%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "1.03", %%% date = "13 October 2017", %%% time = "09:09:42 MDT", %%% filename = "jcomputchem1980.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 = "36682 21249 78355 850769", %%% 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 1980--1989; other decades %%% are covered in the companion bibliographies %%% jcomputchem1990.bib, jcomputchem2000.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 1.03, the COMPLETE year coverage looked %%% like this: %%% %%% 1977 ( 1) 1982 ( 82) 1987 ( 138) %%% 1978 ( 0) 1983 ( 78) 1988 ( 110) %%% 1979 ( 0) 1984 ( 87) 1989 ( 103) %%% 1980 ( 57) 1985 ( 88) %%% 1981 ( 63) 1986 ( 87) %%% %%% Article: 892 %%% Book: 2 %%% %%% Total entries: 894 %%% %%% 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-WILEY = "John Wiley"} @String{pub-WILEY:adr = "New York, NY, USA"} %%% ==================================================================== %%% Bibliography entries, sorted in publication order, with %%% `bibsort -byvolume': @Article{Kelsey:1980:OTB, author = "Donald R. Kelsey", title = "Orbital topology. {I}. {A} basic topological model for chemical systems, an orbital mapping technique, and analyses of model, thermal electrocyclic reactions", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "3--20", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kelsey:1980:OTI, author = "Donald R. Kelsey", title = "Orbital topology. {II}. {Orbital} mapping of unsymmetrical molecules. {A} survey of the thermal isomerizations of {Dewar} isomers of isoelectronically substituted benzenes, cyclopentadienes, and cyclopentadienyl ions", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "21--29", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1980:SES, author = "N. L. Allinger and Y. Yuh and J. T. Sprague", title = "The structure and energies of some unsaturated four-membered ring carbocycles", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "30--35", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chesnut:1980:SOI, author = "D. B. Chesnut and F. W. Whitehurst", title = "A simplex optimized {INDO} calculation of {$^{13}$C} chemical shifts in hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "36--45", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pottle:1980:CAP, author = "C. Pottle and M. S. Pottle and R. W. Tuttle and R. J. Kinch and H. A. Scheraga", title = "Conformational analysis of proteins: {Algorithms} and data structures for array processing", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "46--58", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Norman:1980:MMB, author = "Joe G. {Norman Jr.} and P. Barry Ryan", title = "Metal--metal bond energies in {Mo$_2$}, {Mo$_2$Cl}, and {Mo$_2$(O$_2$CH)$_4$}", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "59--63", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rothman:1980:PSM, author = "Michael J. Rothman and Lawrence S. Bartell and Carl S. Ewig and John R. {Van Wazer}", title = "A pseudopotential {SCF-MO} study of {Te}", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "64--68", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cooper:1980:SCP, author = "Ian L. Cooper and Christopher N. M. Pounder", title = "A systematic {CI} procedure with modified virtual orbitals", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "69--75", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Iroff:1980:GMG, author = "Linda D. Iroff", title = "On the gearing of methyl groups in hexamethylbenzene", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "76--80", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Collins:1980:ISE, author = "John B. Collins and Andrew {Streitwieser Jr.}", title = "Integrated spatial electron populations in molecules: {Application} to simple molecules", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "81--87", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tseng:1980:AXC, author = "T. J. Tseng and S. H. Hong and M. A. Whitehead", title = "Atomic {X$_\alpha$} calculations based on {E$^{HFS}$} ($\alpha$) = {E$^{exp}$}", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "88--93", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kausch:1980:ISP, author = "Michael Kausch and Paul von Ragu{\'e} Schleyer", title = "Isomeric structures of protonated ozone: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "94--98", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jeffrey:1980:AMM, author = "G. A. Jeffrey and R. Taylor", title = "The application of molecular mechanics to the structures of carbohydrates", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "99--109", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1980:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "1", number = "1", pages = "fmi--fmi", month = "Spring", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Meyer:1980:MMO, author = "A. Y. Meyer", title = "Molecular mechanics of organic halides. {III}. {Fluorinated} olefins", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "111--117", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hinde:1980:TAS, author = "Alan L. Hinde and Addy Pross and Leo Radom", title = "A theoretical approach to substituent effects. {Interactions} between directly bonded groups in the neutrals {X NH$_2$}, {X OH}, and {X F} and the anions {X NH$^-$} and {X O$^-$}", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "118--128", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schweig:1980:CHC, author = "Armin Schweig and Walter Thiel", title = "The {C$_4$H$_4$CO} potential surface. {Reactions} involving bicyclo[2.1.0]pentenone", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "129--133", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mezey:1980:RIC, author = "Paul G. Mezey and Ch. V. S. Ramachandra Rao", title = "On the relative importance of core and valence shell representations in the calculation of conformational energies using small {Gaussian} basis sets", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "134--140", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Demare:1980:CES, author = "G. R. Demar{\'e} and M. R. Peterson and I. G. Csizmadia and O. P. Strausz", title = "Conformational energy surfaces of triplet-state isomeric methyloxiranes", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "141--148", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1980:GTC, author = "K. Balasubramanian and Joyce J. Kaufman and Walter S. Koski and Alexandru T. Balaban", title = "Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "149--157", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Feller:1980:TSP, author = "David Feller and Weston Thatcher Borden and Ernest R. Davidson", title = "A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "158--166", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1980:ISG, author = "Charles W. Bock and Mendel Trachtman and Philip George", title = "An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans-thiolformic acid", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "167--177", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mezey:1980:NDM, author = "P. G. Mezey and O. P. Strausz and R. K. Gosavi", title = "A note on density matrix extrapolation and multiple solutions of the unrestricted {Hartree--Fock} equations", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "178--180", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1980:TPF, author = "N. L. Allinger and S. {Profeta Jr.}", title = "The torsional potential function for $n$-butane", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "181--184", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hinchliffe:1980:BIR, author = "Alan Hinchliffe", title = "The barrier to internal rotation in {Ge$_2$H$_6$}", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "185--188", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wirth:1980:TCC, author = "David Wirth and Nathan L. Bauld", title = "A theoretical comparison of cationic and anionic homoaromaticity: {Reinforcement} of cationic homoaromaticity by $\sigma$-nonclassical effects", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "189--191", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Burkert:1980:AMM, author = "Ulrich Burkert", title = "Applications of molecular mechanics calculations in carbohydrate chemistry. {I}. {Conformational} and constitutional equilibria of tetraoxabicyclo[4.4.0]- and -[5.3.0] decanes, bicyclic diacetals of alditols", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "192--198", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pople:1980:SCT, author = "John A. Pople and Ute Seeger and Rolf Seeger and Paul V. R. Schleyer", title = "The structure of carbon trioxide", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "199--203", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1980:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "1", number = "2", pages = "fmi--fmi", month = "Summer", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tatewaki:1980:SPN, author = "Hiroshi Tatewaki and Sigeru Huzinaga", title = "A systematic preparation of new contracted {Gaussian}-type orbital sets. {III}. {Second}-row atoms from {Li} through ne", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "205--228", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Meyer:1980:CAC, author = "Edgar F. {Meyer Jr.}", title = "The computational application of the {Cahn--Ingold--Prelog} rules 1 and 2", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "229--232", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{McManus:1980:EMS, author = "Samuel P. McManus and Maurice R. Smith and Margaret B. Smith and Steven G. Shafer", title = "Evaluation of {MINDO} \slash 3 calculated structures. {II}. {Branching} errors in alkanes and cycloalkanes", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "233--239", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rauk:1980:ESO, author = "Arvi Rauk and H. Allan Peoples", title = "The electronic structure and optical activity of conjugated dienes: {1,3-Butadiene} and $\alpha$- and $\beta$-phellandrene", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "240--256", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sprague:1980:GMM, author = "Joseph T. Sprague and Norman L. Allinger", title = "Graphite: a molecular mechanics treatment", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "257--260", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hall:1980:AMP, author = "David Hall and Christine E. L. Headford", title = "An analysis of the molecular packing of maleic hydrazide", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "261--265", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{VanGunsteren:1980:MCE, author = "W. F. {Van Gunsteren} and M. Karplus", title = "A method for constrained energy minimization of macromolecules", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "266--274", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ball:1980:QCIa, author = "John R. Ball and Colin Thomson", title = "Quantum chemical investigations of charge transfer interactions in relation to the electronic theory of cancer. {II}", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "275--280", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1980:ICR, author = "Norman L. Allinger and Ulrich Burkert and Salvatore {Profeta Jr.}", title = "Ab initio calculations of the rotational potential functions for propylamine and ethylmethylamine", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "281--284", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Burkert:1980:ICR, author = "Ulrich Burkert", title = "Ab initio calculations of the rotational potential functions for propanol and ethyl methyl ether", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "285--287", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Srivastava:1980:ESB, author = "S. K. Srivastava and P. C. Mishra", title = "Electronic structure of benzaldehyde: a comparative study of the lowest excited singlet $\pi^* \leftarrow \pi$ and $\pi^* \leftarrow n$ states", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "288--294", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pross:1980:TAS, author = "Addy Pross and Leo Radom", title = "A theoretical approach to substituent effects. {Structural} consequences of electrostatic and orbital interactions in model mono- and disubstituted methanes", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "295--300", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lavery:1980:EPY, author = "Richard Lavery and Marcal {De Oliveira} and Bernard Pullman", title = "The electrostatic potential of yeast {tRNA$^{Phe}$}. {II}. {The} potentials of the phosphate groups in their various conformational states", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "301--306", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1980:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "1", number = "3", pages = "fmi--fmi", month = "Autumn", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Whiteside:1980:SEC, author = "Robert A. Whiteside and Raghavachari Krishnan and John A. Pople and Mary-Beth Krogh-Jespersen and Paul von Rag{\'u}e Schleyer and Gottfried Wenke", title = "Small elemental clusters. {I}. {The} structures of {Be$_2$}, {Be$_3$}, {Be$_4$}, and {Be$_5$}", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "307--322", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hendrickson:1980:SSD, author = "James B. Hendrickson and Elaine Braun-Keller", title = "Systematic synthesis design. 