {Single}-nucleotide loop closure", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "926--933", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20851", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Duret:2008:SEI, author = "Stefan Duret and Ahmed Bouferguene and Hassan Safouhi", title = "Strategies for an efficient implementation of the {Gauss--Bessel} quadrature for the evaluation of multicenter integral over {STFs}", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "934--944", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20850", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2007", } @Article{Partay:2008:NMD, author = "L{\'\i}via B. P{\'a}rtay and Gy{\"o}rgy Hantal and P{\'a}l Jedlovszky and {\'A}rp{\'a}d Vincze and George Horvai", title = "A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. {Application} to the liquid--vapor interface of water", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "945--956", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20852", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Santoro:2008:CTD, author = "Fabrizio Santoro and Vincenzo Barone and Roberto Improta", title = "Can {TD-DFT} calculations accurately describe the excited states behavior of stacked nucleobases? {The} cytosine dimer as a test case", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "957--964", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20853", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2007", } @Article{Bandyopadhyay:2008:SOA, author = "Deepak Bandyopadhyay and Dimitris K. Agrafiotis", title = "A self-organizing algorithm for molecular alignment and pharmacophore development", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "965--982", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20854", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2007", } @Article{Davis:2008:MMP, author = "Alicia M. Davis and Gary Joanis and Lorena Tribe", title = "Molecular modeling of polymer--clay nanocomposite precursors: {Lysine} in montmorillonite interlayers", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "983--987", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20855", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Nov 2007", } @Article{Mazur:2008:ISS, author = "Grzegorz Mazur", title = "An improved {SCPF} scheme for polarization energy calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "988--993", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20856", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Nov 2007", } @Article{Queralt:2008:AMS, author = "N{\'u}ria Queralt and David Taratiel and Coen de Graaf and Rosa Caballol and Renzo Cimiraglia and Celestino Angeli", title = "On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "994--1003", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20859", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2007", } @Article{Schweizer:2008:LSC, author = "Sabine Schweizer and J{\"o}rg Kussmann and Bernd Doser and Christian Ochsenfeld", title = "Linear-scaling {Cholesky} decomposition", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "1004--1010", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20862", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2007", } @Article{Jacob:2008:FIF, author = "Christoph R. Jacob and Johannes Neugebauer and Lucas Visscher", title = "A flexible implementation of frozen-density embedding for use in multilevel simulations", journal = j-J-COMPUT-CHEM, volume = "29", number = "6", pages = "1011--1018", day = "30", month = apr, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20861", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Nov 2007", } @Article{Walker:2008:IFA, author = "Ross C. Walker and Michael F. Crowley and David A. Case", title = "The implementation of a fast and accurate {QM\slash MM} potential method in {AMBER}", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1019--1031", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20857", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Patil:2008:GCC, author = "Sunil Patil and R. C. Aiyer and K. C. Sharma", title = "Globally convergent computation of chemical equilibrium composition", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1032--1036", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20858", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Lie:2008:DSS, author = "Mette Alstrup Lie and Birgit Schi{\o}tt", title = "A {DFT} study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1037--1047", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20860", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2007", } @Article{Lammers:2008:RFF, author = "Sven Lammers and Stephan Lutz and Markus Meuwly", title = "Reactive force fields for proton transfer dynamics", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1048--1063", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20864", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Torrent-Sucarrat:2008:HKB, author = "Miquel Torrent-Sucarrat and Pedro Salvador and Miquel Sol{\`a} and Paul Geerlings", title = "The hardness kernel as the basis for global and local reactivity indices", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1064--1072", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20866", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Nov 2007", } @Article{Kim:2008:CNG, author = "Woo Youn Kim and Kwang S. Kim", title = "Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium {Green}'s function method at the level of first principles theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1073--1083", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20865", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Holt:2008:IIC, author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m", title = "An intramolecular induction correction model of the molecular dipole moment", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1084--1091", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20867", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Busch:2008:CPD, author = "Marcel Schmidt Am Busch and Anne Lopes and David Mignon and Thomas Simonson", title = "Computational protein design: {Software} implementation, parameter optimization, and performance of a simple model", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1092--1102", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20870", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Schnupf:2008:DCS, author = "Udo Schnupf and Julious L. Willett and Wayne B. Bosma and Frank A. Momany", title = "{DFT} conformational studies of $\alpha$-maltotriose", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1103--1112", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20872", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Prabhu:2008:EII, author = "Ninad V. Prabhu and Manoranjan Panda and Qingyi Yang and Kim A. Sharp", title = "Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1113--1130", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20874", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Hill:2008:GFE, author = "Anthony D. Hill and Peter J. Reilly", title = "A {Gibbs} free energy correlation for automated docking of carbohydrates", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1131--1141", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20873", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Zhong:2008:TSP, author = "Yang Zhong and G. Lee Warren and Sandeep Patel", title = "Thermodynamic and structural properties of methanol--water solutions using nonadditive interaction models", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1142--1152", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20877", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Vizcarra:2008:IPD, author = "Christina L. Vizcarra and Naigong Zhang and Shannon A. Marshall and Ned S. Wingreen and Chen Zeng and Stephen L. Mayo", title = "An improved pairwise decomposable finite-difference {Poisson--Boltzmann} method for computational protein design", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1153--1162", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20878", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Project:2008:PCP, author = "Elad Project and Esther Nachliel and Menachem Gutman", title = "Parameterization of {Ca$^{+2}$}--protein interactions for molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1163--1169", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20876", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Zhang:2008:TSO, author = "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Bo Liu and Xiao-Yang Yu and Ze-Sheng Li", title = "Theoretical study on the {OH + CH$_3$NHC(O)OCH$_3$} reaction", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1170--1176", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20881", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Clarke:2008:TAP, author = "Oliver J. Clarke and Martin J. Parker", title = "Time-averaged predictions of folded and misfolded peptides using a reduced physicochemical model", journal = j-J-COMPUT-CHEM, volume = "29", number = "7", pages = "1177--1185", month = may, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20879", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Tokura:2008:DLS, author = "Seiken Tokura and Takeshi Sato and Takao Tsuneda and Takahito Nakajima and Kimihiko Hirao", title = "A dual-level state-specific time-dependent density-functional theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1187--1197", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20871", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Bezugly:2008:ELI, author = "Viktor Bezugly and Pawel Wielgus and Frank R. Wagner and Miroslav Kohout and Yuri Grin", title = "Electron localizability indicators {ELI} and {ELIA}: the case of highly correlated wavefunctions for the argon atom", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1198--1207", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20875", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2007", } @Article{Min:2008:CBS, author = "Seung Kyu Min and Eun Cheol Lee and Han Myoung Lee and Dong Young Kim and Dongwook Kim and Kwang S. Kim", title = "Complete basis set limit of ab initio binding energies and geometrical parameters for various typical types of complexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1208--1221", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20880", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Wu:2008:TSH, author = "Yong Wu and Lu Jin and Ying Xue and Dai Qian Xie and Chan Kyung Kim and Yong Guo and Guo Sen Yan", title = "Theoretical study on the hydrolysis mechanism of {N, N-dimethyl--N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine}: {Water}-assisted mechanism and cluster-continuum model", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1222--1232", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20883", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Rodriguez-Ropero:2008:MDC, author = "Francisco Rodr{\'\i}guez-Ropero and David Zanuy and Carlos Alem{\'a}n", title = "Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution: {Ability} of the solvent molecules to fill the cavity of the macrocycle", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1233--1241", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20882", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Donchev:2008:APG, author = "Alexander G. Donchev and Nikolay G. Galkin and Alexey A. Illarionov and Oleg V. Khoruzhii and Michael A. Olevanov and Vladimir D. Ozrin and Leonid B. Pereyaslavets and Vladimir I. Tarasov", title = "Assessment of performance of the general purpose polarizable force field {QMPFF3} in condensed phase", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1242--1249", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20884", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Wu:2008:CSD, author = "Yong Wu and Ying Xue and Chan Kyung Kim", title = "Computational studies on the dimers and the thermal dimerization of norbornadiene", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1250--1258", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20887", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2007", } @Article{Xiong:2008:DSP, author = "Ying Xiong and Hai-Ting Lu and Chang-Guo Zhan", title = "Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical\slash molecular mechanical calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1259--1267", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20888", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Levi:2008:FVF, author = "Chen Levi and Jan M. L. Martin and Ilana Bar", title = "Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1268--1276", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20885", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Haranczyk:2008:SSO, author = "Maciej Haranczyk and John Holliday and Peter Willett and Maciej Gutowski", title = "Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1277--1291", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20886", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2007", } @Article{Dai:2008:USM, author = "Qi Dai and Tian-Ming Wang", title = "Use of statistical measures for analyzing {RNA} secondary structures", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1292--1305", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20891", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2008", } @Article{Yim:2008:AMA, author = "Wai-Leung Yim and Thorsten Kl{\"u}ner", title = "Atoms-in-molecules analysis for planewave {DFT} calculations --- a numerical approach on a successively interpolated charge density grid", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1306--1315", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20889", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2008", } @Article{Kim:2008:APL, author = "Ryangguk Kim and Jeffrey Skolnick", title = "Assessment of programs for ligand binding affinity prediction", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1316--1331", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20893", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2008", } @Article{Yakovenko:2008:KAC, author = "Olexander Yakovenko and Alexander A. Oliferenko and Volodymyr G. Bdzhola and Vladimir A. Palyulin and Nikolai S. Zefirov", title = "{Kirchhoff} atomic charges fitted to multipole moments: {Implementation} for a virtual screening system", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1332--1343", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20892", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2008", } @Article{Csontos:2008:CWP, author = "J{\'o}zsef Csontos and Nicholas Y. Palermo and Richard F. Murphy and S{\'a}ndor Lovas", title = "Calculation of weakly polar interaction energies in polypeptides using density functional and local {M{\o}ller--Plesset} perturbation theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "8", pages = "1344--1352", month = jun, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20898", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2008", } @Article{Barbe:2008:IDF, author = "Sophie Barbe and Marc {Le Bret}", title = "Ab initio determination of the flexibility of 2'-aminoribonucleosides and 2'-aminoarabinonucleosides inserted in duplexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1353--1363", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20890", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2008", } @Article{Chiu:2008:SEF, author = "Yi-yuan Chiu and Jenn-kang Hwang and Jinn-moon Yang", title = "Soft energy function and generic evolutionary method for discriminating native from nonnative protein conformations", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1364--1373", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20897", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2008", } @Article{Palfi:2008:HSC, author = "Vill{\H{o}} K. P{\'a}lfi and Andr{\'a}s Perczel", title = "How stable is a collagen triple helix? {An} ab initio study on various collagen and $\beta$-sheet forming sequences", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1374--1386", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20896", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2008", } @Article{Ponec:2008:SBB, author = "Robert Ponec and Gy{\"o}rgy Lendvay and Joaquin Chaves", title = "Structure and bonding in binuclear metal carbonyls from the analysis of domain averaged {Fermi} holes. {I}. {Fe$_2$ (CO)$_9$} and {Co$_2$ (CO)$_8$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1387--1398", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20894", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2008", } @Article{Hirao:2008:RBO, author = "Hajime Hirao", title = "A reactive bond orbital investigation of the {Diels--Alder} reaction between 1,3-butadiene and ethylene: {Energy} decomposition, state correlation diagram, and electron density analyses", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1399--1407", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20899", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2008", } @Article{Echenique:2008:EMC, author = "Pablo Echenique and Jos{\'e} Luis Alonso", title = "Efficient model chemistries for peptides. {I}. {General} framework and a study of the heterolevel approximation in {RHF} and {MP2} with {Pople} split-valence basis sets", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1408--1422", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20900", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Wang:2008:DSC, author = "Xueye Wang and Hengliang Wang and Yuanqiang Tan", title = "{DFT} study of the cryptand and benzocryptand and their complexes with alkali metal cations: {Li$^+$}, {Na$^+$}, {K$^+$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1423--1428", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20903", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Voltz:2008:CGF, author = "Karine Voltz and Joanna Trylska and Valentina Tozzini and Vandana Kurkal-Siebert and J{\"o}rg Langowski and Jeremy Smith", title = "Coarse-grained force field for the nucleosome from self-consistent multiscaling", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1429--1439", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20902", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Pilme:2008:ABC, author = "Julien Pilm{\'e} and Jean-Philip Piquemal", title = "Advancing beyond charge analysis using the electronic localization function: {Chemically} intuitive distribution of electrostatic moments", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1440--1449", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20904", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Ferrero:2008:CSP, author = "Mauro Ferrero and Michel R{\'e}rat and Roberto Orlando and Roberto Dovesi", title = "The calculation of static polarizabilities of {$1$--$3$D} periodic compounds. The implementation in the {CRYSTAL} code", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1450--1459", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20905", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Rotkiewicz:2008:FPR, author = "Piotr Rotkiewicz and Jeffrey Skolnick", title = "Fast procedure for reconstruction of full-atom protein models from reduced representations", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1460--1465", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20906", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jan 2008", } @Article{Csontos:2008:EEC, author = "J{\'o}zsef Csontos and P{\'e}ter K{\'a}lm{\'a}n and Gyula Tasi and Mikl{\'o}s K{\'a}lm{\'a}n and Richard F. Murphy and S{\'a}ndor Lovas", title = "The effect of electron correlation on the conformational space of melatonin", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1466--1471", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20907", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Leherte:2008:CMR, author = "Laurence Leherte and Daniel P. Vercauteren", title = "Collective motions of rigid fragments in