8. {Generation} of reaction sequences", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "323--333", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{De:1980:CSS, author = "B. R. De and A. B. Sannigrahi", title = "A comparative study of the structure and bonding of {HOO}, {HOS}, {HSO}, and {HSS} radicals by {CNDO} \slash 2 and {INDO} methods", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "334--340", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zuccarello:1980:SCS, author = "Felice Zuccarello and Giuseppe Buemi and Antonio Raudino", title = "Spectroscopic {CNDO \slash CI} study of some cyclic polyenes", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "341--347", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hilal:1980:MCD, author = "Rifaat Hilal", title = "Molecular charge distribution and chemical binding in five-membered heterocycles. {I}", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "348--357", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hilal:1980:LMO, author = "Rifaat Hilal", title = "Localized molecular orbitals and chemical binding in five-membered heterocycles. {II}", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "358--367", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hall:1980:PCS, author = "David Hall and Murray K. Wood", title = "Prediction of the crystal structure of a cyclic tetrapeptide", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "368--372", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{George:1980:ISG, author = "Phillip George and Charles W. Bock and Mendel Trachtman", title = "An ab initio study of the geometry and energy of six planar conformers of $\beta$-hydroxyacrolein", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "373--385", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Randic:1980:RWT, author = "Milan Randi{\'c}", title = "Random walks and their diagnostic value for characterization of atomic environment", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "386--399", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ball:1980:QCIb, author = "John R. Ball and Colin Thomson", title = "Quantum chemical investigations of charge transfer interactions in relation to the electronic theory of cancer. {IV}. {The} interaction of formamide and the enol tautomers of several glyoxals", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "400--406", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bohm:1980:ITC, author = "Michael C. B{\"o}hm and Rolf Gleiter", title = "{INDO-type} calculations on the ground state and various ionic states of transition metal tricarbonyls", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "407--416", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Latajka:1980:PSH, author = "Z. Latajka and M. M. Szcz{\c{c}}{\'s}niak and H. Ratajczak and W. J. Orville-Thomas", title = "Properties of strong hydrogen-bonded systems. {II}. {Ab} initio {SCF--MO} study of the hydrogen bond between nitric acid and ammonia", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "417--419", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1980:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "1", number = "4", pages = "fmi--fmi", month = "Winter", year = "1980", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540010401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:18 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Bauld:1981:OBO, author = "Nathan L. Bauld and David Wirth", title = "The origins of barriers to orbital symmetry\slash topology-allowed pericyclic reactions: {Conjugate} addition of methylene to $s$-cis-1,3-butadiene", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "1--6", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jorgensen:1981:ISR, author = "William L. Jorgensen and Mustafa Ibrahim", title = "Ab initio studies of {RO$^-$ \ldots{} HOR'} complexes. {Solvent} effects on the relative acidities of water and methanol", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "7--11", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Randhawa:1981:CSF, author = "H. S. Randhawa and J. L. Kapoor", title = "{CN} stretching frequencies in amide systems", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "12--13", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brink:1981:SHBa, author = "George Brink and Leslie Glasser", title = "Studies in hydrogen bonding: {Association} in methanol using an empirical potential", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "14--19", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clark:1981:CPV, author = "Timothy Clark and Paul von Ragu{\'e} Schleyer", title = "Conformational preferences of 34 valence electron {A$_2$X$_4$} molecules: an ab initio {Study} of {B$_2$F$_4$}, {B$_2$Cl$_4$}, {N$_2$O$_4$}, and {C$_2$O}", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "20--29", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1981:ISI, author = "Charles W. Bock and Mendel Trachtman and Philip George", title = "An ab initio study of the influence of substituents and intramolecular hydrogen bonding on the carbonyl bond length and stretching force constant. {I}. {Monosubstituted} carbonyl compounds", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "30--37", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tseng:1981:SXS, author = "T. J. Tseng and M. A. Whitehead", title = "{SCF--X$\alpha$-SW} calculation on the molecule {N$_2$} using theoretical $\alpha_{ta}$", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "38--40", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ehrenson:1981:CBE, author = "S. Ehrenson", title = "Cavity boundary effects within the {Onsager} theory for dielectrics", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "41--52", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wiberg:1981:ENC, author = "Kenneth B. Wiberg and John J. Wendoloski", title = "The electrical nature of {C\bond{}H} bonds and its relationship to infrared intensities", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "53--57", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Naaray-Szabo:1981:SCE, author = "G. N{\'a}aray-Szab{\'o} and A. Grofcsik and K. K{\'o}sa and M. Kubinyi and A. Martin", title = "Simple calculation of electrostatic isopotential maps from bond fragments", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "58--62", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{VanHemelrijk:1981:AMS, author = "D. {Van Hemelrijk} and W. Versichel and C. {Van Alsenoy} and H. J. Geise", title = "On the applicability of the {MINDO} \slash 3 method in studies of molecular structures in the vapor phase. {Geometries}, conformational energies, and vibrational amplitudes of alkenes and chloroalkanes", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "63--72", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Osman:1981:EDR, author = "Roman Osman and Sid Topiol and Harel Weinstein", title = "Electron density redistribution in the stabilization of a molecular stacking complex: the nature and correction of basis set superposition errors", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "73--82", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Karlstrom:1981:PII, author = "Gunnar Karlstr{\"o}m", title = "On the possibility of improving the integral evaluation section in ab initio {Hartree--Fock} calculations on large molecules", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "83--86", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Berthod:1981:MPC, author = "H. Berthod and A. Pullman", title = "Molecular potential, cation binding, and hydration properties of the carboxylate anion. {Ab} initio studies with an extended polarized basis set", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "87--95", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tatewaki:1981:SPNa, author = "Hiroshi Tatewaki and Yoshiko Sakai and Sigeru Huzinaga", title = "A systematic preparation of new contracted {Gaussian}-type orbital sets. {IV}. {The} effect of additional $3 s$ functions introduced by the use of the six-membered $3 d$ {GTOs}", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "96--99", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sakai:1981:SPNa, author = "Yoshiko Sakai and Hiroshi Tatewaki and Sigeru Huzinaga", title = "A systematic preparation of new contracted {Gaussian}-type orbital sets. {V}. {From Na} through {Ca}", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "100--107", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sakai:1981:SPNb, author = "Yoshiko Sakai and Hiroshi Tatewaki and Sigeru Huzinaga", title = "A systematic preparation of new contracted {Gaussian}-type orbital sets. {VI}. {Ab} initio calculation on molecules containing {Na} through {Cl}", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "108--125", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1981:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "2", number = "1", pages = "fmi--fmi", month = "Spring", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bonchev:1981:IDT, author = "D. Bonchev and O. V. Mekenyan and N. Trinajsti{\'c}", title = "Isomer discrimination by topological information approach", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "127--148", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Favini:1981:GET, author = "G. Favini and M. Simonetta and R. Todeschini", title = "Geometry and energy of tetra-tert-butylethylene", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "149--156", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klopman:1981:CPC, author = "Gilles Klopman and Linda D. Iroff", title = "Calculation of partition coefficients by the charge density method", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "157--160", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tai:1981:CAS, author = "Julia C. Tai", title = "The conformation of alkyl sulfoxides", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "161--167", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Seeger:1981:PPM, author = "Rolf Seeger", title = "Parallel processing on minicomputers: a powerful tool for quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "168--176", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brink:1981:SHBb, author = "George Brink and Leslie Glasser", title = "Studies in hydrogen bonding: {Association} in ammonia using an empirical potential", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "177--181", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1981:CSF, author = "Charles W. Bock and Mendel Trachtman and Philip George", title = "A comparison of selected force constants derived from ab initio {SCF} calculations on $\beta$-hydroxyacrolein. {Acrolein}, performic acid, and formic acid", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "182--187", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1981:MOTa, author = "Janet E. {Del Bene}", title = "Molecular orbital theory of the hydrogen bond. 24. {Ground}-state water--uracil complexes", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "188--199", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1981:MOTb, author = "Janet E. {Del Bene}", title = "Molecular orbital theory of the hydrogen bond. 25. {Water--uracil} complexes in excited $n \rightarrow \pi$ states", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "200--206", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Andrade:1981:BTE, author = "Juan G. Andrade and Jayaraman Chandrasekhar and Paul von Ragu{\'e} Schleyer", title = "Bicyclo[1.1.0]butadiene (trialene): an experimentally viable molecule?", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "207--211", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Theodorakopoulos:1981:MBS, author = "G. Theodorakopoulos and {\'A}. Kucsman and I. Kapovits and G. N{\'a}ray-Szab{\'o} and I. G. Csizmadia", title = "Minimal basis study of inner-shell ionization potentials for molecules containing sulfur: {S,S-Diphenyl-N--p-Tolylsulfonyl-Sulfilimine}", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "212--217", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jorgensen:1981:BRB, author = "William L. Jorgensen", title = "Book Review: {{\booktitle{Computational methods in Chemistry}}, J. Bargon, Ed., Plenum, New York, 1980, 335 pp.}", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "218--218", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1981:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "2", number = "2", pages = "fmi--fmi", month = "Summer", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:19 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Batana:1981:DED, author = "A. Batana and R. C. Rocha Filho and L. A. Avaca and E. R. Gonz{\'a}lez", title = "Determination of electrical double-layer parameters for the adsorption of neutral molecules at the electrode--solution interface", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "221--224", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Baird:1981:IMC, author = "N. Colin Baird and Kathleen F. Taylor", title = "Ab initio {MO} calculations for the oxides, oxyacids, and oxyanions of {S(IV)} and {S(VI)}", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "225--230", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tinker:1981:CSA, author = "John F. Tinker", title = "A computerized structure--activity correlation program for relating bacterial mutagenesis activity to chemical structure", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "231--243", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Breulet:1981:ICS, author = "Jacques Breulet", title = "Ab initio calculation of spin--orbit interaction in polyatomic molecules using {Gaussian}-type wavefunctions", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "244--250", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1981:ISM, author = "Janet E. {Del Bene}", title = "Ab initio study of 4-monosubstituted pyrimidines in ground and excited $n \rightarrow \pi^*$ states", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "251--260", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clark:1981:TEB, author = "Timothy Clark", title = "Three electron bonds. {I}. {The H$_2$SSH} radical cation", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "261--265", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dykstra:1981:RCD, author = "Clifford E. Dykstra and Richard A. Chiles and Michael D. Garrett", title = "Recent computational developments with the self-consistent electron pairs method and application to the stability of glycine conformers", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "266--272", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tse-Tsai:1981:SMC, author = "Li Tse-Tsai and Shi Zheng-Wen and Zhou Guo-Qiang and Chou Kuo-Chen", title = "A semianalytic method for computing the concentration distribution in enzyme--substrate fast reaction systems", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "273--277", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tatewaki:1981:SPNb, author = "Hiroshi Tatewaki and Yoshiko Sakai and Sigeru Huzinaga", title = "A systematic preparation of new contracted {Gaussian}-type orbital sets. {VII}. {MINI-3}, {MINI-4}, {MIDI-3}, and {MIDI-4} sets for transition metal atoms", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "278--286", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Weiner:1981:AAM, author = "Paul K. Weiner and Peter A. Kollman", title = "{AMBER}: {Assisted} model building with energy refinement. {A} general program for modeling molecules and their interactions", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "287--303", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cox:1981:RME, author = "S. R. Cox and D. E. Williams", title = "Representation of the molecular electrostatic potential by a net atomic charge model", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "304--323", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boyd:1981:FFS, author = "Donald B. Boyd and Kenny B. Lipkowitz", title = "Force field and self-consistent field calculations on a trans coplanar disulfide: {Bis(2-pyrimidyl)disulfide}", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "324--333", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{George:1981:RSR, author = "Philip George and Mendel Trachtman and Charles W. Bock", title = "A reassessment of some restricted {Hartree--Fock} limit molecular energies and an investigation of the applicability of {Ermler} and {Kern}'s procedure for their estimation", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "334--346", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pasternak:1981:SSO, author = "R. Pasternak and G. Wagni{\`e}re", title = "Semiempirical spin--orbit coupling calculations. {I}. {Theory} and method. {Benzophenone} as a test case", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "347--355", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chandrasekhar:1981:CSE, author = "Jayaraman Chandrasekhar and Paul von Ragu{\'e} Schleyer and Karsten Krogh-Jespersen", title = "Carbodications. {I}. {The} structures and energies of {C$_4$H} isomers", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "356--360", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1981:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "2", number = "3", pages = "fmi--fmi", month = "Autumn", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sapse:1981:ISG, author = "A. M. Sapse and A. Santoro", title = "An ab initio study of the guanidinium fragments in tetrodotoxin and saxitoxin", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "363--367", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Akins:1981:MDL, author = "Daniel L. Akins and Arthur David Snider", title = "Model for diffusion-limited electrochemiluminescence", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "368--375", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schneider:1981:EIT, author = "W. J. Schneider and J. J. Ladik", title = "On efficient integration techniques for oscillatory integrals in periodic system calculations", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "376--383", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Meyer:1981:MMO, author = "A. Y. Meyer", title = "Molecular mechanics of organic halides. {V}. {Conformational} equilibria in solution", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "384--391", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Namboodiri:1981:ESS, author = "K. P. Krishnan Namboodiri and S. Viswanathan and R. Ganesan and V. C. Jyothi Bhasu", title = "The electronic structure, spectra, and reactivity of nitrophenols", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "392--401", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zaera:1981:MCS, author = "F. Zaera and Isak Rusinek", title = "{Monte Carlo} simulation for inhomogeneous chemical kinetics: {Application} to the {Belousov--Zhabotinskii} reaction", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "402--409", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schafer:1981:ISS, author = "Lother Sch{\"a}fer and C. {Van Alsenoy} and J. N. Scarsdale and V. J. Klimkowski and J. D. Ewbank", title = "Ab initio studies of structural features not easily amenable to experiment. 18. {Conformational} analysis and molecular structure of glycine methyl ester", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "410--413", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{David:1981:LAS, author = "Carl W. David and Elaine Eisler David", title = "{Li$^+$F$^-$} in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "414--415", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1981:MOTc, author = "Janet E. {Del Bene}", title = "Molecular orbital theory of the hydrogen bond. 26. {The} hydration of uracil", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "416--421", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1981:MOTd, author = "Janet E. {Del Bene}", title = "Molecular orbital theory of the hydrogen bond. 27. {Substituent} effects in water: 4-{R}-pyrimidine complexes", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "422--432", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Davis:1981:MCC, author = "L. P. Davis and R. M. Guidry and J. R. Williams and M. J. S. Dewar and H. S. Rzepa", title = "{MNDO} calculations for compounds containing aluminum and boron", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "433--445", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mom:1981:CSA, author = "V. Mom", title = "On the construction of self-avoiding chains", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "446--459", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cotrait:1981:CEC, author = "Michel Cotrait and Marius Ptak", title = "Conformational energy calculation on the neurotensin $c$-terminal pentapeptide {Arg--Pro--Tyr--Ile--Leu OH}", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "460--469", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kemister:1981:TAS, author = "Gary Kemister and Addy Pross and Leo Radom and Robert W. Taft", title = "A theoretical approach to substituent effects. {A} comparison of the isoelectronic {BH}, {CH$_3$}, and {NH} groups and their interaction with substituents in disubstituted benzenes", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "470--477", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Silver:1981:SMA, author = "G. L. Silver", title = "Space modification: an alternative approach to chemistry problems involving geometry", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "478--482", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1981:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "2", number = "4", pages = "fmi--fmi", month = "Winter", year = "1981", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540020401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Ha:1982:ICC, author = "Tae-Kyu Ha and Urs P. Wild", title = "An ab initio {CI} calculation of the triplet--triplet absorption spectrum of naphthalene", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "1--5", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sakai:1982:SPN, author = "Yoshiko Sakai and Hiroshi Tatewaki and Sigeru Huzinaga", title = "A systematic preparation of new contracted {Gaussian}-type orbital sets. {VIII}. {MINI-1} and {MIDI-1} sets for {Ga} through {Cd}", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "6--13", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kozmutza:1982:TLP, author = "C. Kozmutza and E. Kapuy and M. A. Robb and R. Daudel and I. G. Csizmadia", title = "Theory of lone pairs. {IV}. {Molecular} ion hole states of ten-electron hydrides. {Molecular} ionization potentials and proton affinities by direct {SCF} calculations", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "14--22", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Carlsen:1982:OSP, author = "Lars Carlsen", title = "On the {OCS$_2$} singlet potential energy surface", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "23--27", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mohar:1982:CTR, author = "B. Mohar and N. Trinajsti{\'c}", title = "On computation of the topological resonance energy", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "28--36", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Handler:1982:ILC, author = "George S. Handler and Carl Trindle", title = "The imposition of linear constraints upon eigenvalue problems", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "37--39", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Burkert:1982:PUT, author = "Ulrich Burkert and Norman L. Allinger", title = "Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "40--46", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brink:1982:SHBa, author = "George Brink and Leslie Glasser", title = "Studies in hydrogen bonding: {Association} within mixed dimers of water, methanol, ammonia, and methylamine using the empirical potential {EPEN}", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "47--52", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{VanAlsenoy:1982:ISS, author = "C. {Van Alsenoy} and J. N. Scarsdale and Lothar Sch{\"a}fer", title = "Ab initio studies of structural features not easily amenable to experiment. 