protein structures from smoothed electron density distributions", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1472--1489", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20908", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Chandra:2008:BSC, author = "Asit K. Chandra and Salma Parveen and Subojit Das and Th{\'e}r{\`e}se Zeegers-Huyskens", title = "Blue shifts of the {C H} stretching vibrations in hydrogen-bonded and protonated trimethylamine. {Effect} of hyperconjugation on bond properties", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1490--1496", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20910", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Addicoat:2008:AVD, author = "Matthew A. Addicoat and Mark A. Buntine and Brian Yates and Gregory F. Metha", title = "Associative versus dissociative binding of {CO} to $4 d$ transition metal trimers: a density functional study", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1497--1506", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20912", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2008", } @Article{Chelli:2008:RSD, author = "Riccardo Chelli and Victor V. Volkov and Roberto Righini", title = "Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1507--1516", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20901", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Liu:2008:RIT, author = "Qi Liu and V. Olman and Huiqing Liu and Xiuzi Ye and Shilun Qiu and Ying Xu", title = "{RNAC}luster: an integrated tool for {RNA} secondary structure comparison and clustering", journal = j-J-COMPUT-CHEM, volume = "29", number = "9", pages = "1517--1526", day = "15", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20911", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2008", } @Article{Georgiev:2008:MDE, author = "Ivelin Georgiev and Ryan H. Lilien and Bruce R. Donald", title = "The minimized dead-end elimination criterion and its application to protein redesign in a hybrid scoring and search algorithm for computing partition functions over molecular ensembles", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1527--1542", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20909", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Feixas:2008:PSA, author = "Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sol{\`a}", title = "On the performance of some aromaticity indices: a critical assessment using a test set", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1543--1554", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20914", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Imamura:2008:EDA, author = "Yutaka Imamura and Hiromi Nakai", title = "Energy density analysis for second-order {M{\o}ller--Plesset} perturbation theory and coupled-cluster theory with singles and doubles: {Application} to {C$_2$H$_4$CH$_4$} complexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1555--1563", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20913", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Torras:2008:VAG, author = "Juan Torras and Gustavo de M. Seabra and Erik Deumens and S. B. Trickey and Adrian E. Roitberg", title = "A versatile {AMBER--Gaussian QM\slash MM} interface through {PUPIL}", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1564--1573", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20915", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Brylinski:2008:QDL, author = "Michal Brylinski and Jeffrey Skolnick", title = "{Q-Dock}: {Low}-resolution flexible ligand docking with pocket-specific threading restraints", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1574--1588", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20917", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Zotti:2008:ABF, author = "L. A. Zotti and G. Teobaldi and K. Palot{\'a}s and W. Ji and H.-J. Gao and W. A. Hofer", title = "Adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on {Cu(110)}: a computational study", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1589--1595", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Chen:2008:PPS, author = "Ke Chen and Lukasz A. Kurgan and Jishou Ruan", title = "Prediction of protein structural class using novel evolutionary collocation-based sequence representation", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1596--1604", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20918", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Hnizdo:2008:ECC, author = "Vladimir Hnizdo and Jun Tan and Benjamin J. Killian and Michael K. Gilson", title = "Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1605--1614", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20919", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Szabelski:2008:SSH, author = "Pawe{\l} Szabelski", title = "Spontaneous segregation on a hybrid chiral surface", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1615--1625", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20920", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Kim:2008:RMD, author = "Jong Chan Kim and Kyoung Hoon Kim and Jaehoon Jung and Young-Kyu Han", title = "Reaction mechanisms of dissociative chemisorption of {HI}, {I$_2$}, and {CH$_3$I} on a magic cluster {Al}", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1626--1631", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20921", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Yao:2008:ASD, author = "Yu-hua Yao and Qi Dai and Xu-Ying Nan and Ping-An He and Zuo-Ming Nie and Song-Ping Zhou and Yao-Zhou Zhang", title = "Analysis of similarity\slash dissimilarity of {DNA} sequences based on a class of {$2$D} graphical representation", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1632--1639", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20922", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Rathinavelan:2008:NSD, author = "Thenmalarchelvi Rathinavelan and Wonpil Im", title = "A novel strategy to determine protein structures using exclusively residual dipolar coupling", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1640--1649", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Li:2008:LAC, author = "Qingxu Li and Yuanping Yi and Zhigang Shuai", title = "Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1650--1655", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20934", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2008", } @Article{Iori:2008:IIC, author = "F. Iori and S. Corni", title = "Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1656--1666", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20928", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Liu:2008:TSS, author = "Xiao-Jing Liu and Chuan-Lu Yang and Xiang Zhang and Ke-Li Han and Zi-Chao Tang", title = "Theoretical study on the structure and formation mechanism of {[C$_6$H$_5$M$_m$]$^-$ (M = Ag, Au; $m = 1$--$3$)}", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1667--1674", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20926", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2008", } @Article{Huang:2008:APP, author = "Liang-Tsung Huang and M. Michael Gromiha", title = "Analysis and prediction of protein folding rates using quadratic response surface models", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1675--1683", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20925", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{deSancho:2008:EMC, author = "David de Sancho and Antonio Rey", title = "Energy minimizations with a combination of two knowledge-based potentials for protein folding", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1684--1692", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Labute:2008:GBV, author = "Paul Labute", title = "The generalized {Born}\slash volume integral implicit solvent model: {Estimation} of the free energy of hydration using {London} dispersion instead of atomic surface area", journal = j-J-COMPUT-CHEM, volume = "29", number = "10", pages = "1693--1698", day = "30", month = jul, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20933", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2008", } @Article{Sapre:2008:CMT, author = "Nitin S. Sapre and Nilanjana Pancholi and Swagata Gupta and Neelima Sapre", title = "Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives: an atomistic drug design approach using {Kier-Hall} electrotopological state {(E-state)} indices", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1699--1706", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20931", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Masella:2008:CPF, author = "Michel Masella and Daniel Borgis and Philippe Cuniasse", title = "Combining a polarizable force-field and a coarse-grained polarizable solvent model: {Application} to long dynamics simulations of bovine pancreatic trypsin inhibitor", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1707--1724", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20932", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Bondesson:2008:BSD, author = "Laban Bondesson and Elias Rudberg and Yi Luo and Pawe{\l} Sa{\l}ek", title = "Basis set dependence of solute--solvent interaction energy of benzene in water: a {HF\slash DFT} study", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1725--1732", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20930", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Bondesson:2012:EBS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2008", } @Article{Donchev:2008:NET, author = "Alexander G. Donchev", title = "Nonadditive effects in ternary {H$_2$ --cation--PAH} systems", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1733--1739", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20927", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Monticelli:2008:MSM, author = "Luca Monticelli and Eric J. Sorin and D. Peter Tieleman and Vijay S. Pande and Giorgio Colombo", title = "Molecular simulation of multistate peptide dynamics: a comparison between microsecond timescale sampling and multiple shorter trajectories", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1740--1752", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20935", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2008", } @Article{Chang:2008:EEC, author = "Max W. Chang and Richard K. Belew and Kate S. Carroll and Arthur J. Olson and David S. Goodsell", title = "Empirical entropic contributions in computational docking: {Evaluation} in {APS} reductase complexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1753--1761", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20936", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Zhang:2008:REE, author = "Naigong Zhang and Chen Zeng", title = "Reference energy extremal optimization: a stochastic search algorithm applied to computational protein design", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1762--1771", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20937", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Shao:2008:DLS, author = "Xueguang Shao and Xiaoli Yang and Wensheng Cai", title = "A dynamic lattice searching method with interior operation for unbiased optimization of large {Lennard-Jones} clusters", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1772--1779", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20938", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Zhang:2008:EPW, author = "Tian Zhang and Haoping Zheng and Shu Yan", title = "The equivalent potential of water for electronic structure of aspartic acid", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1780--1787", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20940", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Neihsial:2008:NHB, author = "Siamkhanthang Neihsial and Richard H. Duncan Lyngdoh", title = "Novel {H}-bonded base dimers as repeat units for information-bearing self-associative duplexes: a {B3LYP\slash 6-31G*} search", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1788--1797", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20942", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Zhang:2008:SIG, author = "Ying Zhang and Xin Xu and Yijing Yan", title = "Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1798--1807", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20941", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Vijayalakshmi:2008:TSC, author = "K. Periya Vijayalakshmi and Cherumuttathu H. Suresh", title = "Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1808--1817", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20939", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Kim:2008:PDS, author = "Chan Kyung Kim and Soo Gyeong Cho and Chang Kon Kim and Hyung-Yeon Park and Hui Zhang and Hai Whang Lee", title = "Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1818--1824", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20943", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Wang:2008:DFS, author = "M. Y. Wang and L. Cheng and Z. J. Wu", title = "Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to alkynes", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1825--1839", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20944", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Suresh:2008:RSW, author = "Cherumuttathu H. Suresh and Aswathy Mary Vargheese and K. Periya Vijayalakshmi and Neetha Mohan and Nobuaki Koga", title = "Role of structural water molecule in {HIV} protease-inhibitor complexes: a {QM\slash MM} study", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1840--1849", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20961", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{He:2008:SSL, author = "Ning He and Hong-Bin Xie and Yi-Hong Ding", title = "Structures and stability of lithium monosilicide clusters {SiLi$_n$} ($n = 4$--$16$): {What} is the maximum number, magic number, and core number for lithium coordination to silicon?", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1850--1858", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20959", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Jo:2008:CGW, author = "Sunhwan Jo and Taehoon Kim and Vidyashankara G. Iyer and Wonpil Im", title = "{CHARMM-GUI}: a {Web}-based graphical user interface for {CHARMM}", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1859--1865", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20945", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Hu:2008:USV, author = "Xiuzhen Hu and Qianzhong Li", title = "Using support vector machine to predict $\beta$- and $\gamma$-turns in proteins", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1867--1875", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20929", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Dyrka:2008:IFT, author = "Witold Dyrka and Andy T. Augousti and Ma{\l}gorzata Kotulska", title = "Ion flux through membrane channels --- an enhanced algorithm for the {Poisson--Nernst--Planck} model", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1876--1888", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20947", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2008", } @Article{Gogtas:2008:TDQ, author = "Fahrettin Gogtas", title = "Time-dependent quantum study of the kinetics of the {H($^2$S) + FO($^2\Pi$) $\rightarrow$ OH($^2\Pi$) + F($^2$P)} reaction", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1889--1894", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20948", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2008", } @Article{Giese:2008:EAT, author = "Timothy J. Giese and Darrin M. York", title = "Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1895--1904", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20946", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Holt:2008:ICM, author = "Asbj{\o}rn Holt and Gunnar Karlstr{\o}m", title = "Induction correction model for rotation of two or three dihedral angles", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1905--1911", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20952", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2008", } @Article{Shinoda:2008:EFE, author = "Keiko Shinoda and Wataru Shinoda and Masuhiro Mikami", title = "Efficient free energy calculation of water across lipid membranes", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1912--1918", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20956", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Liao:2008:TSP, author = "Rong-Zhen Liao and Wan-Jian Ding and Jian-Guo Yu and Wei-Hai Fang and Ruo-Zhuang Liu", title = "Theoretical studies on pyridoxal 5'-phosphate-dependent transamination of $\alpha$-amino acids", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1919--1929", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20958", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Katagiri:2008:IPS, author = "Daisuke Katagiri and Hideyoshi Fuji and Saburo Neya and Tyuji Hoshino", title = "Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1930--1944", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20963", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Daga:2008:SPS, author = "Pankaj R. Daga and Robert J. Doerksen", title = "Stereoelectronic properties of spiroquinazolinones in differential {PDE7} inhibitory activity", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1945--1954", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20960", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Marabotti:2008:EBP, author = "Anna Marabotti and Francesca Spyrakis and Angelo Facchiano and Pietro Cozzini and Saverio Alberti and Glen E. Kellogg and Andrea Mozzarelli", title = "Energy-based prediction of amino acid-nucleotide base recognition", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1955--1969", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20954", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Gruziel:2008:PBM, author = "Magdalena Gruziel and Pawel Grochowski and Joanna Trylska", title = "The {Poisson--Boltzmann} model for {tRNA}: {Assessment} of the calculation set-up and ionic concentration cutoff", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1970--1981", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20953", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Corral:2008:TIA, author = "In{\'e}s Corral and Leticia Gonz{\'a}lez", title = "Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1982--1991", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20949", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Mor:2008:SPI, author = "Amit Mor and Guy Ziv and Yaakov Levy", title = "Simulations of proteins with inhomogeneous degrees of freedom: the effect of thermostats", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1992--1998", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20951", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Komaromi:2008:DGR, author = "Istv{\'a}n Kom{\'a}romi and Michael C. Owen and Richard F. Murphy and S{\'a}ndor Lovas", title = "Development of glycyl radical parameters for the {OPLS-AA\slash L} force field", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "1999--2009", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20962", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2008", } @Article{Zhao:2008:TDD, author = "Guang-Jiu Zhao and Ke-Li Han", title = "Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "2010--2017", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20957", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2008", } @Article{Xiao:2008:UGD, author = "Xuan Xiao and Wei-Zhong Lin and Kuo-Chen Chou", title = "Using grey dynamic modeling and pseudo amino acid composition to predict protein structural classes", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "2018--2024", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20955", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2008", } @Article{Xie:2008:EEA, author = "Hujun Xie and Ruibo Wu and Fei Xia and Zexing Cao", title = "Effects of electron attachment on {C$_{5'}$O$_{5'}$} and {C$_{1'}$N$_1$} bond cleavages of pyrimidine