17. {The} molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "53--61", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zielinski:1982:ISC, author = "Theresa Julia Zielinski and Michael R. Peterson and Imre G. Csizmadia and Robert Rein", title = "An ab initio study on the conformations of protonated, neutral, and deprotonated amidine", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "62--68", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1982:AGN, author = "K. Balasubramanian", title = "An algorithm for the generation of nuclear spin species and nuclear spin statistical weights", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "69--74", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1982:CGN, author = "K. Balasubramanian", title = "Computer generation of nuclear spin species and nuclear spin statistical weights", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "75--88", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hall:1982:CM, author = "David Hall and Paul John Lyons and Nicola Pavitt and John A. Trezise", title = "The conformation of malformin {A}", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "89--94", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bonchev:1982:GTC, author = "D. Bonchev and D. Kamenski and O. N. Temkin", title = "Graph theoretical classification and coding of chemical reactions with a linear mechanism", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "95--111", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clark:1982:TEB, author = "Timothy Clark", title = "Three-Electron bonds. {II}. {SS} and {SCL} three-electron bonds", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "112--116", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Burdick:1982:QMT, author = "S. A. Burdick", title = "A quantum mechanical test of {Diophantine} methods", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "117--124", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1982:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "3", number = "1", pages = "fmi--fmi", month = "Spring", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gallup:1982:ICE, author = "G. A. Gallup", title = "Iterative calculation of eigenvalues and eigenvectors of large, real matrix systems with overlap", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "127--129", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Shillady:1982:SSA, author = "Donald D. Shillady and David B. Talley", title = "Spherically symmetric axial {Gaussian} lobe $3 d$ and $4 f$ orbitals", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "130--134", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Collis:1982:SEH, author = "F. P. Collis and J. A. Schwarz", title = "Selectivity effects and hydrocarbon-chain growth during {Fischer--Tropsch} synthesis", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "135--139", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bohm:1982:KDM, author = "Michael C. B{\"o}hm and Rolf Gleiter", title = "{Koopmans}' defects in metal group {VIII} carbonyls --- a many-body approach", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "140--153", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cremer:1982:TDIa, author = "Dieter Cremer", title = "Thermochemical data from ab initio calculations. {I}. {Estimation} of {SCF} energies for augmented basis sets and {Hartree--Fock} limit energies", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "154--164", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cremer:1982:TDIb, author = "Dieter Cremer", title = "Thermochemical data from ab initio calculations. {II}. {Total} correlation energies, {Schr{\"o}dinger} energies, and theoretical heats of formation", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "165--177", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Favini:1982:GEO, author = "G. Favini and M. Simonetta and M. Sottocornola and R. Todeschini", title = "Geometry and energy of overcrowded ethylenes. {II}. {Bornanylidene}, fenchylidene, and bifluorenylidene derivatives", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "178--184", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hass:1982:TSA, author = "Ernst C. Hass and Paul G. Mezey and Suzanne R. Abrams", title = "Theoretical studies on ``acetylenic zipper'' reaction intermediates", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "185--190", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wenzel:1982:CIC, author = "Klaus B. Wenzel", title = "Configuration interaction ({CI}): {Approximate} inclusion of fourfold and threefold excitations, an application of knowledge engineering", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "191--207", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Harris:1982:MSC, author = "J. Milton Harris and Steven G. Shafer and S. D. Worley", title = "{MINDO} \slash 3 {Calculation} of carbocation heats of formation", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "208--213", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schlegel:1982:OEG, author = "H. Bernhard Schlegel", title = "Optimization of equilibrium geometries and transition structures", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "214--218", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brink:1982:SHBb, author = "George Brink and Leslie Glasser", title = "Studies in hydrogen bonding: {Association} within small clusters of water, methanol, and ammonia molecules using {Jorgensen}'s intermolecular pair potentials", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "219--226", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Stewart:1982:FSC, author = "J. J. P. Stewart and P. Cs{\'a}sz{\'a}r and P. Pulay", title = "Fast semiempirical calculations", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "227--228", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{McManus:1982:EMS, author = "Samuel P. McManus and Maurice R. Smith and Steven G. Shafer", title = "Evaluation of {MINDO} \slash 3 calculated structures. {III}. {Saturated} acyclic compounds with chlorine, nitrogen, oxygen, or sulfur", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "229--233", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hout:1982:EEC, author = "Robert F. {Hout Jr.} and Beverly A. Levi and Warren J. Hehre", title = "Effect of electron correlation on theoretical vibrational frequencies", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "234--250", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Frenking:1982:CSC, author = "Gernot Frenking and Helmut Schwarz", title = "The calculated structures of the {C$_4$H$_8$NO$^+$} cations resulting from the unimolecular gas-phase dissociation {(CH$_3$)$_2$NCOCH$_2$X$^{\cdot+}$ $\rightarrow$ C$_4$H$_8$NO$^+$ $+$ X$\cdot$(X\doublebond{}CL, NO$_2$)}", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "251--259", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Benzel:1982:OES, author = "Mark A. Benzel and Clifford E. Dykstra", title = "An open-ended self-consistent field method. {A} simulation of a molecular orbital technique for small memory computers", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "260--264", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Parry:1982:EPF, author = "D. E. Parry and M. A. Whitehead", title = "Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "265--268", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Scarsdale:1982:ISS, author = "J. N. Scarsdale and H. L. Sellers and Lothar Sch{\"a}fer and Norman L. Allinger", title = "Ab initio studies of structural features not easily amenable to experiment. 22. {Structural} aspects of a long-chain hydrocarbon ($n$-nonane) and a study of the transferability of electronic effects through {C\bond{}C} single bonds", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "269--272", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Garst:1982:BRBa, author = "John F. Garst", title = "Book Review: {{\booktitle{Personal computers in chemistry}}, Peter Lykos, ed., Wiley, New York, 1981, 262 pp.}", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "273--273", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Trindle:1982:BRB, author = "Carl O. Trindle", title = "Book Review: {{\booktitle{An introduction to PASCAL for scientists}}, James W. Cooper (Wiley-Interscience, New York, 1981)}", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "273--273", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1982:A, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "274--274", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1982:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "3", number = "2", pages = "fmi--fmi", month = "Summer", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Scharfenberg:1982:IME, author = "Peter Scharfenberg", title = "An improved method for the evaluation of transition states", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "277--282", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{George:1982:ISG, author = "Philip George and Charles W. Bock and Mendel Trachtman", title = "An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction {H$_2$O + CO$_2$ $\rightarrow$ H$_2$CO$_3$}", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "283--296", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Putnam:1982:CMF, author = "B. F. Putnam and L. L. {Van Zandt}", title = "Calculation of macromolecular force constants", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "297--304", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Putnam:1982:PNV, author = "B. F. Putnam and L. L. {Van Zandt}", title = "Planar and nonplanar vibrations of cytosine", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "305--316", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Biegler-konig:1982:CAP, author = "Friedrich W. Biegler-k{\"o}nig and Richard F. W. Bader and Ting-Hua Tang", title = "Calculation of the average properties of atoms in molecules. {II}", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "317--328", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fraga:1982:SFS, author = "Serafin Fraga", title = "A semiempirical formulation for the study of molecular interactions", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "329--334", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hase:1982:DER, author = "William L. Hase and Daniel G. Buckowski", title = "Dynamics of ethyl radical decomposition. {II}. {Applicability} of classical mechanics to large-molecule unimolecular reaction dynamics", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "335--343", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boggs:1982:SSF, author = "James E. Boggs and Frank Pang and P{\'e}ter Pulay", title = "Structures of some fluorinated benzenes determined by ab initio computation", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "344--353", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Spiekermann:1982:CCV, author = "M. Spiekermann and D. Bougeard and B. Schrader", title = "Coupled calculations of vibrational frequencies and intensities. {III}. {IR} and {Raman} spectra of ethylene oxide and ethylene sulfide", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "354--362", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Spitznagel:1982:SMA, author = "G{\"u}nther W. Spitznagel and Timothy Clark and Jayaraman Chandrasekhar and Paul von Ragu{\'e} Schleyer", title = "Stabilization of methyl anions by first-row substituents. {The} superiority of diffuse function-augmented basis sets for anion calculations", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "363--371", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Krauss:1982:SOD, author = "M. Krauss and W. J. Stevens and P. S. Julienne", title = "Spin--orbit and dispersion energy effects in {XeF}", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "372--380", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hall:1982:CP, author = "David Hall and Nicola Pavitt and Murray K. Wood", title = "The conformation of pithomycolide", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "381--384", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Almlof:1982:PDS, author = "J. Alml{\"o}f and K. {Faegri Jr.} and K. Korsell", title = "Principles for a direct {SCF} approach to {LICAO--MO} ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "385--399", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Osawa:1982:MCC, author = "Eiji {\=O}sawa", title = "Mechanisms of conformational chirality inversion in bicyclo[4.2.1]nonan-9-one and bicyclo[4.2.2]decane as studied in two-parametric torsional energy surfaces", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "400--406", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Abraham:1982:ACC, author = "Raymond J. Abraham and Lee Griffiths and Philip Loftus", title = "Approaches to charge calculations in molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "407--416", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Warner:1982:SES, author = "Philip M. Warner and Stephen Peacock", title = "Strain energies of some bridgehead olefins as calculated with the {MM 2} force field", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "417--420", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Randic:1982:ECP, author = "Milan Randi{\'c}", title = "On evaluation of the characteristic polynomial for large molecules", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "421--435", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kelsey:1982:OTI, author = "Donald R. Kelsey", title = "Orbital topology. {III}. {Orbital} mapping of unsymmetrical molecules. {A} survey of the thermal ring opening of isoelectronically substituted cyclobutenes and benzocyclobutenes", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "436--444", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Verwoerd:1982:MCS, author = "W. S. Verwoerd", title = "{MNDO} calculations of silicon-containing molecules", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "445--450", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1982:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "3", number = "3", pages = "fmi--fmi", month = "Autumn", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:21 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Seel:1982:QOD, author = "M. Seel and G. {Del Re} and J. Ladik", title = "Quasi-one-dimensional systems and localized defects: {Some} results of the {Green}'s matrix formalism", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "451--467", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pople:1982:SSA, author = "John A. Pople and Michael J. Frisch and Krishnan Raghavachari and Paul V. R. Schleyer", title = "The structure and stability of the acetylene dication", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "468--470", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Crippen:1982:CAE, author = "Gordon M. Crippen", title = "Conformational analysis by energy embedding", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "471--476", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zielinski:1982:CSP, author = "Theresa Julia Zielinski and Raymond Alcide Poirier and Michael Roy Peterson and Imre G. Csizmadia", title = "Conformational study of protonated, neutral, and deprotonated formamide", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "477--485", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bischof:1982:TPS, author = "P. Bischof and G. Friedrich", title = "Thermodynamical properties and structural data of radicals calculated by {MNDO--UHF}", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "486--494", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Glidewell:1982:SAB, author = "Chistopher Glidewell and Colin Thomson", title = "The structure and acid--base properties of methyl and silyl amines and phosphines: an ab-initio {SCF} study", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "495--506", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lochmann:1982:IDL, author = "R. Lochmann and Th. Weller and D. Deininger", title = "An improved description of lone pairs by a modified {PCILO} method", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "507--511", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1982:ISR, author = "Charles W. Bock and Mendel Trachtman and Philip George", title = "An ab initio study of the relationship between the {O H} bond length and the harmonic and anharmonic stretching force constants for planar molecules containing {C OH}, {N OH}, and {O OH} groups", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "512--524", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kincaid:1982:ACM, author = "Robert H. Kincaid and Harold A. Scheraga", title = "Acceleration of convergence in {Monte Carlo} simulations of aqueous solutions using the {Metropolis} algorithm. {Hydrophobic} hydration of methane", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "525--547", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bellville:1982:NPC, author = "Dennis J. Bellville and Ronald Chelsky and Nathan L. Bauld", title = "A nonelectrocyclic path from the cyclobutene cation radical to the 1,3-butadiene cation radical", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "548--551", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tseng:1982:LMO, author = "T. J. Tseng and M. A. Whitehead", title = "Localized molecular orbital energies within the {CNDO} \slash {BW} formulation", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "552--555", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pulay:1982:ISC, author = "P. Pulay", title = "Improved {SCF} convergence acceleration", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "556--560", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Nobes:1982:GBS, author = "Ross H. Nobes and William R. Rodwell and Leo Radom", title = "The {6-31 G$^{++}$} basis set: an economical basis set for correlated wavefunctions", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "561--564", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1982:ISN, author = "Ikchoon Lee and Young Gu Cheun and Kiyull Yang", title = "Ab-initio studies on $\pi$-nonbonded and through-bonds interactions in $n$-alkanes, $n$-alkyl radicals, and polymethylene diradicals", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "565--570", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Krogh-Jespersen:1982:ESB, author = "Karsten Krogh-Jespersen", title = "Electronic states and barriers to internal rotation in silaallenes", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "571--579", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bendl:1982:CAS, author = "J{\'a}nos Bendl and Ern{\"o} Pretscn", title = "Conformation analysis of small molecules with {PCILO} methods", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "580--587", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hall:1982:MPA, author = "David Hall and K. Barry Sexton", title = "A molecular packing analysis of some ferrous porphyrin complexes", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "588--592", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{LaManna:1982:CSI, author = "Gianfranco {La Manna} and Eduardo Venuti", title = "Computational study on the interaction of water with 2- and 3-hydroxypyridine and the corresponding pyridones", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "593--602", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wertz:1982:BRB, author = "David H. Wertz", title = "Book Review: {{\booktitle{Distance geometry and conformational calculations}}, G. M. Crippen. Research Studies Press, Chichester, New York, 1981, 58 pp.}", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "603--603", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Garst:1982:BRBb, author = "John F. Garst", title = "Book Review: {{\booktitle{Computational chemistry, An introduction to numerical analysis}}, A. C. Norris, Wiley, New York, 1981, 454 pp. Price: \$46.95}", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "604--604", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Symposia:1982:A, author = "{Sanibel Symposia}", title = "Announcements", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "605--605", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1982:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "3", number = "4", pages = "fmi--fmi", month = "Winter", year = "1982", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540030401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Thomson:1983:ISR, author = "Colin Thomson and Christopher Glidewell", title = "An ab initio study of the relative stabilities of the isomers of {CH$_2$N$_2$} and {SiH$_2$N$_2$}", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "1--8", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Glidewell:1983:KTI, author = "Christopher Glidewell and Colin Thomson", title = "{Koopmans}' theorem ionization potentials of methyl and silyl halides, chalcogenides, amines, and phosphines: an ab initio {SCF} study", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "9--14", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Eisenstein:1983:SEC, author = "M. Eisenstein and F. L. Hirshfeld", title = "Substituent effects on the charge density in the formyl group", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "15--22", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Knop:1983:CEG, author = "J. V. Knop and K. Szymanski and {\v{Z}}. Jeri{\v{c}}evi{\'c} and N. Trinajsti{\'c}", title = "Computer enumeration and generation of benzenoid hydrocarbons and identification of bay regions", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "23--32", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rico:1983:RHFa, author = "J. Fern{\'a}ndez Rico and J. M. Garcia {De La Vega} and J. I. Fern{\'a}ndez Alonso and P. Fantucci", title = "Restricted {Hartree--Fock} approximation. {I}. {Techniques} for the energy minimization", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "33--40", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rico:1983:RHFb, author = "J. Fern{\'a}ndez Rico and M. Paniagua and J. I. Fern{\'a}ndez Alonso and P. Fantucci", title = "Restricted {Hartree--Fock} approximation. {II}. {Computational} aspects of the direct minimization procedure", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "41--47", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "Check garbled author names??", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zeiss:1983:CRN, author = "G. D. Zeiss and M. A. Whitehead", title = "Comparison of {RHF}, {NDDO}, and {MOM} molecular one-electron expectation values calculated using weighted and unweighted {STO--NG($\omega$)} basis functions", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "48--52", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hess:1983:ISC, author = "B. A. {Hess Jr.} and L. J. Schaad and C. S. Ewig and P. {\v{C}}{\'a}rsky", title = "Ab initio studies on calicene", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "53--57", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Titchener:1983:DEA, author = "M. R. Titchener and R. M. Stimpfle", title = "Digital emulation of analog computer techniques for the solution of kinetic systems", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "58--67", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Herzig:1983:ISP, author = "L. Herzig and A. M. Sapse and G. Snyder", title = "Ab initio studies of a proposed mechanism for {$N$}-nitrosamine formation", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "68--72", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Randic:1983:SPC, author = "Milan Randi{\'c}", title = "Symmetry properties of chemical graphs. {V}. {Internal} rotation in {XY$\cdot_3$XY$\cdot_2$XY$_3$}", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "73--83", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dewar:1983:GSMa, author = "Michael J. S. Dewar and Michael L. McKee", title = "Ground states of molecules. 56. {MNDO} calculations for molecules containing sulfur", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "84--103", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bruno:1983:TET, author = "Alfredo E. Bruno and Ronald P. Steer and Paul G. Mezey", title = "The thioketone--enethiol tautomerism of aliphatic thiocarbonyls: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "104--109", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bersohn:1983:FAC, author = "Malcom Bersohn", title = "A fast algorithm for calculation of the distance matrix of a molecule", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "110--113", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DeLaMare:1983:SMM, author = "Peter B. D. {De La Mare} and David Hall and Nicola Pavitt", title = "A study by molecular mechanics of the geometric isomers of benzene hexachloride, benzene tetrachloride, and naphthalene tetrachloride", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "114--122", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1983:BRBa, author = "Kenny Lipkowitz", title = "Book Review: {{\booktitle{Progress in theoretical organic chemistry}}, volume 3, L. Radom et al. Elsevier, New York, 1982. Price: \$103}", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "123--123", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{King:1983:A, author = "R. Bruce King", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "124--124", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1983:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "4", number = "1", pages = "fmi--fmi", month = "Spring", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Krauss:1983:ESU, author = "M. Krauss and W. J. Stevens", title = "Electronic structure of {UH}, {UF}, and their ions", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "127--135", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Essen:1983:GTM, author = "Hanno Ess{\'e}n", title = "On the general transformation from molecular geometric parameters to {Cartesian} coordinates", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "136--141", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Skancke:1983:DCP, author = "Per N. Skancke", title = "Divinylketone: {Conformational} preferences. {Molecular} geometry and vibrational force field in the ground state", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "142--149", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zeiss:1983:SDR, author = "G. D. Zeiss and M. A. Whitehead", title = "Standard deviation in reduced errors ({SDRE}): a criterion to assess the relative overall quality of approximate wavefunctions", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "150--153", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rys:1983:CER, author = "J. Rys and M. Dupuis and H. F. King", title = "Computation of electron repulsion integrals using the {Rys} quadrature method", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "154--157", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dewar:1983:GSMb, author = "Michael J. S. Dewar and Henry S. Rzepa", title = "Ground states of molecules. 