nucleotides: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "2025--2032", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20967", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Holt:2008:IQM, author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m", title = "Inclusion of the quadrupole moment when describing polarization. {The} effect of the dipole-quadrupole polarizability", journal = j-J-COMPUT-CHEM, volume = "29", number = "12", pages = "2033--2038", month = sep, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20976", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See erratum \cite{Holt:2008:EIQ}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Dronskowski:2008:F, author = "Richard Dronskowski and Gernot Frenking", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2039--2043", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2008", } @Article{Hafner:2008:ISM, author = "J{\"u}rgen Hafner", title = "Ab-initio simulations of materials using {VASP}: {Density}-functional theory and beyond", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2044--2078", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jul 2008", } @Article{Evarestov:2008:FPD, author = "R. A. Evarestov and A. V. Bandura and M. V. Losev and E. A. Kotomin and Yu. F. Zhukovskii and D. Bocharov", title = "A first-principles {DFT} study of {UN} bulk and (001) surface: {Comparative LCAO} and {PW} calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2079--2087", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2008", } @Article{Kerber:2008:ASL, author = "Torsten Kerber and Marek Sierka and Joachim Sauer", title = "Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2088--2097", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Gillan:2008:HPC, author = "M. J. Gillan and D. Alf{\`e} and S. de Gironcoli and F. R. Manby", title = "High-precision calculation of {Hartree--Fock} energy of crystals", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2098--2106", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2008", } @Article{Voloshina:2008:CPC, author = "Elena Voloshina and Beate Paulus", title = "Cohesive properties of {CeN} and {LaN} from first principles", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2107--2112", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20991", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Pisani:2008:PLM, author = "Cesare Pisani and Lorenzo Maschio and Silvia Casassa and Migen Halo and Martin Sch{\"u}tz and Denis Usvyat", title = "Periodic local {MP2} method for the study of electronic correlation in crystals: {Theory} and preliminary applications", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2113--2124", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20975", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Xia:2008:BSZ, author = "Sheng-Qing Xia and Svilen Bobev", title = "Are {Ba$_{11}$Cd$_6$Sb$_{12}$} and {Sr$_{11}$Cd$_6$Sb$_{12}$} Zintl phases or not? {A} density-functional theory study", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2125--2133", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20983", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Xu:2008:USS, author = "Jianxiao Xu and Holger Kleinke", title = "Unusual {Sb--Sb} bonding in high temperature thermoelectric materials", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2134--2143", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20950", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Alemany:2008:RCE, author = "Pere Alemany and Miquel Llunell and Enric Canadell", title = "Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of {Zintl} phases related to arsenic", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2144--2153", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20989", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Lee:2008:AES, author = "Changhoon Lee and Myung-Hwan Whangbo and J{\"u}rgen K{\"o}hler", title = "Analysis of electronic structures and chemical bonding of metal-rich compounds. {I}. {Density} functional study of {Pt} metal, {LiPt$_2$}, {LiPt}, and {Li$_2$Pt}", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2154--2160", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Baranov:2008:ELH, author = "A. I. Baranov and M. Kohout", title = "Electron localizability for hexagonal element structures", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2161--2171", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20985", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Seo:2008:NSC, author = "Dong-Kyun Seo and Sang-Hwan Kim", title = "Nature of {Stoner} condition for metallic ferromagnetism", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2172--2176", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Samolyuk:2008:RBC, author = "German D. Samolyuk and Gordon J. Miller", title = "Relation between chemical bonding and exchange coupling approaches to the description of ordering in itinerant magnets", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2177--2186", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Dai:2008:ESO, author = "Dadi Dai and Hongjun Xiang and Myung-Hwan Whangbo", title = "Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2187--2209", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Fritsch:2008:TMD, author = "Daniel Fritsch and Klaus Koepernik and Manuel Richter and Helmut Eschrig", title = "Transition metal dimers as potential molecular magnets: a challenge to computational chemistry", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2210--2219", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Tchougreeff:2008:CSC, author = "Anderi L. Tchougr{\'e}eff and Richard Dronskowski", title = "A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet {V(TCNE)$_2$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2220--2233", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20987", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2008", } @Article{Catlow:2008:ZOC, author = "C. Richard A. Catlow and Samuel A. French and Alexey A. Sokol and Abdullah A. Al-Sunaidi and Scott M. Woodley", title = "Zinc oxide: a case study in contemporary computational solid state chemistry", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2234--2249", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Jug:2008:IID, author = "Karl Jug and Viatcheslav A. Tikhomirov", title = "Influence of intrinsic defects on the properties of zinc oxide", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2250--2254", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20978", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Togo:2008:FPL, author = "Atsushi Togo and Peter Kroll", title = "First-principles lattice dynamics calculations of the phase boundary between {$\beta$-Si$_3$N$_4$} and {$\gamma$-Si$_3$N$_4$} at elevated temperatures and pressures", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2255--2259", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2008", } @Article{Wolff:2008:FPM, author = "Holger Wolff and Richard Dronskowski", title = "First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides {ABO$_2$N (A = Ca, Sr, Ba; B = Ta, Nb)}", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2260--2267", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20895", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2008", } @Article{Zicovich-Wilson:2008:ISI, author = "C. M. Zicovich-Wilson and F. J. Torres and F. Pascale and L. Valenzano and R. Orlando and R. Dovesi", title = "Ab initio simulation of the {IR} spectra of pyrope, grossular, and andradite", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2268--2278", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20993", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2008", } @Article{Cuny:2008:DCQ, author = "Jerome Cuny and Sabri Messaoudi and Veronique Alonzo and Eric Furet and Jean-Fran{\c{c}}ois Halet and Eric Le Fur and Sharon E. Ashbrook and Chris J. Pickard and Regis Gautier and Laurent {Le Polles}", title = "{DFT} calculations of quadrupolar solid-state {NMR} properties: {Some} examples in solid-state inorganic chemistry", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2279--2287", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2008", } @Article{Roy:2008:DMI, author = "Lindsay E. Roy and Tomasz Durakiewicz and Richard L. Martin and Juan E. Peralta and Gustavo E. Scuseria and Cliff G. Olson and John J. Joyce and Ela Guziewicz", title = "Dispersion in the {Mott} insulator {UO$_2$}: a comparison of photoemission spectroscopy and screened hybrid density functional theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2288--2294", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Janetzko:2008:BDD, author = "Florian Janetzko and Thomas Bredow and Gerald Geudtner and Andreas M. K{\"o}ster", title = "Boron-doped diamond: {Investigation} of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2295--2301", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20997", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Hegemann:2008:ASC, author = "Ilka Hegemann and Andreas Schwaebe and Karin Fink", title = "Adsorption of single {Cu} atoms at differently stabilized polar {ZnO} surfaces: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "29", number = "13", pages = "2302--2310", month = oct, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:14 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2008", } @Article{Tsuchimochi:2008:ASS, author = "Takashi Tsuchimochi and Masato Kobayashi and Ayako Nakata and Yutaka Imamura and Hiromi Nakai", title = "Application of the {Sakurai-Sugiura} projection method to core-excited-state calculation by time-dependent density functional theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2311--2316", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20969", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Morita:2008:PCSa, author = "Masato Morita and Satoshi Yabushita", title = "Photoionization cross sections with optimized orbital exponents within the complex basis function method", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2317--2329", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20966", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2008", } @Article{Pribil:2008:SDP, author = "Andreas B. Pribil and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Structure and dynamics of phosphate ion in aqueous solution: an ab initio {QMCF MD} study", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2330--2334", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20968", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Fisher:2008:OIA, author = "Daniel R. Fisher and David R. {Kent IV} and Michael T. Feldmann and William A. {Goddard III}", title = "An optimized initialization algorithm to ensure accuracy in quantum {Monte Carlo} calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2335--2343", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20965", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Larin:2008:CEF, author = "A. V. Larin and I. K. Sakodynskaya and D. N. Trubnikov", title = "Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and {Mg} substituted phillipsites", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2344--2358", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20973", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2008", } @Article{Hogberg:2008:MCF, author = "Carl-Johan H{\"o}gberg and Alexei M. Nikitin and Alexander P. Lyubartsev", title = "Modification of the {CHARMM} force field for {DMPC} lipid bilayer", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2359--2369", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20974", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2008", } @Article{Chval:2008:TES, author = "Zdenek Chval and Miroslav Sip and Jaroslav V. Burda", title = "The trans effect in square-planar platinum({II}) complexes --- a density functional study", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2370--2381", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20980", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2008", } @Article{Karipidis:2008:DEN, author = "Paraskevas A. Karipidis and Constantinos A. Tsipis", title = "The dramatic effect of {NH$_3$} co-ligation on the {FE$^+$}-assisted activation of carbon dioxide in the gas phase: {From} bare metal ions to complexes", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2382--2396", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20971", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2008", } @Article{Rosso:2008:ICS, author = "Lula Rosso and Antony D. Gee and Ian R. Gould", title = "Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2397--2405", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20972", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2008", } @Article{Chuev:2008:HIS, author = "Gennady N. Chuev and Maxim V. Fedorov and Sandro Chiodo and Nino Russo and Emilia Sicilia", title = "Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2406--2415", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20979", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2008", } @Article{Kruger:2008:ECS, author = "Jens Kr{\"u}ger and Wolfgang B. Fischer", title = "Exploring the conformational space of {Vpu} from {HIV-1}: a versatile adaptable protein", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2416--2424", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20986", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2008", } @Article{Condic-Jurkic:2008:MAB, author = "Karmen {\v{C}}ondi{\'c}-Jurki{\'c} and V. Tamara Perchyonok and Hendrik Zipse and David M. Smith", title = "On the modeling of arginine-bound carboxylates: a case study with {Pyruvate Formate-Lyase}", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2425--2433", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20984", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2008", } @Article{Camiletti:2008:GBS, author = "G. G. Camiletti and S. F. Machado and F. E. Jorge", title = "{Gaussian} basis set of double zeta quality for atoms {K} through {Kr}: {Application} in {DFT} calculations of molecular properties", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2434--2444", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20996", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2008", } @Article{Cruz-Monteagudo:2008:DBM, author = "Maykel Cruz-Monteagudo and Fernanda Borges and M. Nat{\'a}lia D. S. Cordeiro", title = "Desirability-based multiobjective optimization for global {QSAR} studies: {Application} to the design of novel {NSAIDs} with improved analgesic, antiinflammatory, and ulcerogenic profiles", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2445--2459", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20994", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2008", } @Article{Herrmann:2008:QMV, author = "Carmen Herrmann and Johannes Neugebauer and Markus Reiher", title = "{QM\slash MM} vibrational mode tracking", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2460--2470", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20988", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Morita:2008:PCSb, author = "Masato Morita and Satoshi Yabushita", title = "Photoionization cross sections of {H} and {H$_2$} with complex {Gaussian}-type basis functions optimized for the frequency-dependent polarizabilities", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2471--2478", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20992", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Lee:2008:RES, author = "Jinwoo Lee and Keehyoung Joo and Seung-Yeon Kim and Jooyoung Lee", title = "Re-examination of structure optimization of off-lattice protein {AB} models by conformational space annealing", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2479--2484", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20995", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Holt:2008:EIQ, author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m", title = "Erratum: Inclusion of the quadrupole moment when describing polarization. {The} effect of the dipole-quadrupole polarizability", journal = j-J-COMPUT-CHEM, volume = "29", number = "14", pages = "2485--2486", day = "15", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", note = "See \cite{Holt:2008:IQM}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2008", } @Article{Lai:2008:TCH, author = "Chin-Hung Lai and Ming-Der Su", title = "Theoretical characterizations of {HAsXH (X = N, P, As, Sb, and Bi)} isomers in the singlet and triplet states", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2487--2499", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20970", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Castillo-Garit:2008:BBC, author = "Juan A. Castillo-Garit and Yovani Marrero-Ponce and Francisco Torrens and Ram{\'o}n Garc{\'\i}a-Domenech and Vicente Romero-Zaldivar", title = "Bond-based {3D}-chiral linear indices: {Theory} and {QSAR} applications to central chirality codification", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2500--2512", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20964", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Liu:2008:SOI, author = "Yajun Liu and Hongyan Xiao and Mengtao Sun and Weihai Fang", title = "Spin-orbit ab initio investigation of the photodissociation of dibromomethane in the gas and solution phases", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2513--2519", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Shi:2008:IME, author = "Wei Shi and Edward J. Maginn", title = "Improvement in molecule exchange efficiency in {Gibbs} ensemble {Monte Carlo}: {Development} and implementation of the continuous fractional component move", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2520--2530", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20977", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Ode:2008:FFP, author = "Hirotaka Ode and Yuri Matsuo and Saburo Neya and Tyuji Hoshino", title = "Force field parameters for rotation around $\chi$ torsion axis in nucleic acids", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2531--2542", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Guvench:2008:AEF, author = "Olgun Guvench and Shannon N. Greene and Ganesh Kamath and John W. Brady and Richard M. Venable and Richard W. Pastor and Alexander D. {Mackerell Jr.