53. {MNDO} calculations for molecules containing chlorine", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "158--169", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bishop:1983:DPD, author = "David M. Bishop and Alain Cartier", title = "Dipole polarizability derivatives calculated by the {Kirkwood} method", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "170--174", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Murthy:1983:UCF, author = "A. S. N. Murthy and Shoba Ranganathan", title = "The use of {CNDO}\slash force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "175--180", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Stromberg:1983:GBS, author = "Ann Str{\"o}mberg and Odd Gropen and Ulf Wahlgren", title = "{Gaussian} basis sets for the fourth-row main group elements, {In--Xe}", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "181--186", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brooks:1983:CPM, author = "Bernard R. Brooks and Robert E. Bruccoleri and Barry D. Olafson and David J. States and S. Swaminathan and Martin Karplus", title = "{CHARMM}: a program for macromolecular energy, minimization, and dynamics calculations", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "187--217", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kobeissi:1983:NTV, author = "Hafez Kobeissi and Mounzer Dagher and Mahmoud Korek and Ahmad Chaalan", title = "A new treatment of the {vibration--Rotation} eigenvalue problem for a diatomic molecule", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "218--225", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1983:MOT, author = "Janet E. {Del Bene}", title = "Molecular orbital theory of the hydrogen bond. {XXX}. {Water}-cytosine complexes", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "226--233", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Takada:1983:MSI, author = "Toshikazu Takada and Michel Dupuis and Harry F. King", title = "Molecular symmetry. {IV}. {The} coupled perturbed {Hartree--Fock} method", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "234--240", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pietro:1983:MOT, author = "William J. Pietro and Warren J. Hehre", title = "Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. {STO-3G} basis sets for first- and second-row transition metals", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "241--251", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Huber:1983:PLC, author = "Hanspeter Huber and Zdzis{\l}aw Latajka", title = "Proton and lithium cation affinities calculated with floating orbital geometry optimization ({FOGO})", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "252--259", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Palmieri:1983:EOA, author = "P. Palmieri and G. Poggi and J. Vrbancich", title = "Electronic optical activity of (-)-$\alpha$-phellandrene", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "260--266", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Davis:1983:TDS, author = "Michael I. Davis and M. Lawrence {Ellzey Jr.}", title = "A technique for determining the symmetry properties of molecular graphs", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "267--275", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hout:1983:OP, author = "Robert F. {Hout Jr.} and William J. Pietro and Warren J. Hehre", title = "Orbital photography", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "276--282", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1983:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "4", number = "2", pages = "fmi--fmi", month = "Summer", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gowda:1983:ESH, author = "B. Thimme Gowda and Sidney W. Benson", title = "Energetics and structure of the hydrated gaseous halide anions", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "283--293", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clark:1983:EDF, author = "Timothy Clark and Jayaraman Chandrasekhar and G{\"u}nther W. Spitznagel and Paul von Ragu{\'e} Schleyer", title = "Efficient diffuse function-augmented basis sets for anion calculations. {III}. {The 3-21+G} basis set for first-row elements, {Li--F}", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "294--301", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1983:CGS, author = "K. Balasubramanian", title = "Computer generation of the symmetry elements of nonrigid molecules", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "302--307", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bystrom:1983:MMS, author = "Katarina Bystr{\"o}m", title = "Molecular mechanics studies of enthalpies of formation and strain energies of azoxyalkanes", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "308--312", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Berens:1983:MMA, author = "Peter H. Berens and Kent R. Wilson", title = "Molecular mechanics with an array processor", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "313--332", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sawaryn:1983:ENE, author = "Andrezej Sawaryn and Bernd Leps and Hans Bradaczek", title = "Energetics of the neighbor exclusion model of intercalation", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "333--336", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Phillips:1983:TRL, author = "Philip Phillips and Ernest R. Davidson", title = "Theory of the radiative lifetime of the {$^3$B$_1$} state of {SO$_2$}", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "337--344", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zielinski:1983:UHT, author = "Theresa Julia Zielinski", title = "Uracil--4-Hydroxyuracil tautomerism revisited", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "345--349", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klobukowski:1983:NQM, author = "M. Klobukowski", title = "Nonrelativistic and quasirelativistic model potential calculations on {AgH} and {Ag$_2$}", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "350--361", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sanjeevi:1983:MSA, author = "R. Sanjeevi and R. Nagarajan and V. Sri Ram", title = "Multicollinearity and some applications in biological chemistry", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "362--365", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Miller:1983:IMN, author = "Kenneth J. Miller and Paul Kowalczyk and Wolfgang Segmuller and George Walker", title = "Interactions of molecules with nucleic acids. {VII}. {Evaluation} and presentation of steric contours and molecules in bonding sites", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "366--378", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1983:IIE, author = "Charles Bock and Mendel Trachtman and Ann Schmiedekamp and Philip George and Tin S. Chin", title = "Intramolecular interaction effects and the structure of {N$_2$OS} and {N$_2$O$_2$}: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "379--389", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gresh:1983:TSI, author = "Nohad Gresh", title = "A theoretical study of the interaction of monomethylammonium with double-stranded oligonucleotides", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "390--398", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1983:IEM, author = "Norman L. Allinger and Heather L. Flanagan", title = "Isotope effects in molecular mechanics ({MM 2}). {Calculations} deuterium compounds", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "399--403", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clark:1983:TEB, author = "Timothy Clark", title = "Three-electron bonds. {III}. {Phosphorus} and chlorine $\sigma$* radical cations", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "404--409", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1983:PES, author = "Karl Jug and Gerhard Hahn", title = "Properties of excited states of aromatic rings containing nitrogen", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "410--418", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zielinski:1983:WMT, author = "Theresa Julia Zielinski and Raymond Alcide Poirier and Michael Roy Peterson and Imre G. Csizmadia", title = "A water-mediated tautomerism mechanism in formamide and amidine. {An} ab initio study", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "419--427", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DeLeeuw:1983:CAP, author = "Frank A. A. M. {De Leeuw} and Cornelis Altona", title = "Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin--spin coupling constants: {Program PSEUROT}", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "428--437", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DeLeeuw:1983:TSE, author = "Frank A. A. M. {De Leeuw} and Aart A. {Van Beuzekom} and Cornelis Altona", title = "Through-Space effects on vicinal proton spin--spin coupling constants mediated via hetero atoms: {Nonequivalence} of cis couplings in five-membered rings", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "438--448", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1983:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "4", number = "3", pages = "fmi--fmi", month = "Autumn", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Oie:1983:ISC, author = "Tetsuro Oie and Gilda H. Loew and Stanley K. Burt and Robert D. Macelroy", title = "Ab initio study of catalyzed and uncatalyzed amide bond formation as a model for peptide bond formation: {Ammonia-Glycine} reactions", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "449--460", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Venkatachalam:1983:TCA, author = "C. M. Venkatachalam and D. W. Urry", title = "Theoretical conformational analysis of the {Gramicidin} a transmembrane channel. {I}. {Helix} sense and energetics of head-to-head dimerization", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "461--469", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Adams:1983:CDA, author = "Stephen M. Adams and Shelton Bank", title = "Calculations on the diphenylmethyl anion", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "470--481", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mezey:1983:PBS, author = "Paul G. Mezey and Ernst-C. Hass", title = "The propagation of basis-set error and geometry optimization in ab initio calculations. {II}. {Correlation} between the balance of {Gaussian} basis sets and calculated molecular properties", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "482--487", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chen:1983:RPC, author = "Chia-Chung Chen and Marye Anne Fox", title = "Reaction path calculations for the interaction of the ethylene radical cation with triplet oxygen", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "488--493", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klimkowski:1983:ISS, author = "V. J. Klimkowski and J. N. Scarsdale and Lothar Sch{\"a}fer", title = "Ab initio studies of structural features not easily amenable to experiment. 25. {Conformational} analysis of methyl propanoate and comparison with the methyl ester of glycine", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "494--498", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hout:1983:MCN, author = "Robert F. {Hout Jr.} and Beverly A. Levi and Warren J. Hehre", title = "A method for the calculation of normal-mode vibrational frequencies using symmetry coordinates. {Application} to the calculation of secondary deuterium isotope effects on carbocations", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "499--505", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sokalski:1983:GDB, author = "W. A. Sokalski and P. C. Hariharan and Joyce J. Kaufman", title = "Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "506--512", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hopkinson:1983:TSS, author = "A. C. Hopkinson and M. A. McKinney and M. H. Lien", title = "A theoretical study of $\alpha$-substituted isopropyl and cyclopropyl anions", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "513--523", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Spangler:1983:DCT, author = "Dale Spangler and Ian Henderson Williams and Gerald M. Maggiora", title = "Determination and characterization of a transition structure for water--formaldehyde addition", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "524--541", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dewar:1983:GSMc, author = "Michael J. S. Dewar and Eamonn Healy", title = "Ground states of molecules. 64. {MNDO} calculations for compounds containing bromine", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "542--551", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mullally:1983:FFD, author = "D. J. Mullally and J. W. {McIver Jr.