}", title = "Additive empirical force field for hexopyranose monosaccharides", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2543--2564", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Bras:2008:MSF, author = "Nat{\'e}rcia F. Br{\'a}s and Sara A. Moura-Tamames and Pedro A. Fernandes and Maria J. Ramos", title = "Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2565--2574", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Kieseritzky:2008:IPC, author = "Gernot Kieseritzky and E. W. Knapp", title = "Improved {$pK_a$} prediction: {Combining} empirical and semimicroscopic methods", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2575--2581", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20999", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2008", } @Article{Poulain:2008:IPD, author = "P. Poulain and A. Saladin and B. Hartmann and C. Pr{\'e}vost", title = "Insights on protein-{DNA} recognition by coarse grain modelling", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2582--2592", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21014", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Grazioso:2008:ANA, author = "Giovanni Grazioso and Andrea Cavalli and Marco {De Amici} and Maurizio Recanatini and Carlo {De Micheli}", title = "Alpha7 nicotinic acetylcholine receptor agonists: {Prediction} of their binding affinity through a molecular mechanics {Poisson--Boltzmann} surface area approach", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2593--2602", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Schluttig:2008:CMD, author = "Jakob Schluttig and Michael Bachmann and Wolfhard Janke", title = "Comparative molecular dynamics and {Monte Carlo} study of statistical properties for coarse-grained heteropolymers", journal = j-J-COMPUT-CHEM, volume = "29", number = "15", pages = "2603--2612", day = "30", month = nov, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Vilar:2008:QMA, author = "Santiago Vilar and Humberto Gonz{\'a}lez-D{\'\i}az and Lourdes Santana and Eugenio Uriarte", title = "{QSAR} model for alignment-free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding {HP}-lattice networks", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2613--2622", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Cui:2008:SSE, author = "Yan-Hong Cui and Wei Quan Tian and Ji-Kang Feng and De-Li Chen", title = "Structures, stabilities, electronic, and optical properties of {C$_{64}$} fullerene isomers, anions {(C and C$_{64}^{4-}$)}, metallofullerene {Sc$_2$@C$_{64}$}, and {Sc$_2$C$_2$@C$_{64}$}", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2623--2630", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2008", } @Article{Sun:2008:SSH, author = "Lili Sun and Shuwei Tang and Yingfei Chang and Zhanliang Wang and Rongshun Wang", title = "Searching for stable {hept-C$_{62}$X$_2$ (X = F, Cl, and Br)}: {Structures} and stabilities of heptagon-containing {C$_{62}$} halogenated derivatives", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2631--2635", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Li:2008:QSM, author = "Jiazhong Li and Beilei Lei and Huanxiang Liu and Shuyan Li and Xiaojun Yao and Mancang Liu and Paola Gramatica", title = "{QSAR} study of malonyl-{CoA} decarboxylase inhibitors using {GA-MLR} and a new strategy of consensus modeling", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2636--2647", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21002", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Liang:2008:PDD, author = "Guoming Liang and Xiaoguang Bao and Jiande Gu", title = "The possibility of the decomposition of 2'-deoxyribose moiety of thymidine induced by the low energy electron attachment", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2648--2655", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Ozawa:2008:CHB, author = "Tomonaga Ozawa and Kosuke Okazaki", title = "{CH\slash $\pi$} hydrogen bonds determine the selectivity of the {Src} homology 2 domain to tyrosine phosphotyrosyl peptides: an ab initio fragment molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2656--2666", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20998", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Chiba:2008:PCM, author = "Mahito Chiba and Dmitri G. Fedorov and Kazuo Kitaura", title = "Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2667--2676", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Kisowska:2008:SCB, author = "Karolina Kisowska and Slawomir Berski and Zdzislaw Latajka", title = "The structure and chemical bonding in the {N$_2$CuX} and {N$_2$\dottedbond{}XCu (X = F, Cl, Br)} systems studied by means of the molecular orbital and {Quantum Chemical Topology} methods", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2677--2692", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21010", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Andrushchenko:2008:CDE, author = "Valery Andrushchenko and Petr Bou{\v{r}}", title = "Circular dichroism enhancement in large {DNA} aggregates simulated by a generalized oscillator model", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2693--2703", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Suarez:2008:POC, author = "Mar{\'\i}a Su{\'a}rez and Pablo Tortosa and Javier Carrera and Alfonso Jaramillo", title = "{Pareto} optimization in computational protein design with multiple objectives", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2704--2711", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20981", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2008", } @Article{Pinsky:2008:AMC, author = "Mark Pinsky and Chaim Dryzun and David Casanova and Pere Alemany and David Avnir", title = "Analytical methods for calculating {Continuous Symmetry Measures} and the {Chirality Measure}", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2712--2721", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20990", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2008", } @Article{Flocke:2008:EEI, author = "N. Flocke and V. Lotrich", title = "Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "29", number = "16", pages = "2722--2736", month = dec, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2008", } @Article{Frenking:2009:EN, author = "Gernot Frenking and Charles L. {Brooks III} and Shigeyoshi Sakiki", title = "{Editors}' note", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "1--1", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21184", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2008", } @Article{Barone:2009:HMD, author = "Vincenzo Barone and Mirco Zerbetto and Antonino Polimeno", title = "Hydrodynamic modeling of diffusion tensor properties of flexible molecules", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "2--13", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2008", } @Article{Yuzlenko:2009:MMA, author = "Olga Yuzlenko and Katarzyna Kie{\'c}-Kononowicz", title = "Molecular modeling of {A$_1$} and {A$_{2A}$} adenosine receptors: {Comparison} of rhodopsin- and $\beta_2$-adrenergic-based homology models through the docking studies", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "14--32", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21001", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2008", } @Article{Niu:2009:HPC, author = "Bing Niu and Lin Lu and Liang Liu and Tian Hong Gu and Kai-Yan Feng and Wen-Cong Lu and Yu-Dong Cai", title = "{HIV-1} protease cleavage site prediction based on amino acid property", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "33--39", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2008", } @Article{Komeiji:2009:FMO, author = "Yuto Komeiji and Takeshi Ishikawa and Yuji Mochizuki and Hiroshi Yamataka and Tatsuya Nakano", title = "{Fragment Molecular Orbital method-based Molecular Dynamics (FMO--MD)} as a simulator for chemical reactions in explicit solvation", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "40--50", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2008", } @Article{Wong:2009:NIS, author = "Bryan M. Wong", title = "Noncovalent interactions in supramolecular complexes: a study on corannulene and the double concave buckycatcher", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "51--56", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2008", } @Article{Addicoat:2009:KCS, author = "Matthew A. Addicoat and Gregory F. Metha", title = "{Kick}: Constraining a stochastic search procedure with molecular fragments", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "57--64", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2008", } @Article{Bucinsky:2009:REG, author = "Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Stanislav Biskupi{\v{c}} and Michal Il{\v{c}}in and Vladim{\'\i}r Luke{\v{s}} and Viliam Laurinc", title = "On relativistic effects in ground state potential curves of {Zn$_2$}, {Cd$_2$}, and {Hg$_2$} dimers. {A CCSD(T)} study", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "65--74", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2008", } @Article{Escudero:2009:IBA, author = "Daniel Escudero and Antonio Frontera and David Qui{\~n}onero and Pere M. Dey{\`a}", title = "Interplay between anion-$\pi$ and hydrogen bonding interactions", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "75--82", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2008", } @Article{Helal:2009:IMS, author = "Wissam Helal and Stefano Evangelisti and Thierry Leininger and Daniel Maynau", title = "Ab-initio multireference study of an organic mixed-valence {Spiro} molecular system", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "83--92", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20982", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2008", } @Article{Chen:2009:ACP, author = "Weiyang Chen and Bo Liao and Wen Zhu and Hao Liu and Qingguang Zeng", title = "An ant colony pairwise alignment based on the dot plots", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "93--97", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2008", } @Article{Pendas:2009:SRR, author = "A. Mart{\'\i}n Pend{\'a}s and M. A. Blanco and E. Francisco", title = "Steric repulsions, rotation barriers, and stereoelectronic effects: a real space perspective", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "98--109", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2008", } @Article{Kikugawa:2009:AMS, author = "Gota Kikugawa and Rossen Apostolov and Narutoshi Kamiya and Makoto Taiji and Ryutaro Himeno and Haruki Nakamura and Yasushige Yonezawa", title = "Application of {MDGRAPE-3}, a special purpose board for molecular dynamics simulations, to periodic biomolecular systems", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "110--118", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2008", } @Article{Zyubin:2009:QCM, author = "A. S. Zyubin and A. M. Mebel and M. Hayashi and H. C. Chang and S. H. Lin", title = "Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "119--131", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2008", } @Article{Altman:2009:ASM, author = "Michael D. Altman and Jaydeep P. Bardhan and Jacob K. White and Bruce Tidor", title = "Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized {Poisson--Boltzmann} equation with curved boundary elements", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "132--153", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Otte:2009:FFP, author = "Nikolaj Otte and Marco Bocola and Walter Thiel", title = "Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "154--162", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Chen:2009:PIM, author = "Ke Chen and Yingfu Jiang and Li Du and Lukasz Kurgan", title = "Prediction of integral membrane protein type by collocated hydrophobic amino acid pairs", journal = j-J-COMPUT-CHEM, volume = "30", number = "1", pages = "163--172", day = "15", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:16 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Ramirez-Anguita:2009:FPDa, author = "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Formation pathways of {DMSO} from {DMS-OH} in the presence of {O$_2$} and {NO$_x$}: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "173--182", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Huang:2009:DCE, author = "Wen Lai Huang and Qingshan Zhu", title = "{DFT} calculations on the electronic structures of {BiOX (X = F, Cl, Br, I)} photocatalysts with and without semicore {Bi} $5 d$ states", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "183--190", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Sakharov:2009:FFI, author = "Dmitri V. Sakharov and Carmay Lim", title = "Force fields including charge transfer and local polarization effects: {Application} to proteins containing multi\slash heavy metal ions", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "191--202", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Galstyan:2009:ARP, author = "Artur Galstyan and Ernst-Walter Knapp", title = "Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "203--211", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2008", } @Article{Oostenbrink:2009:EFE, author = "Chris Oostenbrink", title = "Efficient free energy calculations on small molecule host-guest systems --- a combined linear interaction energy\slash one-step perturbation approach", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "212--221", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Zheng:2009:STC, author = "Anmin Zheng and Shang-Bin Liu and Feng Deng", title = "{$^{13}$C} shielding tensors of crystalline amino acids and peptides: {Theoretical} predictions based on periodic structure models", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "222--235", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Zhang:2009:TSR, author = "Hui Zhang and Gui-Ling Zhang and Jing-Yan Liu and Miao Sun and Bo Liu and Ze-Sheng Li", title = "Theoretical study on the reaction of {SiH(CH$_3$)$_3$} with {SiH$_3$} radical", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "236--242", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2008", } @Article{Aleksandrov:2009:MMM, author = "Alexey Aleksandrov and Thomas Simonson", title = "Molecular mechanics models for tetracycline analogs", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "243--255", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Zhu:2009:NME, author = "Xiaolei Zhu and Luhua Lai", title = "A novel method for enzyme design", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "256--267", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Luttmann:2009:AMD, author = "Edgar Luttmann and Daniel L. Ensign and Vishal Vaidyanathan and Mike Houston and Noam Rimon and Jeppe {\O}land and Guha Jayachandran and Mark Friedrichs and Vijay S. Pande", title = "Accelerating molecular dynamic simulation on the {Cell} processor and {Playstation 3}", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "268--274", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Poater:2009:MSP, author = "Albert Poater and Ana Gallegos Saliner and Ramon Carb{\'o}-Dorca and Jordi Poater and Miquel Sol{\`a} and Luigi Cavallo and Andrew P. Worth", title = "Modeling the structure-property relationships of nanoneedles: a journey toward nanomedicine", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "275--284", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Deng:2009:NHC, author = "Chao Deng and Xiao-Peng Wu and Xiao-Ming Sun and Yi Ren and Ying-Hong Sheng", title = "Neutral hydrolyses of carbon disulfide: an ab initio study of water catalysis", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "285--294", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2008", } @Article{Du:2009:FBQ, author = "Qi-Shi Du and Ri-Bo Huang and Yu-Tuo Wei and Zong-Wen Pang and Li-Qin Du and Kuo-Chen Chou", title = "Fragment-based quantitative structure--activity relationship {(FB-QSAR)} for fragment-based drug design", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "295--304", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2008", } @Article{Ju:2009:GDT, author = "Li-Ping Ju and Ke-Li Han and John Z. H. Zhang", title = "Global dynamics and transition state theories: {Comparative} study of reaction rate constants for gas-phase chemical reactions", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "305--316", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Baker:2009:QCP, author = "Jon Baker and Krzysztof Wolinski and Massimo Malagoli and Don Kinghorn and Pawel Wolinski and G{\'a}bor Magyarfalvi and Svein Saebo and Tomasz Janowski and Peter Pulay", title = "Quantum chemistry in parallel with {PQS}", journal = j-J-COMPUT-CHEM, volume = "30", number = "2", pages = "317--335", day = "30", month = jan, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2008", } @Article{Lee:2009:CIF, author = "Edmond P. F. Lee and Daniel K. W. Mok and Foo-Tim Chau and John M. Dyke", title = "A combined ab initio and {Franck--Condon} factor simulation study on the photodetachment spectrum of {ScO$_2^-$}", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "337--345", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Busa:2009:ETM, author = "J{\'a}n Bu{\v{s}}a and Shura Hayryan and Chin-Kun Hu and Jaroslav Sk{\v{r}}iv{\'a}nek and Ming-Chya Wu", title = "Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "346--357", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Ren:2009:DEE, author = "Yi Ren and Hiroshi Yamataka", title = "Does $\alpha$-effect exist in {E2} reactions? {A G2(+)} investigation", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "358--365", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2008", } @Article{Cacelli:2009:FFM, author = "Ivo Cacelli and Carlo Federico Lami and Giacomo Prampolini", title = "Force-field modeling through quantum mechanical calculations: {Molecular} dynamics simulations of a nematogenic molecule in its condensed phases", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "366--378", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Varandas:2009:MPP, author = "A. J. C. Varandas", title = "{M{\o}ller--Plesset} perturbation energies and distances for {HeC$_{20}$} extrapolated to the complete basis set limit", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "379--388", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Lamsabhi:2009:MDP, author = "Al Mokhtar Lamsabhi and Otilia M{\'o} and Soledad Guti{\'e}rrez-Oliva and Patricia P{\'e}rez and Alejandro Toro-Labb{\'e} and Manuel Y{\'a}{\~n}ez", title = "The mechanism of double proton transfer in dimers of uracil and 2-thiouracil --- the reaction force perspective", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "389--398", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2008", } @Article{Song:2009:EAE, author = "Lingchun Song and Jinshuai Song and Yirong Mo and Wei Wu", title = "An efficient algorithm for energy gradients and orbital optimization in valence bond theory", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "399--406", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{vanLenthe:2012:LEE} and reply \cite{Wu:2012:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Cheng:2009:SSC, author = "Wan-Chun Cheng and Soonmin Jang and Chen-Chang Wu and Ren-Jie Lin and Hsiu-Feng Lu and Feng-Yin Li", title = "Site specificity of the $^{\alpha}${C\bond H} bond dissociation energy for a naturally occurring $\beta$-hairpin peptide --- an ab initio study", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "407--414", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Mediavilla:2009:MHP, author = "C. Mediavilla and J. Tortajada and V. G. Baonza", title = "Modeling high pressure reactivity in unsaturated systems: {Application} to dimethylacetylene", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "415--422", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Miao:2009:MDO, author = "Yinglong Miao and Peter J. Ortoleva", title = "Molecular dynamics\slash order parameter extrapolation for bionanosystem simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "423--437", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2008", } @Article{Xue:2009:SOS, author = "Li-Qin Xue and Xian-Yong Pang and Gui-Chang Wang", title = "Selective oxidation of styrene on an oxygen-adsorbed {Au(111)}: a density functional theory study", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "438--446", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2008", } @Article{Goette:2009:ACF, author = "Maik Goette and Helmut Grubm{\"u}ller", title = "Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "447--456", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Aug 2008", } @Article{Petridis:2009:MMF, author = "Loukas Petridis and Jeremy C. Smith", title = "A molecular mechanics force field for lignin", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "457--467", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Aug 2008", } @Article{Camacho:2009:ISM, author = "Cristopher Camacho and Henryk A. Witek and Shigeyoshi Yamamoto", title = "Intruder states in multireference perturbation theory: the ground state of manganese dimer", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "468--478", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2008", } @Article{Frickenhaus:2009:EES, author = "Stephan Frickenhaus and Srinivasaraghavan Kannan and Martin Zacharias", title = "Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and {Sammon} mapping", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "479--492", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2008", } @Article{Zhang:2009:TUV, author = "Hao Zhang and Yun-Hong Zhang and Feng Wang", title = "Theoretical understanding on the v$_1$ -{SO} band perturbed by the formation of magnesium sulfate ion pairs", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "493--503", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2008", } @Article{Wang:2009:SDE, author = "Rong Wang and Jian-Sheng Wang and Gui-Rong Liu and Jongyoon Han and Yu-Zong Chen", title = "Simulation of {DNA} electrophoresis in systems of large number of solvent particles by coarse-grained hybrid molecular dynamics approach", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "505--513", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2008", } @Article{Geerke:2009:DCF, author = "Daan P. Geerke and Sandra Luber and Koni H. Marti and Wilfred F. {Van Gunsteren}", title = "On the direct calculation of the free energy of quantization for molecular systems in the condensed phase", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "514--523", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2008", } @Article{Zou:2009:CIC, author = "Wenli Zou and Wenjian Liu", title = "Comprehensive ab initio calculation and simulation on the low-lying electronic states of {TlX (X = F, Cl, Br, I, and At)}", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "524--539", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2008", } @Article{Kover:2009:CNT, author = "Katalin E. K{\"o}v{\'e}r and Tam{\'a}s Beke and Andr{\'a}s Lipt{\'a}k and Andr{\'a}s Perczel", title = "Combined {NMR} three-bond scalar coupling measurements and {QM} calculations to calculate {OH}-rotamer equilibrium of polyalcohols", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "540--550", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2008", } @Article{Cuesta:2009:URC, author = "Inmaculada Gar{\'\i}ca Cuesta and Alfredo S{\'a}nchez {De Mer{\'a}s} and Stefano Pelloni and Paolo Lazzeretti", title = "Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "551--564", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Yang:2009:TSR, author = "Lei Yang and Jing-Yao Liu and Su-Qin Wan and Ze-Sheng Li", title = "Theoretical studies of the reactions of {CF$_3$CHCLOCHF$_2$\slash CF$_3$CHFOCHF$_2$} with {OH} radical and {Cl} atom and their product radicals with {OH}", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "565--580", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Simpson:2009:MSA, author = "Darren J. Simpson and Thomas Bredow and Andrea R. Gerson", title = "{MSINDO} study of acid promoted dissolution of planar {MgO} and {NiO} surfaces", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "581--588", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Yu:2009:CSR, author = "Wenbo Yu and Lei Liang and Zijing Lin and Sanliang Ling and Maciej Haranczyk and Maciej Gutowski", title = "Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "589--600", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Butler:2009:TAR, author = "Keith T. Butler and F. Javier Luque and Xavier Barril", title = "Toward accurate relative energy predictions of the bioactive conformation of drugs", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "601--610", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Wang:2009:DLD, author = "Li Wang and Jing-yao Liu and Hong Gao and Su-qin Wan and Ze-sheng Li", title = "Dual-level direct dynamics studies for the reactions of {OH} radical with bromine-substituted ethanes", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "611--620", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Clarke:2009:IAP, author = "Oliver J. Clarke and Martin J. Parker", title = "Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical model", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "621--630", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Huang:2009:CSP, author = "Zunnan Huang and Chung F. Wong", title = "Conformational selection of protein kinase {A} revealed by flexible-ligand flexible-protein docking", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "631--644", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Cao:2009:RDP, author = "Zanxia Cao and Zhixiong Lin and Jun Wang and Haiyan Liu", title = "Refining the description of peptide backbone conformations improves protein simulations using the {GROMOS 53A6} force field", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "645--660", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Ganesh:2009:MSC, author = "V. Ganesh", title = "{MeTA} studio: a cross platform, programmable {IDE} for computational chemist", journal = j-J-COMPUT-CHEM, volume = "30", number = "4", pages = "661--672", month = mar, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Vitalis:2009:ANC, author = "Andreas Vitalis and Rohit V. Pappu", title = "{ABSINTH}: a new continuum solvation model for simulations of polypeptides in aqueous solutions", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "673--699", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2008", } @Article{Yang:2009:SMN, author = "Pei-Kun Yang and Carmay Lim", title = "Strategies to model the near-solute solvent molecular density\slash polarization", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "700--709", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Carvalho:2009:RVA, author = "Alexandra T. P. Carvalho and Pedro A. Fernandes and Marcel Swart and Joost N. P. {Van Stralen} and F. Matthias Bickelhaupt and Maria J. Ramos", title = "Role of the variable active site residues in the function of thioredoxin family oxidoreductases", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "710--724", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Lu:2009:ICH, author = "Yun-Xiang Lu and Jian-Wei Zou and Ji-Cai Fan and Wen-Na Zhao and Yong-Jun Jiang and Qing-Sen Yu", title = "Ab initio calculations on halogen-bonded complexes and comparison with density functional methods", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "725--732", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Tan:2009:AER, author = "Jeffrey S. Tan and Stephan X. M. Boerrigter and Raymond P. Scaringe and Kenneth R. Morris", title = "Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "733--742", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Crosby:2009:IDN, author = "Lonnie D. Crosby and Shawn M. Kathmann and Theresa L. Windus", title = "Implementation of dynamical nucleation theory with quantum potentials", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "743--749", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2008", } @Article{Soderhjelm:2009:CDC, author = "P{\"a}r S{\"o}derhjelm and Ulf Ryde", title = "Conformational dependence of charges in protein simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "750--760", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2008", } @Article{Hahnke:2009:PPA, author = "Volker H{\"a}hnke and Bettina Hofmann and Tomislav Grgat and Ewgenij Proschak and Dieter Steinhilber and Gisbert Schneider", title = "{PhAST}: {Pharmacophore} alignment search tool", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "761--771", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21095", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Jiang:2009:PPF, author = "Yingfu Jiang and Paul Iglinski and Lukasz Kurgan", title = "Prediction of protein folding rates from primary sequences using hybrid sequence representation", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "772--783", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2008", } @Article{Anisimov:2009:QQD, author = "Victor M. Anisimov and Vladislav L. Bugaenko", title = "{QM\slash QM} docking method based on the variational finite localized molecular orbital approximation", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "784--798", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Eckert:2009:PAA, author = "Frank Eckert and Ivo Leito and Ivari Kaljurand and Agnes K{\"u}tt and Andreas Klamt and Michael Diedenhofen", title = "Prediction of acidity in acetonitrile solution with {COSMO-RS}", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "799--810", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Mazur:2009:ADT, author = "Grzegorz Mazur and Rados{\l}aw W{\l}odarczyk", title = "Application of the dressed time-dependent density functional theory for the excited states of linear polyenes", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "811--817", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Storchi:2009:IUD, author = "Loriano Storchi and Giuseppe Vitillaro and Francesco Tarantelli", title = "Implementation and use of a direct, partially integral-driven non-{Dyson} propagator method for molecular ionization", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "818--825", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Umeda:2009:PFM, author = "Hiroaki Umeda and Yuichi Inadomi and Hiroaki Honda and Umpei Nagashima", title = "Parallel {Fock} matrix construction program for molecular orbital calculation --- specific computer with a hierarchical network", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "826--831", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2008", } @Article{Chiodo:2009:OES, author = "Sandro G. Chiodo and Nino Russo", title = "One-electron spin-orbit contribution by effective nuclear charges", journal = j-J-COMPUT-CHEM, volume = "30", number = "5", pages = "832--839", day = "15", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Zhu:2009:SPH, author = "Hua Zhu and Daiqian Xie", title = "{N$_2$O} in small para-hydrogen clusters: {Structures} and energetics", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "841--846", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2009", } @Article{Yang:2009:TSG, author = "Hua-Qing Yang and Song Qin and Song Qin and Chang-Wei Hu", title = "Theoretical study on the gas-phase reaction mechanism between nickel monoxide and methane for syngas production", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "847--863", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2009", } @Article{Friedrichs:2009:AMD, author = "Mark S. Friedrichs and Peter Eastman and Vishal Vaidyanathan and Mike Houston and Scott Legrand and Adam L. Beberg and Daniel L. Ensign and Christopher M. Bruns and Vijay S. Pande", title = "Accelerating molecular dynamic simulation on graphics processing units", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "864--872", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2009", } @Article{Yoon:2009:MMM, author = "Gwonchan Yoon and Hyeong-Jin Park and Sungsoo Na and Kilho Eom", title = "Mesoscopic model for mechanical characterization of biological protein materials", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "873--880", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Martin:2009:CMG, author = "Jason Martin and Jon Baker and Peter Pulay", title = "Comments on the molecular geometry of ferrocene: the dangers of using quantum chemistry programs as black boxes", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "881--883", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Vila:2009:PDF, author = "Jorge A. Vila and H{\'e}ctor A. Baldoni and Harold A. Scheraga", title = "Performance of density functional models to reproduce observed {$^{13}$C$^\alpha$} chemical shifts of proteins in solution", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "884--892", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Sep 2008", } @Article{Walsh:2009:MBW, author = "T. R. Walsh and T. Liang", title = "A multipole-based water potential with implicit polarization for biomolecular simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "893--899", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Li:2009:NMP, author = "Shuyan Li and Lili Xi and Chengqi Wang and Jiazhong Li and Beilei Lei and Huanxiang Liu and Xiaojun Yao", title = "A novel method for protein-ligand binding affinity prediction and the related descriptors exploration", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "900--909", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Salisburg:2009:RTP, author = "Amanda M. Salisburg and Ashley L. Deline and Katrina W. Lexa and George C. Shields and Karl N. Kirschner", title = "Ramachandran-type plots for glycosidic linkages: {Examples} from molecular dynamic simulations using the {Glycam06} force field", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "910--921", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Sapre:2009:GCO, author = "Nitin S. Sapre and Swagata Gupta and Nilanjana Pancholi and Neelima Sapre", title = "A group center overlap based approach for {``3D QSAR''} studies on {TIBO} derivatives", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "922--933", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Barone:2009:RET, author = "Vincenzo Barone and Maurizio Casarin and Daniel Forrer and Michele Pavone and Mauro Sambi and Andrea Vittadini", title = "Role and effective treatment of dispersive forces in materials: {Polyethylene} and graphite crystals as test cases", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "934--939", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Zhou:2009:DNI, author = "Peng Zhou and Feifei Tian and Zhicai Shang", title = "{$2$D} depiction of nonbonding interactions for protein complexes", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "940--951", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Luo:2009:AES, author = "Yi Luo and Satoshi Maeda and Koichi Ohno", title = "Automated exploration of stable isomers of {H$^+$(H$_2$O)$_n$} ($n = 5$--$7$) via ab initio calculations: an application of the anharmonic downward distortion following algorithm", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "952--961", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Okamoto:2009:CTC, author = "Hajime Okamoto and Tetsuo Yamada and Shuichiro Kihara and Kazumasa Takechi and Hiroyuki Takagi and Kyozaburo Takeda", title = "Conformational transitions of cyclic {D}, {L}-peptides", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "962--973", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2008", } @Article{Rubensson:2009:TSM, author = "Emanuel H. Rubensson and Elias Rudberg and Pawe{\l} Sa{\l}ek", title = "Truncation of small matrix elements based on the {Euclidean} norm for blocked data structures", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "974--977", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2008", } @Article{Gao:2009:TSF, author = "Guohua Gao and Xiang Xu and Hong Seok Kang", title = "A theoretical study on fullerene-dizincocene hybrids", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "978--982", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2008", } @Article{Kaminsky:2009:MDR, author = "Jakub Kaminsk{\'y} and Ji{\v{r}}{\'\i} {\v{S}}ebek and Petr Bou{\v{r}}", title = "Molecular dynamics with restrictions derived from optical spectra", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "983--991", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2008", } @Article{Remmert:2009:EAC, author = "Sarah Remmert and Carol Parish", title = "Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivatives", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "992--998", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2008", } @Article{Loksha:2009:SSH, author = "Ilya V. Loksha and James R. {Maiolo III} and Cheng W. Hong and Albert Ng and Christopher D. Snow", title = "{SHARPEN} --- {Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network}", journal = j-J-COMPUT-CHEM, volume = "30", number = "6", pages = "999--1005", day = "30", month = apr, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2009", } @Article{Liu:2009:APT, author = "Cun-Xi Liu and Ze-Rong Li and Chong-Wen Zhou and Xiang-Yuan Li", title = "Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1007--1015", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2008", } @Article{Wright:2009:SCC, author = "James S. Wright and Hooman Shadnia and Leonid L. Chepelev", title = "Stability of carbon-centered radicals: {Effect} of functional groups on the energetics of addition of molecular oxygen", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1016--1026", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2008", } @Article{Lopez-Martinez:2009:TSE, author = "Erika Ivonne L{\'o}pez-Mart{\'\i}nez and Luz Mar{\'\i}a Rodr{\'\i}guez-Valdez and Norma Flores-Holgu{\'\i}n and Alfredo M{\'a}rquez-Lucero and Daniel Glossman-Mitnik", title = "Theoretical study of electronic properties of organic photovoltaic materials", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1027--1037", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Wan:2009:CSC, author = "Shunzhou Wan and Peter V. Coveney", title = "A comparative study of the {COX-1} and {COX-2} isozymes bound to lipid membranes", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1038--1050", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Zhan:2009:CPN, author = "Lixin Zhan and Jeff Z. Y. Chen and Wing-Ki Liu", title = "Comparison of predicted native structures of {Met}-enkephalin based on various accessible-surface-area solvent models", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1051--1058", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Periole:2009:PFE, author = "Xavier Periole and Lucy R. Allen and Kamil Tamiola and Alan E. Mark and Emanuele Paci", title = "Probing the free energy landscape of the {FBP28WW} domain using multiple techniques", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1059--1068", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Bohm:2009:ITF, author = "Stanislav B{\"o}hm and Otto Exner", title = "Interaction of two functional groups through the benzene ring: {Theory} and experiment", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1069--1074", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{deSouza:2009:CMC, author = "Miguel A. F. de Souza and Elizete Ventura and Regiane C. M. U. Ara{\'u}jo and Mozart N. Ramos and Silmar A. do Monte", title = "{CASSCF} and multireference {CI} with singles and doubles study of low-lying valence and {Rydberg} states of {2H}-tetrazole", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1075--1081", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Rodriguez:2009:EGB, author = "Juan I. Rodr{\'\i}guez and Andreas M. K{\"o}ster and Paul W. Ayers and Ana Santos-Valle and Alberto Vela and Gabriel Merino", title = "An efficient grid-based scheme to compute {QTAIM} atomic properties without explicit calculation of zero-flux surfaces", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1082--1092", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Jacobsen:2009:CBV, author = "Heiko Jacobsen", title = "Chemical bonding in view of electron charge density and kinetic energy density descriptors", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1093--1102", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Wang:2009:NBT, author = "Jin Wang and Jin Huai Liu", title = "Novel bi-transition metallic encapsulated naphthalene-like {Si$_{20}$} prismatic cage: a {DFT} investigation", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1103--1110", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Hofto:2009:IAT, author = "Laura R. Hofto and Caroline E. Lee and Mauricio Cafiero", title = "The importance of aromatic-type interactions in serotonin synthesis: {Protein--ligand} interactions in tryptophan hydroxylase and aromatic amino acid decarboxylase", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1111--1115", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Kang:2009:CPM, author = "Young Kee Kang and Nam Sook Kang", title = "Conformational preferences of {$N$}-methoxycarbonyl proline dipeptide", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1116--1127", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Xu:2009:NED, author = "Hong-Liang Xu and Fang-Fang Wang and Zhi-Ru Li and Bing-Qiang Wang and Di Wu and Wei Chen and Guang-Tao Yu and Feng Long Gu and Yuriko Aoki", title = "The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1128--1134", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Li:2009:CTP, author = "Ji-Lai Li and Cai-Yun Geng and Yuxiang Bu and Xu-Ri Huang and Chia-Chung Sun", title = "Conformational transition pathway in the allosteric process of calcium-induced recoverin: {Molecular} dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1135--1145", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Carbo-Dorca:2009:NQSa, author = "Ramon Carb{\'o}-Dorca and Ana Gallegos and {\'A}ngel J. S{\'a}nchez", title = "Notes on quantitative structure-properties