}", title = "Faster finite-difference calculations of molecular properties", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "552--555", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brown:1983:CRS, author = "R. L. Brown", title = "Counting of resonance structures for large benzenoid polynuclear hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "556--562", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chang:1983:ORR, author = "Tse-Chiang Chang", title = "Orbital relaxation in the {Rydberg} series of the lithium atom. {An} excited state {SCF} calculation", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "563--566", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bonaccorsi:1983:IEA, author = "R. Bonaccorsi and R. Cimiraglia and J. Tomasi", title = "Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "567--577", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Waite:1983:EBC, author = "J. Waite and M. G. Papadopoulos", title = "Extended basis {CNDO} calculations of linear and nonlinear electric susceptibilities of some molecular dianions and carbonions using coupled {Hartree--Fock} perturbation theory", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "578--584", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hosoya:1983:OTO, author = "Haruo Hosoya and Noriko Ohkami", title = "Operator technique for obtaining the recursion formulas of characteristic and matching polynomials as applied to polyhex graphs", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "585--593", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ford:1983:MCP, author = "George P. Ford and John D. Scribner", title = "{MNDO} calculations of proton and methyl-and ethyl-cation affinities of neutral carbon, nitrogen, and oxygen bases", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "594--604", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1983:BRBb, author = "Kenny Lipkowitz", title = "Book Review: {{\booktitle{Molecular mechanics}}, by Ulrich Burkert and Norman L. Allinger, published by the American Chemical Society, 1982. 339 pages, \$64.95}", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "605--605", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1983:FCS, author = "Anonymous", title = "The {1984 Florida Coast Sanibel Symposium, Sheraton Palm Coast Resort Inn, Florida, March 1--15, 1984}", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "606--606", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1983:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "4", number = "4", pages = "fmi--fmi", month = "Winter", year = "1983", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540040401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:28:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Glidewell:1984:ICE, author = "Christopher Glidewell and Colin Thomson", title = "Ab initio calculations on the effect of different basis sets and electron correlation on the transition state for the reactions {HNC $\rightleftharpoons$ HCN} and {BCN $\rightleftharpoons$ BNC}", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "1--10", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Karpfen:1984:ISPa, author = "Alfred Karpfen and Anton Beyer", title = "Ab initio studies on polymers. {VI}. {Torsional} potential in regular polyethylene chains", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "11--18", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Karpfen:1984:ISPb, author = "Alfred Karpfen and Anton Beyer", title = "Ab initio studies on polymers. {VII}. {Polyoxymethylene}", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "19--23", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kuhl:1984:CAC, author = "F. S. Kuhl and G. M. Crippen and D. K. Friesen", title = "A combinatorial algorithm for calculating ligand binding", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "24--34", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Baird:1984:MSC, author = "N. Colin Baird", title = "{MNDO} study of catenated sulfur: the molecules and ions {S$_3$} to {S$_8$}", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "35--43", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bair:1984:QCA, author = "Raymond A. Bair and Thomas H. {Dunning Jr.}", title = "Quantum chemistry with an attached processor", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "44--55", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ehrenson:1984:SDA, author = "S. Ehrenson", title = "Solvent dielectric attenuation of substituent effects. {Dependence} on boundary representation in prolate spheroidal cavity models", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "56--63", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Venkatachalam:1984:TAG, author = "C. M. Venkatachalam and D. W. Urry", title = "Theoretical analysis of gramicidin {A} transmembrane channel. {II}. {Energetics} of helical librational states of the channel", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "64--71", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Egan:1984:CEP, author = "John T. Egan and Robert D. MacElroy", title = "Calculating the electrostatic potential of molecular models with separate evaluations by conventional, vector, and array processors", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "72--83", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kondo:1984:GOU, author = "H. Kondo and H. H. Jaff{\'e} and H. Y. Lee and William J. Welsh", title = "Geometry optimization using symmetry coordinates", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "84--88", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Miller:1984:IMN, author = "Kenneth J. Miller and Paul J. Kowalczyk", title = "Interactions of molecules with nucleic acids. {IX}. {Evaluation} and presentation of electrostatic contours on a steric surface with the removal of hidden lines", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "89--103", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cortes:1984:CAH, author = "Joaquin Cort{\'e}s and Heinrich Puschmann and Eliana Valencia", title = "On computationally adjusting the {Hill} equation of adsorption", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "104--112", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:A, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "113--113", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "5", number = "1", pages = "fmi", month = feb, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:53 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lieb:1984:TDG, author = "S. G. Lieb and W. L. Perry and J. W. Bevan", title = "Theoretical development of a {Gaussian} potential function in the description of the radial portion of isotropic bending vibrations", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "115--121", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klimkowski:1984:ISSa, author = "V. J. Klimkowski and P. {Van Nuffel} and L. {Van Den Enden} and C. {Van Alsenoy} and H. J. Geise and J. N. Scarsdale and Lothar Sch{\"a}fer", title = "Ab initio studies of structural features not easily amenable to experiment. 30. {Conformational} analysis and molecular structures of propanal and butanal", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "122--128", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Singh:1984:ACE, author = "U. Chandra Singh and Peter A. Kollman", title = "An approach to computing electrostatic charges for molecules", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "129--145", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Andzelm:1984:CCG, author = "Jan Andzelm and Mariusz K{\l}obukowski and El{\.z}bieta Radzio-Andzelm", title = "Compact contracted {Gaussian}-type basis sets for halogen atoms. {Basis}-set superposition effects on molecular properties", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "146--161", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Trindle:1984:MAI, author = "Carl Trindle", title = "Microcomputer-aided instruction and research in group theory", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "162--169", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Felder:1984:ICM, author = "Clifford E. Felder and Abraham Shanzer and Shneior Lifson", title = "Initial conformations of macrocyclic compounds with rotational symmetry generated from a molecular fragment", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "170--174", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klimkowski:1984:ISSb, author = "V. J. Klimkowski and Lothar Sch{\"a}fer and Robert K. Bohn", title = "Ab initio studies of structural features not easily amenable to experiment. 32. {Conformational} analysis and molecular structures of isopropyl and ethyl formate and comparison with spectroscopic data", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "175--181", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Szamosi:1984:TMD, author = "Janos Szamosi and Z. A. Schelly", title = "Treatment of multiexponential decay data by the method of zero determinants", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "182--185", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Szamosi:1984:EMC, author = "Janos Szamosi and Sandor Kristyan", title = "Experimental mathematics. {I}. {Computational} study on the limit cycle behavior of a two-dimensional chemical oscillator", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "186--189", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1984:TSP, author = "Choi Chuck Lee and Ernst C. Hass and Craig A. Obafemi and Paul G. Mezey", title = "A theoretical study on the protonation of cycloalkanes {C$_n$H$_{2n}$ ($n = 3$ to $6$)}", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "190--196", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wiberg:1984:GEC, author = "Kenneth B. Wiberg", title = "Group equivalents for converting ab initio energies to enthalpies of formation", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "197--199", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kao:1984:CAA, author = "James Kao and Jeffrey I. Seeman", title = "Conformational analysis of allylamine. {An} ab initio molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "200--206", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zeiss:1984:CRN, author = "G. D. Zeiss and M. A. Whitehead", title = "Comparison of the {RHF}, {NDDO}, and {MOM} molecular one-electron expectation values calculated using minimum basis sets with {Slater}, {Burns}, {Clementi}, and {BLMO} exponents", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "207--215", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "5", number = "2", pages = "fmi", month = apr, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1984:DRM, author = "Ikchoon Lee and Jeoung Ki Cho and Bon-Su Lee", title = "Determination of reactivity by {MO} theory. 27. {Molecular} orbital study of the gas-phase decarboxylation of but-3-enoic acid", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "217--224", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tewari:1984:DET, author = "R. D. Tewari and P. C. Mishra", title = "A directing effect of $n$--$\pi^*$ transitions on electronic charges", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "225--229", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Olivella:1984:EMC, author = "Santiago Olivella and Felix Urpi and Jaume Vilarrasa", title = "Evaluation of {MNDO} calculated proton affinities", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "230--236", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gilliom:1984:CSR, author = "Richard D. Gilliom", title = "A computational study of the reaction of methane with methyl radical", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "237--240", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Baldwin:1984:MMA, author = "D. Theodore Baldwin and Wayne L. Mattice and Richard D. Gandour", title = "Molecular mechanics assessment of the configurational statistics of polyoxyethylene", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "241--247", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tosi:1984:QMS, author = "Camillo Tosi", title = "A quantum mechanical study of the equilibrium between 1,4- and 1,6-dialkylcyclooctatetraenes", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "248--251", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pietila:1984:PCC, author = "Lars-Olof Pietil{\"a} and Kjeld Rasmussen", title = "A program for calculation of crystal conformations of flexible molecules using convergence acceleration", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "252--260", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Nilar:1984:MAV, author = "S. H. M. Nilar and Serafin Fraga", title = "Molecular associations: {Values} of the expansion parameters for new classes of atoms", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "261--262", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cimiraglia:1984:ECR, author = "R. Cimiraglia and M. Persico and J. Tomasi and O. P. Charkin", title = "Electron correlation and relative energetic characteristics of complex hydrides of light elements. {I}. {Beryllohydrides}", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "263--271", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{vanGunsteren:1984:SNC, author = "W. F. van Gunsteren and H. J. C. Berendsen and F. Colonna and D. Perahia and J. P. Hollenberg and D. Lellouch", title = "On searching neighbors in computer simulations of macromolecular systems", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "272--279", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Carsky:1984:UMS, author = "P. {\v{C}}{\'a}rsky and B. A. {Hess Jr.