relationships {(QSPR)} (1): a discussion on a {QSPR} dimensionality paradox {(QSPR DP)} and its quantum resolution", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1146--1159", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Seeliger:2009:TGV, author = "Daniel Seeliger and Bert L. {De Groot}", title = "{tCONCOORD-GUI}: {Visually} supported conformational sampling of bioactive molecules", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1160--1166", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Kavathekar:2009:WWI, author = "Ritwik Kavathekar and Subodh Khire and V. Ganesh and Anuja P. Rahalkar and Shridhar R. Gadre", title = "{WebMTA}: a web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1167--1173", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2008", } @Article{Jirouskova:2009:SNU, author = "Zuzana Jirou{\v{s}}kov{\'a} and Radka Svobodov{\'a} Va{\v{r}}ekov{\'a} and Jakub Van{\u{e}}k and Jaroslav Ko{\v{c}}a", title = "Software news and updates electronegativity equalization method: {Parameterization} and validation for organic molecules using the {Merz-Kollman-Singh} charge distribution scheme", journal = j-J-COMPUT-CHEM, volume = "30", number = "7", pages = "1174--1178", month = may, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Dkhissi:2009:CHM, author = "Ahmed Dkhissi and Jean Marie Duc{\'e}r{\'e} and Ralf Blossey and Claude Pouchan", title = "Can the hybrid meta {GGA} and {DFT-D} methods describe the stacking interactions in conjugated polymers?", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1179--1184", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2008", } @Article{Kang:2009:LAS, author = "K. S. Kang and J. W. Davenport and J. Glimm and D. E. Keyes and M. McGuigan", title = "Linear augmented {Slater}-type orbital method for free standing clusters", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1185--1193", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Cramariuc:2009:IDP, author = "Oana Cramariuc and Terttu I. Hukka and Tapio T. Rantala and Helge Lemmetyinen", title = "Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1194--1201", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Yang:2009:PAC, author = "Xue-Gang Yang and Duan Chen and Min Wang and Ying Xue and Yu-Zong Chen", title = "Prediction of antibacterial compounds by machine learning approaches", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1202--1211", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Rey-Stolle:2009:TBM, author = "M. Fernanda Rey-Stolle and Marta Enciso and Antonio Rey", title = "Topology-based models and {NMR} structures in protein folding simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1212--1219", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Derosa:2009:CSD, author = "Pedro A. Derosa", title = "A combined semiempirical-{DFT} study of oligomers within the finite-chain approximation, evolution from oligomers to polymers", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1220--1228", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Arenas:2009:PAB, author = "Miguel Arenas and M. Carmen Villaverde and Fredy Sussman", title = "Prediction and analysis of binding affinities for chemically diverse {HIV-1 PR} inhibitors by the modified {SAFE\_p} approach", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1229--1240", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Jezierska:2009:IOH, author = "Aneta Jezierska and Jaros{\l}aw J. Panek", title = "Investigations of an {OH\dottedbond{}S} hydrogen bond via {Car--Parrinello} and path integral molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1241--1250", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21158", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2008", } @Article{Zhang:2009:EIM, author = "Yan Zhang and Chang-Sheng Wang", title = "Estimation on the intramolecular 10-membered ring {N {H\dottedbond{}O} C} hydrogen-bonding energies in glycine and alanine peptides", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1251--1260", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2008", } @Article{Liegeois:2009:VRO, author = "Vincent Li{\'e}geois and Beno{\^\i}t Champagne", title = "Vibrational {Raman} optical activity of $\pi$-conjugated helical systems: {Hexahelicene} and heterohelicenes", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1261--1278", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2008", } @Article{Jin:2009:SBS, author = "Lin Jin and Yi-Hong Ding", title = "Stability of {$N$}-based sandwich-like energetic complexes {[N$_4$TiN$_4$]$^{2-}$}: {Effect} of spins and counterions", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1279--1289", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2008", } @Article{Gillessen:2009:CSF, author = "Michael Gille{\ss}en and Richard Dronskowski", title = "A combinatorial study of full {Heusler} alloys by first-principles computational methods", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1290--1299", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21152", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2008", } @Article{Devereux:2009:TIF, author = "Michael Devereux and Paul L. A. Popelier and Iain M. McLay", title = "Toward an ab initio fragment database for bioisosterism: {Dependence} of {QCT} properties on level of theory, conformation, and chemical environment", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1300--1318", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Nov 2008", } @Article{Angeli:2009:NIE, author = "Celestino Angeli", title = "On the nature of the $\pi$ $\rightarrow$ $\pi^*$ ionic excited states: the {$V$} state of ethene as a prototype", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1319--1333", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21155", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2008", } @Article{Lee:2009:BHR, author = "Jinhyuk Lee and Sihyun Ham and Wonpil Im", title = "Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distance", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1334--1343", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21154", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2008", } @Article{Qiu:2009:USV, author = "Jian-Ding Qiu and San-Hua Luo and Jian-Hua Huang and Ru-Ping Liang", title = "Using support vector machines for prediction of protein structural classes based on discrete wavelet transform", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1344--1350", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2008", } @Article{Kiyota:2009:MQM, author = "Yasuomi Kiyota and Jun-Ya Hasegawa and Kazuhiro Fujimoto and Ben Swerts and Hiroshi Nakatsuji", title = "A multicore {QM\slash MM} approach for the geometry optimization of chromophore aggregate in protein", journal = j-J-COMPUT-CHEM, volume = "30", number = "8", pages = "1351--1359", month = jun, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21156", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2008", } @Article{Yan:2009:EED, author = "Liuming Yan and Changle Shao and Xiaobo Ji", title = "Evaluation of electroosmotic drag coefficient of water in hydrated sodium perfluorosulfonate electrolyte polymer", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1361--1370", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2008", } @Article{Fuhrmann:2009:NMG, author = "Jan Fuhrmann and Alexander Rurainski and Hans-Peter Lenhof and Dirk Neumann", title = "A new method for the gradient-based optimization of molecular complexes", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1371--1378", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21159", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2008", } @Article{Volkov:2009:BSD, author = "Anatoliy Volkov and Tibor Koritsanszky and Michal Chodkiewicz and Harry F. King", title = "On the basis-set dependence of local and integrated electron density properties: {Application} of a new computer program for quantum-chemical density analysis", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1379--1391", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21160", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2008", } @Article{Suresh:2009:TAN, author = "Cherumuttathu H. Suresh and Neetha Mohan and K. Periya Vijayalakshmi and Renjumon George and Janice M. Mathew", title = "Typical aromatic noncovalent interactions in proteins: a theoretical study using phenylalanine", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1392--1404", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21162", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Barman:2009:IMM, author = "Arghya Barman and Woody Taves and Rajeev Prabhakar", title = "Insights into the mechanism of methionine oxidation catalyzed by metal {(Cu$^{2+}$, Zn$^{2+}$, and Fe$^{3+}$)} --- Amyloid beta {(A$\beta$)} peptide complexes: a computational study", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1405--1413", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Xiao:2009:GCC, author = "Xuan Xiao and Pu Wang and Kuo-Chen Chou", title = "{GPCR-CA}: a cellular automaton image approach for predicting {G}-protein--coupled receptor functional classes", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1414--1423", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21163", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Wu:2009:APH, author = "Jianming Wu and Xin Xu", title = "Accurate prediction of heats of formation by a combined method of {B3LYP} and neural network correction", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1424--1444", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21164", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Kristyan:2009:IPT, author = "Sandor Kristyan", title = "Interesting properties of {Thomas--Fermi} kinetic and {Parr} electron--electron-repulsion {DFT} energy functional generated compact one-electron density approximation for ground-state electronic energy of molecular systems", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1445--1453", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Schwobel:2009:MHB, author = "Johannes Schw{\"o}bel and Ralf-Uwe Ebert and Ralph K{\"u}hne and Gerrit Sch{\"u}{\"u}rmann", title = "Modeling the {H} bond donor strength of {OH}, {NH}, and {CH} sites by local molecular parameters", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1454--1464", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Iori:2009:GAF, author = "F. Iori and R. {Di Felice} and E. Molinari and S. Corni", title = "{GolP}: an atomistic force-field to describe the interaction of proteins with {Au(111)} surfaces in water", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1465--1476", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2008", } @Article{Ramirez-Anguita:2009:FPDb, author = "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Formation pathways of {DMSO$_2$} in the addition channel of the {OH}-initiated {DMS} oxidation: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1477--1489", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2008", } @Article{Nilsson:2009:ETL, author = "Lennart Nilsson", title = "Efficient table lookup without inverse square roots for calculation of pair wise atomic interactions in classical simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1490--1498", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2008", } @Article{Rurainski:2009:CLS, author = "Alexander Rurainski and Andreas Hildebrandt and Hans-Peter Lenhof", title = "A consensus line search algorithm for molecular potential energy functions", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1499--1509", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2008", } @Article{Concu:2009:CCS, author = "Riccardo Concu and Gianni Podda and Eugenio Uriarte and Humberto Gonz{\'a}lez-D{\'\i}az", title = "Computational chemistry study of {3D}-structure-function relationships for enzymes based on {Markov} models for protein electrostatic, {HINT}, and {van der Waals} potentials", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1510--1520", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Dec 2008", } @Article{Wang:2009:RMP, author = "Meiyan Wang and Lin Cheng and Bo Hong and Zhijian Wu", title = "Reaction mechanism of palladium-catalyzed silastannation of allenes by density functional theory", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1521--1531", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Shien:2009:ISC, author = "Dray-Ming Shien and Tzong-Yi Lee and Wen-Chi Chang and Justin Bo-Kai Hsu and Jorng-Tzong Horng and Po-Chiang Hsu and Ting-Yuan Wang and Hsien-Da Huang", title = "Incorporating structural characteristics for identification of protein methylation sites", journal = j-J-COMPUT-CHEM, volume = "30", number = "9", pages = "1532--1543", day = "15", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2009", } @Article{Brooks:2009:CBS, author = "B. R. Brooks and C. L. {Brooks III} and A. D. {Mackerell Jr.} and L. Nilsson and R. J. Petrella and B. Roux and Y. Won and G. Archontis and C. Bartels and S. Boresch and A. Caflisch and L. Caves and Q. Cui and A. R. Dinner and M. Feig and S. Fischer and J. Gao and M. Hodoscek and W. Im and K. Kuczera and T. Lazaridis and J. Ma and V. Ovchinnikov and E. Paci and R. W. Pastor and C. B. Post and J. Z. Pu and M. Schaefer and B. Tidor and R. M. Venable and H. L. Woodcock and X. Wu and W. Yang and D. M. York and M. Karplus", title = "{CHARMM}: the biomolecular simulation program", journal = j-J-COMPUT-CHEM, volume = "30", number = "10", pages = "1545--1614", day = "30", month = jul, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21287", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2009", } @Article{Bonomi:2009:REB, author = "M. Bonomi and A. Barducci and M. Parrinello", title = "Reconstructing the equilibrium {Boltzmann} distribution from well-tempered metadynamics", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1615--1621", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Im:2009:NFE, author = "Wonpil Im and Jinhyuk Lee and Taehoon Kim and Huan Rui", title = "Novel free energy calculations to explore mechanisms and energetics of membrane protein structure and function", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1622--1633", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jun 2009", } @Article{Rosta:2009:ARC, author = "Edina Rosta and H. Lee Woodcock and Bernard R. Brooks and Gerhard Hummer", title = "Artificial reaction coordinate ``tunneling'' in free-energy calculations: the catalytic reaction of {RNase H}", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1634--1641", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Meinke:2009:FED, author = "Jan H. Meinke and Ulrich H. E. Hansmann", title = "Free-energy-driven folding and thermodynamics of the 67-residue protein {GS-$\alpha_3$W} --- a large-scale {Monte Carlo} study", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1642--1648", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21321", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Chen:2009:PRW, author = "Mengen Chen and Wei Yang", title = "On-the-path random walk sampling for efficient optimization of minimum free-energy path", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1649--1653", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Chen:2013:EPR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Das:2009:FES, author = "Payel Das and Jingyuan Li and Ajay K. Royyuru and Ruhong Zhou", title = "Free energy simulations reveal a double mutant avian {H5N1} virus hemagglutinin with altered receptor binding specificity", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1654--1663", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21274", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Christ:2009:CTE, author = "Clara D. Christ and Wilfred F. {Van Gunsteren}", title = "Comparison of three enveloping distribution sampling {Hamiltonians} for the estimation of multiple free energy differences from a single simulation", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1664--1679", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21325", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2009", } @Article{Zhang:2009:AFE, author = "Xin Zhang and Artem B. Mamonov and Daniel M. Zuckerman", title = "Absolute free energies estimated by combining precalculated molecular fragment libraries", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1680--1691", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2009", } @Article{Knight:2009:DFE, author = "Jennifer L. Knight and Charles L. {Brooks III}", title = "$\lambda$-Dynamics free energy simulation methods", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1692--1700", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21295", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Jiao:2009:TLB, author = "Dian Jiao and Jiajing Zhang and Robert E. Duke and Guohui Li and Michael J. Schnieders and Pengyu Ren", title = "Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1701--1711", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21268", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Konig:2009:UUB, author = "Gerhard K{\"o}nig and Stefan Bruckner and Stefan Boresch", title = "Unorthodox uses of {Bennett}'s acceptance ratio method", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1712--1718", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21255", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Fajer:2009:UMF, author = "Mikolai Fajer and Robert V. Swift and J. Andrew McCammon", title = "Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1719--1725", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21285", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Oberhofer:2009:EEF, author = "Harald Oberhofer and Christoph Dellago", title = "Efficient extraction of free energy profiles from nonequilibrium experiments", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1726--1736", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21290", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Vanden-Eijnden:2009:SRT, author = "Eric Vanden-Eijnden", title = "Some recent techniques for free energy calculations", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1737--1747", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21332", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2009", } @Article{VanDamme:2009:CDP, author = "Sofie {Van Damme} and Patrick Bultinck", title = "Conceptual {DFT} properties-based {3D QSAR}: {Analysis} of inhibitors of the nicotine metabolizing {CYP2A6} enzyme", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1749--1757", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Futera:2009:IPS, author = "Zden{\u{e}}k Futera and Julia Klenko and Judit E. {\v{S}}poner and Ji{\v{r}}{\'\i} {\v{S}}poner and Jaroslav V. Burda", title = "Interactions of the ``piano-stool'' {[ruthenium(II) ($\eta^6$-arene)(en)CL]$^+$} complexes with water and nucleobases; ab initio and {DFT} study", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1758--1770", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21179", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Gil:2009:IIC, author = "Adri{\`a} Gil and Mariona Sodupe and Juan Bertran", title = "Influence of ionization on the conformational preferences of peptide models. {Ramachandran} surfaces of {$N$}-formyl-glycine amide and {$N$}-formyl-alanine amide radical cations", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1771--1784", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21178", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Zhang:2009:FPC, author = "Guo-Xu Zhang and Ying Xie and Hai-Tao Yu and Hong-Gang Fu", title = "First-principles calculations of the stability and electronic properties of the {PbTiO$_3$} (110) polar surface", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1785--1798", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21180", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Queyroy:2009:NEE, author = "S{\'e}verine Queyroy and Haruki Nakamura and Ikuo Fukuda", title = "Numerical examination of the extended phase-space volume-preserving integrator by the {Nos{\'e}--Hoover} molecular dynamics equations", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1799--1815", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Song:2009:ETS, author = "Xinli Song and Jicun Li and Hua Hou and Baoshan Wang", title = "Extensive theoretical studies of a new energetic material: {Tetrazino}-tetrazine-tetraoxide {(TTTO)}", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1816--1820", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Jorgensen:2012:LEC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Lopes:2009:PEF, author = "Pedro E. M. Lopes and Guillaume Lamoureux and Alexander D. {Mackerell Jr.}", title = "Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical {Drude} oscillator", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1821--1838", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21183", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Chao:2009:MDS, author = "Shih-Wei Chao and Arvin Huang-Te Li and Sheng D. Chao", title = "Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1839--1849", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Sakuraba:2009:MMT, author = "Shun Sakuraba and Akio Kitao", title = "Multiple {Markov} transition matrix method: {Obtaining} the stationary probability distribution from multiple simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1850--1858", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Luder:2009:SPD, author = "Kai L{\"u}der and Lennart Lindfors and Jan Westergren and Sture Nordholm and Rasmus Persson and Mikaela Pedersen", title = "In silico prediction of drug solubility: 4. {Will} simple potentials suffice?", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1859--1871", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2008", } @Article{Das:2009:PPV, author = "Ujjal Das and Krishnan Raghavachari", title = "Predicting {PH} vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1872--1881", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2008", } @Article{Huang:2009:ESO, author = "Wen Lai Huang", title = "Electronic structures and optical properties of {BiOX (X = F, Cl, Br, I)} via {DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1882--1891", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2008", } @Article{Li:2009:ICB, author = "Huaiyong Li and Siyuan Zhang and Shihong Zhou and Xueqiang Cao", title = "Investigation of chemical bond characteristics, thermal expansion coefficients and bulk moduli of {$\alpha$-R$_2$MoO$_6$} and {R$_2$Mo$_2$O$_7$ (R = rare earths)} by using a dielectric chemical bond method", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1892--1898", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2008", } @Article{Leong:2009:PHC, author = "Max K. Leong and Yen-Ming Chen and Tzu-Hsien Chen", title = "Prediction of human cytochrome {P450 2B6}-substrate interactions using hierarchical support vector regression approach", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1899--1909", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2008", } @Article{Grybos:2009:INM, author = "Robert Grybos and Lubomir Benco and Tomas Bu{\v{c}}ko and J{\"u}rgen Hafner", title = "Interaction of {NO} molecules with {Pd} clusters: {Ab} initio density--functional study", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1910--1922", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2009", } @Article{Hong:2009:ROP, author = "Eun-Jong Hong and Shaun M. Lippow and Bruce Tidor and Tom{\'a}s Lozano-P{\'e}rez", title = "Rotamer optimization for protein design through {MAP} estimation and problem-size reduction", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1923--1945", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2009", } @Article{Tielens:2009:ERF, author = "Frederik Tielens", title = "Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using {DFT} reactivity descriptors", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1946--1951", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Allen:2009:GMG, author = "William J. Allen and Justin A. Lemkul and David R. Bevan", title = "{GridMAT-MD}: a grid-based membrane analysis tool for use with molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1952--1958", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Chen:2009:CTS, author = "Shuang Chen and Jing Ma", title = "Charge transport in stacking metal and metal-free phthalocyanine iodides. {Effects} of packing, dopants, external electric field, central metals, core modification, and substitutions", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "1959--1972", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jan 2009", } @Article{Kim:2009:CSP, author = "Seonah Kim and Anita M. Orendt and Marta B. Ferraro and Julio C. Facelli", title = "Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "1973--1985", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Cai:2009:NIL, author = "Junmeng Cai and Siyu Chen", title = "A new iterative linear integral isoconversional method for the determination of the activation energy varying with the conversion degree", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "1986--1991", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Wu:2009:OBC, author = "Xia Wu and Wensheng Cai and Xueguang Shao", title = "Optimization of bimetallic {Cu--Au} and {Ag--Au} clusters by using a modified adaptive immune optimization algorithm", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "1992--2000", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Hemmateenejad:2009:AMA, author = "Bahram Hemmateenejad and Ahmad R. Mehdipour and Ramin Miri and Mojtaba Shamsipur", title = "Application of {MOLMAP} approach for {QSAR} modeling of various biological activities using substituent electronic descriptors", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2001--2009", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Marti:2009:HQC, author = "Konrad H. Marti and Markus Reiher", title = "Haptic quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2010--2020", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Grosdidier:2009:BDP, author = "Aur{\'e}lien Grosdidier and Vincent Zoete and Olivier Michielin", title = "Blind docking of 260 protein--ligand complexes with {EADock 2.0}", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2021--2030", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Chen:2009:MSA, author = "Weiyang Chen and Bo Liao and Wen Zhu and Xuyu Xiang", title = "Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithm", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2031--2038", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2009", } @Article{Iwaoka:2009:SFF, author = "Michio Iwaoka and Naoki Kimura and Daisuke Yosida and Toshiya Minezaki", title = "The {SAAP} force field: {Development} of the single amino acid potentials for 20 proteinogenic amino acids and {Monte Carlo} molecular simulation for short peptides", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2039--2055", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2009", } @Article{Lin:2009:NHD, author = "Jian Lin and Kechen Wu and Mingxin Zhang", title = "A new hybrid {DFT} approach to electronic excitation and first hyperpolarizabilities of transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2056--2063", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jan 2009", } @Article{Donckels:2009:KBM, author = "Brecht M. R. Donckels and Dirk J. W. {De Pauw} and Peter A. Vanrolleghem and Bernard {De Baets}", title = "A kernel-based method to determine optimal sampling times for the simultaneous estimation of the parameters of rival mathematical models", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2064--2077", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2009", } @Article{Piris:2009:IDO, author = "M. Piris and J. M. Ugalde", title = "Iterative diagonalization for orbital optimization in natural orbital functional theory", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2078--2086", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2009", } @Article{Bachler:2009:TDD, author = "Vinzenz Bachler", title = "Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex {[Ni(L$^{ISQ}$)$_2$] (L$^{ISQ}$ = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1$^-$))} and its monoanion and dication", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2087--2098", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2009", } @Article{Carbo-Dorca:2009:NQSb, author = "Ramon Carb{\'o}-Dorca and Ana Gallegos Saliner", title = "Notes on quantitative structure-properties relationships {(QSPR)} part 2: the role of the number of atoms as a molecular descriptor", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2099--2104", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Yu:2009:ECS, author = "Wenbo Yu and Xuee Xu and Hongbao Li and Rui Pang and Kun Fang and Zijing Lin", title = "Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2105--2121", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Wang:2009:PPT, author = "Yang Wang", title = "Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: a new strategy utilizing three-dimensional electron delocalization", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2122--2126", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{He:2009:EPS, author = "Yi He and Yi Xiao and Adam Liwo and Harold A. Scheraga", title = "Exploring the parameter space of the coarse-grained {UNRES} force field by random search: {Selecting} a transferable medium-resolution force field", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2127--2135", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Huang:2009:MDS, author = "Yongqi Huang and Huifang Li and Yuxiang Bu", title = "Molecular dynamics simulation exploration of cooperative migration mechanism of calcium ions in sarcoplasmic reticulum {Ca$^{2+}$-ATPase}", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2136--2145", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Brookes:2009:IPL, author = "Nigel J. Brookes and David C. Graham and Gemma Christian and Robert Stranger and Brian F. Yates", title = "The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes --- a theoretical study using the {ONIOM} method", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2146--2156", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2009", } @Article{Martinez:2009:PPB, author = "L. Mart{\'\i}nez and R. Andrade and E. G. Birgin and J. M. Mart{\'\i}nez", title = "{{\sc Packmol}}: a package for building initial configurations for molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "13", pages = "2157--2164", month = oct, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2009", } @Article{Zhou:2009:CAC, author = "Zhigang Zhou and Yanli Wang and Stephen H. Bryant", title = "Computational analysis of the cathepsin {B} inhibitors activities through {LR-MMPBSA} binding affinity calculation based on docked complex", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2165--2175", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Lu:2009:GEA, author = "Shih-I Lu", title = "{Gibbs} energy of activation for thermal isomerization of {(1Z)-acetaldehyde} hydrazone and {(1Z)-acetaldehyde N,N-dimethylhydrazone} by {Gaussian-4} theory and {CCSD(T)\slash CBS} computations", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2176--2180", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Lee:2009:SEE, author = "Gab-Yong Lee", title = "Substituent effect on electron affinity, gas-phase basicity, and structure of monosubstituted propynyl radicals and their anions: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2181--2186", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Sherrill:2009:ASF, author = "C. David Sherrill and Bobby G. Sumpter and Mutasem O. Sinnokrot and Michael S. Marshall and Edward G. Hohenstein and Ross C. Walker and Ian R. Gould", title = "Assessment of standard force field models against high-quality ab initio potential curves for prototypes of $\pi$\doublebond{}$\pi$, {CH\slash$\pi$}, and {SH\slash $\pi$} interactions", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2187--2193", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Liu:2009:COR, author = "Hong-Xia Liu and Ying Wang and Lei Yang and Jing-Yao Liu and Hong Gao and Ze-Sheng Li and Chia-Chung Sun", title = "{CH$_3$NHNH$_2$ + OH} reaction: Mechanism and dynamics studies", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2194--2204", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Liao:2009:BCM, author = "Bo Liao and Weiyang Chen and Xingming Sun and Wen Zhu", title = "A binary coding method of {RNA} secondary structure and its application", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2205--2212", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2009", } @Article{Miura:2009:ITT, author = "Masanori Miura and Yuriko Aoki", title = "Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2213--2230", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2009", } @Article{Song:2009:MIP, author = "Yifan Song and Junjun Mao and M. R. Gunner", title = "{MCCE2}: {Improving} protein {$pK_a$} calculations with extensive side chain rotamer sampling", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2231--2247", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2009", } @Article{Chen:2009:MCI, author = "Lei Chen and Lin Lu and Kairui Feng and Wenjin Li and Jie Song and Lulu Zheng and Youlang Yuan and Zhenbin Zeng and Kaiyan Feng and Wencong Lu and Yudong Cai", title = "Multiple classifier integration for the prediction of protein structural classes", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2248--2254", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21230", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2009", } @Article{Zhou:2009:FFC, author = "Chenggang Zhou and Jinping Wu and Liang Chen and Yang Wang and Hansong Cheng and Robert C. Forrey", title = "Force field for copper clusters and nanoparticles", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2255--2266", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2009", } @Article{Imai:2009:AIB, author = "Yumi N. Imai and Yoshihisa Inoue and Isao Nakanishi and Kazuo Kitaura", title = "{Amide-$\pi$} interactions between formamide and benzene", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2267--2276", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2009", } @Article{Zou:2009:HPQ, author = "Dongsheng Zou and Zhongshi He and Jingyuan He", title = "$\beta$-Hairpin prediction with quadratic discriminant analysis using diversity measure", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2277--2284", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2009", } @Article{Rupp:2009:DPH, author = "Matthias Rupp and Petra Schneider and Gisbert Schneider", title = "Distance phenomena in high-dimensional chemical descriptor spaces: {Consequences} for similarity-based approaches", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2285--2296", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2009", } @Article{Shyu:2009:RBU, author = "Conrad Shyu and F. Marty Ytreberg", title = "Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2297--2304", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2009", } @Article{Rohrig:2009:DHP, author = "Ute F. R{\"o}hrig and Aur{\'e}lien Grosdidier and Vincent Zoete and Olivier Michielin", title = "Docking to heme proteins", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2305--2315", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21244", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Mar 2009", } @Article{Rivero:2009:PPW, author = "Pablo Rivero and Christoph Loschen and Ib{\'e}rio {De P. R. Moreira} and Francesc Illas", title = "Performance of plane-wave-based {LDA + U} and {GGA + U} approaches to describe magnetic coupling in molecular systems", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2316--2326", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Mar 2009", } @Article{Kepenekian:2009:EFN, author = "Mika{\"e}l Kepenekian and Vincent Robert and Boris {Le Guennic} and Coen {De Graaf}", title = "Energetics of {[Fe(NCH)$_6$]$^{2+}$} via {CASPT2} calculations: a spin-crossover perspective", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2327--2333", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2009", } @Article{Kan:2009:TPR, author = "Wei Kan and Hua Zhong and Hai-Tao Yu", title = "Theoretical prediction regarding structural and thermodynamical characteristics of stable {CH$_3$PO$_2$} isomers and unimolecular decomposition mechanisms of species {CH$_3$P(\doublebond{}O)$_2$}, {CH$_3$O\bond{}P\doublebond{}O}, and {CH$_2$\doublebond{}P(\doublebond{}O)OH}", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2334--2350", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21241", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2009", } @Article{Narumi:2009:CPG, author = "Tetsu Narumi and Kenji Yasuoka and Makoto Taiji and Siegfried H{\"o}finger", title = "Current performance gains from utilizing the {GPU} or the {ASIC MDGRAPE-3} within an enhanced {Poisson Boltzmann} approach", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2351--2357", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21257", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Apr 2009", } @Article{Zhao:2009:FPI, author = "Erjun Zhao and Bo Hong and Jian Meng and Zhijian Wu", title = "First principles investigation on the ultra-incompressible and hard {TaN}", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2358--2363", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2009", } @Article{Gorecki:2009:RRM, author = "Adam G{\'o}recki and Marcin Szypowski and Maciej D{\l}ugosz and Joanna Trylska", title = "{RedMD} --- reduced molecular dynamics package", journal = j-J-COMPUT-CHEM, volume = "30", number = "14", pages = "2364--2373", day = "15", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Feb 2009", } @Article{Delalande:2009:CMA, author = "Olivier Delalande and Nicolas F{\'e}rey and Gilles Grasseau and Marc Baaden", title = "Complex molecular assemblies at hand via interactive simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2375--2387", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2009", } @Article{Zhang:2009:MDS, author = "Xin Zhang and Ruibo Wu and Lingchun Song and Yuchun Lin and Menghai Lin and Zexing Cao and Wei Wu and Yirong Mo", title = "Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2388--2401", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21238", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Apr 2009", } @Article{Apgar:2009:CEM, author = "James R. Apgar and Seungsoo Hahn and Gevorg Grigoryan and Amy E. Keating", title = "Cluster expansion models for flexible-backbone protein energetics", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2402--2413", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21249", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Gidofalvi:2009:CDE, author = "Gergely Gidofalvi and Ron Shepard", title = "Computation of determinant expansion coefficients within the graphically contracted function method", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2414--2419", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21275", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Pacios:2009:STB, author = "Luis F. Pacios and V{\'\i}ctor M. Campos and Irene Merino and Luis G{\'o}mez", title = "Structures and thermodynamics of biphenyl dihydrodiol stereoisomers and their metabolites in the enzymatic degradation of arene xenobiotics", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2420--2432", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21248", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Chen:2009:IDR, author = "Hsin-Tsung Chen and Jee-Gong Chang and Hui-Lung Chen and Shin-Pon Ju", title = "Identifying the {O$_2$} diffusion and reduction mechanisms on {CeO$_2$} electrolyte in solid oxide fuel cells: a {DFT + U} study", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2433--2442", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21247", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Sgrignani:2009:IDS, author = "Jacopo Sgrignani and Claudia Bonaccini and Giovanni Grazioso and Matteo Chioccioli and Andrea Cavalli and Paola Gratteri", title = "Insights into docking and scoring neuronal $\alpha$4$\beta$2 nicotinic receptor agonists using molecular dynamics simulations and {QM\slash MM} calculations", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2443--2454", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21251", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Golmohammadi:2009:POW, author = "Hassan Golmohammadi", title = "Prediction of octanol--water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2455--2465", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21243", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Cerqueira:2009:ESS, author = "N. M. F. S. A. Cerqueira and P. J. Gonzalez and C. D. Brondino and M. J. Rom{\~a}o and C. C. Rom{\~a}o and I. Moura and J. J. G. Moura", title = "The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductase", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2466--2484", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21280", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2009", } @Article{Bailey:2009:MSE, author = "A. G. Bailey and C. P. Lowe", title = "{MILCH SHAKE}: an efficient method for constraint dynamics applied to alkanes", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2485--2493", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21237", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Patra:2009:ANN, author = "Jagdish C. Patra and Onkar Singh", title = "Artificial neural networks-based approach to design {ARIs} using {QSAR} for diabetes mellitus", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2494--2508", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21240", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Wang:2009:FPS, author = "Lu Wang and Jijun Zhao and Zhen Zhou and S. B. Zhang and Zhongfang Chen", title = "First-principles study of molecular hydrogen dissociation on doped {Al$_{12}$X (X = B, Al, C, Si, P, Mg, and Ca)} clusters", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2509--2514", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21239", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Korchowiec:2009:ECT, author = "Jacek Korchowiec and Jakub Lewandowski and Marcin Makowski and Feng Long Gu and Yuriko Aoki", title = "Elongation cutoff technique armed with quantum fast multipole method for linear scaling", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2515--2525", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21252", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Chang:2009:ISV, author = "Wen-Chi Chang and Tzong-Yi Lee and Dray-Ming Shien and Justin Bo-Kai Hsu and Jorng-Tzong Horng and Po-Chiang Hsu and Ting-Yuan Wang and Hsien-Da Huang and Rong-Long Pan", title = "Incorporating support vector machine for identifying protein tyrosine sulfation sites", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2526--2537", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21258", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Galvez:2009:CTT, author = "Oscar G{\'a}lvez and Pedro C. G{\'o}mez and Luis F. Pacios", title = "Characterization of two types of intermolecular interactions on halogen monoxide monohydrates", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2538--2549", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21260", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Yoshizawa:2009:REC, author = "Terutaka Yoshizawa and Masahiko Hada", title = "Relativistic and electron-correlation effects on magnetizabilities investigated by the {Douglas-Kroll-Hess} method and the second-order {M{\o}ller--Plesset} perturbation theory", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2550--2566", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21261", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Sun:2009:APE, author = "Chang-Liang Sun and Xiao-Nan Jiang and Chang-Sheng Wang", title = "An analytic potential energy function for the amide--amide and amide--water intermolecular hydrogen bonds in peptides", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2567--2575", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21266", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Toropov:2009:QME, author = "Andrey A. Toropov and Alla P. Toropova and Emilio Benfenati and Alberto Manganaro", title = "{QSPR} modeling of enthalpies of formation for organometallic compounds by {SMART}-based optimal descriptors", journal = j-J-COMPUT-CHEM, volume = "30", number = "15", pages = "2576--2582", day = "30", month = nov, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21263", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Nakata:2009:MRS, author = "Ayako Nakata and Takao Tsuneda and Kimihiko Hirao", title = "Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2583--2593", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21262", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Ishikawa:2009:TSP, author = "Takeshi Ishikawa and Takakazu Ishikura and Kazuo Kuwata", title = "Theoretical study of the prion protein based on the fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2594--2601", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21265", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Omori:2009:LRT, author = "Satoshi Omori and Sotaro Fuchigami and Mitsunori Ikeguchi and Akinori Kidera", title = "Linear response theory in dihedral angle space for protein structural change upon ligand binding", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2602--2608", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21269", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Cho:2009:EQM, author = "Art E. Cho and David Rinaldo", title = "Extension of {QM\slash MM} docking and its applications to metalloproteins", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2609--2616", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21270", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Wei:2009:PCT, author = "Yin Wei and Bandaru Sateesh and Boris Maryasin and G. N. Sastry and Hendrik Zipse", title = "The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2617--2624", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21271", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Nakamura:2009:RKD, author = "Takashi Nakamura and Azusa Yamaguchi and Hirotaka Kondo and Hirofumi Watanabe and Tatsuo Kurihara and Nobuyoshi Esaki and Shuichi Hirono and Shigenori Tanaka", title = "Roles of {K151} and {D180} in {L}-2-haloacid dehalogenase from {Pseudomonas} sp. {YL}: {Analysis} by molecular dynamics and ab initio fragment molecular orbital calculations", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2625--2634", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21273", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2009", } @Article{Hamaneh:2009:RPH, author = "Mehdi Bagheri Hamaneh and Matthias Buck", title = "Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2635--2644", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21246", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2009", } @Article{Evarestov:2009:AEL, author = "R. A. Evarestov and M. V. Losev", title = "All-electron {LCAO} calculations of the {LiF} crystal phonon spectrum: {Influence} of the basis set, the exchange-correlation functional, and the supercell size", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2645--2655", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21259", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2009", } @Article{Saito:2009:FFP, author = "Minoru Saito and Isao Okazaki", title = "Force-field parameters of the {$\Psi$} and {$\Phi$} around glycosidic bonds to oxygen and sulfur atoms", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2656--2665", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21245", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2009", } @Article{Sandberg:2009:CAH, author = "Thomas Sandberg and Matti Hotokka", title = "Conformational analysis of hydroxymatairesinol in aqueous solution with molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2666--2673", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21293", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2009", } @Article{Zheng:2009:DSC, author = "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and Nuanqing Wang and Yueming Peng", title = "{DFT} study of the carbon- and nitrogen-pivot lariat crown ethers and their complexes with alkali metal cations: {Na$^+$}, {K$^+$}", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2674--2683", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21282", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Huang:2009:FPC, author = "Wen Lai Huang", title = "First-principles calculations on the energetics, electronic structures and magnetism of {SrFeO$_2$}", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2684--2693", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21283", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Chen:2009:EMI, author = "Xiaohua Chen and Dianxiang Xing and Liang Zhang and Robert I. Cukier and Yuxiang Bu", title = "Effect of metal ions on radical type and proton-coupled electron transfer channel: {$\sigma$-Radical} vs $\pi$-radical and $\sigma$-channel vs $\pi$-channel in the imide units", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2694--2705", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21284", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Zheng:2009:ITS, author = "Han Zheng and Shenglong Wang and Yingkai Zhang", title = "Increasing the time step with mass scaling in {Born--Oppenheimer} ab initio {QM\slash MM} molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2706--2711", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21296", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Mitra:2009:QAP, author = "Indrani Mitra and Kunal Roy and Achintya Saha", title = "{QSAR} of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2712--2722", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21298", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Liu:2009:TDD, author = "Yufang Liu and Junxia Ding and Ruiqiong Liu and Deheng Shi and Jinfeng Sun", title = "Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2723--2727", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21297", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Oda:2009:ESA, author = "Akifumi Oda and Noriyuki Yamaotsu and Shuichi Hirono", title = "Evaluation of the searching abilities of {HBOP} and {HBSITE} for binding pocket detection", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2728--2737", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21299", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Zhou:2009:GSB, author = "Peng Zhou and Jianwei Zou and Feifei Tian and Zhicai Shang", title = "Geometric similarity between {protein--RNA} interfaces", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2738--2751", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21300", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Sousa:2009:CAP, author = "S{\'e}rgio F. Sousa and Emanuela S. Carvalho and Diana M. Ferreira and Isabel S. Tavares and Pedro A. Fernandes and Maria Jo{\~a}o Ramos and Jos{\'e} A. N. F. Gomes", title = "Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2752--2763", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Jimenez-Halla:2009:TAT, author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and Llu{\'i}s Blancafort and Juvencio Robles and Miquel Sol{\`a}", title = "Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2764--2776", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Jimenez-Halla:2011:ETA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Kritayakornupong:2009:SDP, author = "Chinapong Kritayakornupong", title = "Structural and dynamical properties of the {V$^{3+}$} ion in dilute aqueous solution: an ab initio {QM\slash MM} molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2777--2783", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21278", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Bickelhaupt:2009:BRB, author = "F. Matthias Bickelhaupt", title = "Book Review: {{\booktitle{A chemist's guide to valence bond theory}}, by Sason S. Shaik and Philippe C. Hiberty, John Wiley \& Sons, Inc., Hoboken, New Jersey, 2008, 311 pp. ISBN-10 0-470-03735-0}", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2784--2784", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21242", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2009", } @Article{Morris:2009:AAA, author = "Garrett M. Morris and Ruth Huey and William Lindstrom and Michel F. Sanner and Richard K. Belew and David S. Goodsell and Arthur J. Olson", title = "{AutoDock4} and {AutoDockTools4}: {Automated} docking with selective receptor flexibility", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2785--2791", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21256", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2009", } @Article{Jimenez-Halla:2011:ETA, author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and Llu{\'i}s Blancafort and Juvencio Robles and Miquel Sol{\`a}", title = "Erratum: {Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts}", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "372--373", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21672", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Jimenez-Halla:2009:TAT}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Bondesson:2012:EBS, author = "Laban Bondesson and Elias Rudberg and Yi Luo and Pawe{\l} Sa{\l}ek", title = "Erratum: {``Basis set dependence of solute--solvent interaction energy of benzene in water: a HF\slash DFT study''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "354--354", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21977", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Bondesson:2008:BSD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Nov 2011", remark = "Correction applied to author line in online article.", } @Article{Heringer:2012:EAE, author = "D. Heringer and T. A. Niehaus and M. Wanko and Th. Frauenheim", title = "Erratum: {``Analytical excited state forces for the time-dependent density-functional tight-binding method'' [J. Comp. Chem. {\bf 28}, 2589]}", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "593--593", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Heringer:2007:AES}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2011", } @Article{vanLenthe:2012:LEE, author = "J. H. van Lenthe and H. B. Broer-Braam and Z. Rashid", title = "Letters to the Editor: On the efficiency of {VBSCF} algorithms, a comment on {``An efficient algorithm for energy gradients and orbital optimization in valence bond theory''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "911--913", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Song:2009:EAE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Wu:2012:LER, author = "Wei Wu and Yirong Mo", title = "Letters to the Editor: Reply to comment on the paper {``An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "914--915", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{Jorgensen:2012:LEC, author = "Kameron R. Jorgensen and Angela K. Wilson", title = "Letters to the Editor: Comment on the paper {``Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)'' by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang}", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1967--1968", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Song:2009:ETS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Chen:2013:EPR, author = "M. E. Chen and W. Yang", title = "Erratum: {On-the-path random walk sampling for efficient optimization of minimum free energy path}", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2400--2400", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Chen:2009:PRW}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Aug 2013", } %%% ==================================================================== %%% Cross-referenced entries and reviewed books must come last. They %%% are sorted by citation label. @Book{Shaik:2008:CGV, author = "Sason S. Shaik and Philippe C. Hiberty", title = "A Chemist's Guide to Valence Bond Theory", publisher = pub-WI, address = pub-WI:adr, pages = "xiv + 316", year = "2008", ISBN = "0-470-03735-0 (hardcover)", ISBN-13 = "978-0-470-03735-5 (hardcover)", LCCN = "QD469 .S48 2008", bibdate = "Fri Nov 30 18:19:29 MST 2012", bibsource = "http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; z3950.loc.gov:7090/Voyager", URL = "http://www.loc.gov/catdir/enhancements/fy0745/2007040432-d.html; http://www.loc.gov/catdir/enhancements/fy0801/2007040432-t.html; http://www.loc.gov/catdir/enhancements/fy0806/2007040432-b.html", acknowledgement = ack-nhfb, subject = "Valence (Theoretical chemistry)", } @Book{Young:2011:CCP, author = "David C. Young", title = "Computational Chemistry: a Practical Guide for Applying Techniques to Real-World Problems", publisher = pub-WILEY, address = pub-WILEY:adr, pages = "xxiv + 381", year = "2011", ISBN = "0-470-88008-2", ISBN-13 = "978-0-470-88008-1", LCCN = "QD39.3.M3", bibdate = "Fri Nov 30 07:35:54 MST 2012", bibsource = "fsz3950.oclc.org:210/WorldCat; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, tableofcontents = "BASIC TOPICS. Fundamental Principles \\ Ab initio Methods \\ Semiempirical Methods \\ Density Functional Theory \\ Molecular Mechanics \\ Molecular Dynamics and Monte Carlo Simulations \\ Predicting Molecular Geometry \\ Constructing a Z-Matrix \\ Using Existing Basis Sets \\ Molecular Vibrations \\ Population Analysis \\ Other Chemical Properties \\ The Importance of Symmetry \\ Efficient Use of Computer Resources \\ How to Conduct a Computational Research Project \\ ADVANCED TOPICS. Finding Transition Structures \\ Reaction Coordinates \\ Reaction Rates \\ Potential Energy Surfaces \\ Conformation Searching \\ Fixing Self-Consistent Field Convergence Problems \\ QM/MM. Solvation \\ Electronic Excited States \\ Size Consistency \\ Spin Contamination \\ Basis Set Customization \\ Force Field Customization \\ Structure \\ Property Relationships \\ Computing NMR Chemical Shifts \\ Nonlinear Optical Properties \\ Relativistic Effects \\ Band Structures \\ Mesoscale Methods \\ Synthesis Route Prediction \\ APPLICATIONS. The Computational Chemist's View of the Periodic Table \\ Biomolecules \\ Simulating Liquids \\ Polymers \\ Solids and Surfaces \\ Appendix: Software Packages \\ Appendix 1: Integrated Packages \\ Appendix 2: Ab initio and DFT Software \\ Appendix 3: Semiempirical Software \\ Appendix 4: Molecular Mechanics/Molecular Dynamics/Monte Carlo Software \\ Appendix 5: Graphics Packages \\ Apendix 6: Special-purpose Programs", } @Proceedings{Lipkowitz:1999:RCC, editor = "Kenny B. Lipkowitz and Donald B. Boyd", booktitle = "{Reviews in Computational Chemistry}", title = "{Reviews in Computational Chemistry}", publisher = "Wiley-VCH", address = "New York, NY, USA", pages = "426", year = "1999", ISBN = "0-471-33135-X", ISBN-13 = "978-0-471-33135-3", LCCN = "????", bibdate = "Fri Nov 30 07:32:53 MST 2012", bibsource = "fsz3950.oclc.org:210/WorldCat; http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib", acknowledgement = ack-nhfb, remark = "Papers. Held at the 211th National meeting of the American Chemical Society. Also known as COMP.", } @Book{Schleyer:1998:ECC, editor = "Paul von Ragu{\'e} Schleyer", booktitle = "Encyclopedia of Computational Chemistry", title = "Encyclopedia of Computational Chemistry", publisher = pub-WILEY, address = pub-WILEY:adr, pages = "xxix + 3429 (5 volumes)", year = "1998", ISBN = "0-471-96588-X (hardback)", ISBN-13 = "978-0-471-96588-6 (hardback)", LCCN = "QD39.3.E46 E53 1998", bibdate = "Fri Nov 30 07:28:51 MST 2012", bibsource = "http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; z3950.loc.gov:7090/Voyager", URL = "http://www.loc.gov/catdir/description/wiley032/98037164.html", acknowledgement = ack-nhfb, subject = "Chemistry; Data processing; Encyclopedias; Computer simulation", tableofcontents = "v. 1. A-D \\ v. 2. E-L \\ v. 3. M-P \\ v. 4. Q-S \\ v. 5. \\ T-Z, Index", }