} and L. J. Schaad", title = "Use of molecular symmetry in two-electron integral transformation: an {MP 2} program compatible with {HONDO 5}", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "280--287", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "5", number = "3", pages = "fmi", month = jun, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:P, author = "Anonymous", title = "Preface", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "290--290", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Froimowitz:1984:CPA, author = "Mark Froimowitz and P. Salva and G. J. Hite and G. Gianutsos and P. Suzdak and R. Heyman", title = "Conformational properties of $\alpha$- and $\beta$-azabicyclane opiates. {The} effect of conformation on pharmacological activity", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "291--298", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Meyer:1984:RMM, author = "A. Y. Meyer", title = "Remarks on the molecular mechanical calculations of functionalized hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "299--306", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ivanov:1984:RAT, author = "Petko M. Ivanov and Eiji {\=O}sawa", title = "Remarks on the analysis of torsional energy surfaces of cycloheptane and cyclooctane by molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "307--313", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{vandeGraaf:1984:LMM, author = "B. van de Graaf and J. M. A. Baas", title = "The {Lagrange} multiplier method for manipulating geometries. {Implementation} and applications in molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "314--321", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Delgado-Barrio:1984:VPV, author = "G. Delgado-Barrio and P. Villarreal and P. Mareca and J. A. Beswick", title = "Vibrational predissociation of the {van der Waals} complex {Ne\dottedbond{}I$_2$(B$3\Pi$)}. {A} quasiclassical approach", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "322--325", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Norskov-Lauritsen:1984:MMT, author = "Leif N{\o}rskov-Lauritsen and Norman L. Allinger", title = "A molecular mechanics treatment of the anomeric effect", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "326--335", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Masut:1984:MMV, author = "Remo A. Masut and Joseph N. Kushick", title = "The molecular mechanics of valinomycin. {I}. {Energy} minimization calculations on the uncomplexed ionophore", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "336--342", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Favini:1984:CSO, author = "Giorgio Favini and Giorgio Moro and Roberto Todeschini and Massimo Simonetta", title = "Conformational studies of octalene and its benzo-derivatives", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "343--348", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Andre:1984:EDR, author = "Jean-Marie Andr{\'e} and Daniel P. Vercauteren and Joseph G. Fripiat", title = "Electron density and related properties in stereoregular polymers and biopolymers", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "349--352", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Perry:1984:MIT, author = "W. L. Perry", title = "A monotone iterative technique for solution of $p$th order ($p < 0$) reaction--diffusion problems in permeable catalysis", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "353--357", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dewar:1984:GSM, author = "Michael J. S. Dewar and Eamonn F. Healy and James J. P. Stewart", title = "Ground states of molecules. 67. {MNDO Calculations} for compounds containing iodine", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "358--362", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lavery:1984:OME, author = "Richard Lavery and Krystyna Zakrzewska and Alberte Pullman", title = "Optimized monopole expansions for the representation of the electrostatic properties of the nucleic acids", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "363--373", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ikuta:1984:IMC, author = "Shigeru Ikuta", title = "Ab initio {MO} calculations on the acidities of water and methanol, and hydrogen bond energies of the conjugate ions with a water molecule", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "374--380", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1984:GBS, author = "Janet E. {Del Bene}", title = "Geometry, basis set, and correlation energy dependence of computed protonation energies of imino bases", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "381--386", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1984:CGC, author = "K. Balasubramanian", title = "Computer generation of the characteristic polynomials of chemical graphs", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "387--394", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1984:RAC, author = "Charles W. Bock and Philip George and Mendel Trachtman", title = "Rotation about the {C N} bond in 2-aza-1,3-butadiene and the {N N} bond in 2,3-diaza-1,3 butadiene: a molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "395--410", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "5", number = "4", pages = "fmi", month = aug, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:54 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gready:1984:VBO, author = "Jill E. Gready", title = "The value of the $\pi$-bond order--bond length relationship in geometry prediction and chemical bonding interpretation", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "411--426", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mercau:1984:MVC, author = "N. Mercau and R. Aroca and E. A. Robinson and J. Aron and J. Bunnell and T. A. Ford", title = "Molecular vibrational constants of some simple polyatomic molecules. {Methyl}, silyl, and germyl halides", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "427--440", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hall:1984:AMF, author = "David Hall and Nicola Pavitt", title = "An appraisal of molecular force fields for the representation of polypeptides", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "441--450", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Siam:1984:ISS, author = "K. Siam and V. J. Klimkowski and J. D. Ewbank and Lothar Sch{\"a}fer and C. {Van Alsenoy}", title = "Ab initio studies of structural features not easily amenable to experiment. 38. {Structural} and conformational investigations of propanoic, 2-methylpropanoic, and butanoic acid", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "451--456", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Leugers:1984:RTV, author = "M. A. Leugers and C. J. Seliskar", title = "A rotation--torsion vibronic band contour program", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "457--465", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zielinski:1984:EFF, author = "Theresa Julia Zielinski and Raymond Alcide Poirier", title = "Examination of formamide, formamidic acid, amidine dimers, and the double proton transfer transition states involving these dimers", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "466--470", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rappe:1984:VQC, author = "A. K. Rapp{\'e}", title = "Vectorization of quantum chemical algorithms: {MC--SCF} procedures", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "471--479", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dewar:1984:CEE, author = "Michael J. S. Dewar and Marye Anne Fox and Kay A. Campbell and Chia-Chung Chen and James E. Friedheim and Mary K. Holloway and Shi Choon Kim and Phillip B. Liescheski and Ali M. Pakiari and Tze-Pei Tien and Eve G. Zoebisch", title = "Calculation of energies of excited states using {MNDO}", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "480--485", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hopfinger:1984:MMF, author = "A. J. Hopfinger and R. A. Pearlstein", title = "Molecular mechanics force-field parameterization procedures", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "486--499", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bauschlicher:1984:CTM, author = "Charles W. {Bauschlicher Jr.}", title = "On the calculation of transition moments between states described in different orbital basis", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "500--505", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:Me, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "5", number = "5", pages = "fmi", month = oct, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Froimowitz:1984:SBA, author = "Mark Froimowitz and Peter Kollman", title = "A study of the biologically active conformers for prodine opiates and their derivatives", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "507--516", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klimkowski:1984:CCI, author = "V. J. Klimkowski and P. Pulay and J. D. Ewbank and D. C. McKean and Lothar Sch{\"a}fer", title = "Critical comparison of the ab initio and spectroscopic methyl-{C\bond{}H} bond length difference in acetyl compounds, {CH$_3$C(\doublebond{}O)X}", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "517--522", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mezei:1984:GSS, author = "Mihaly Mezei and David L. Beveridge", title = "Generic solvent sites in a crystal", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "523--527", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hasanein:1984:GSP, author = "Ahmed A. Hasanein", title = "The ground state potential energy surface of methyl fluoride dimer", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "528--534", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Andre:1984:ICE, author = "J. M. Andr{\'e} and D. P. Vercauteren and V. P. Bodart and J. G. Fripiat", title = "Ab initio calculations of the electronic structure of helical polymers", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "535--547", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Crippen:1984:CAS, author = "Gordon M. Crippen", title = "Conformational analysis by scaled energy embedding", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "548--554", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1984:UTV, author = "Karl Jug", title = "A unified treatment of valence and bond order from density operators", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "555--561", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Abraham:1984:ACC, author = "Raymond J. Abraham and Brian Hudson", title = "Approaches to charge calculations in molecular mechanics. 2 {Resonance} effects in conjugated systems", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "562--570", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dodziuk:1984:CCA, author = "Helena Dodziuk", title = "Classical conformational analysis of strained organic molecules. {I}. $[l, m, n]$ {Propellanes} with $l, m, n$ equal to $2$, $3$, and $4$", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "571--575", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dagher:1984:DVR, author = "Mounzer Dagher and Hafez Kobeissi", title = "On the diatomic vibration--rotation eigenvalue equation: {Highly} accurate results for high levels", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "576--580", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Raychaudhury:1984:DIS, author = "C. Raychaudhury and S. K. Ray and J. J. Ghosh and A. B. Roy and S. C. Basak", title = "Discrimination of isomeric structures using information theoretic topological indices", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "581--588", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Taylor:1984:AME, author = "Peter R. Taylor", title = "Analytical {MCSCF} energy gradients: {Treatment} of symmetry and {CASSCF} applications to propadienone", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "589--597", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Viers:1984:MSR, author = "Jimmy W. Viers and John C. Schug and Michael D. Stovall and Jeffrey I. Seeman", title = "{MNDO} study of reaction pathways for {S$_N$2} reactions. {Menschutkin} reaction potential energy surfaces", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "598--605", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1984:MSS, author = "Ikchoon Lee and Eun Sook Han and Jae Young Choi", title = "A {MINDO} \slash 3 study of the {hetero-Diels--Alder} reaction", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "606--611", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Magnusson:1984:SES, author = "Eric Magnusson", title = "Substituent effects in second-row molecules: {Basis} set performance in calculations of normal valency phosphorus and sulfur compounds", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "612--628", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mekenyan:1984:UDC, author = "Ovanes Mekenyan and Danail Bonchev and Alexandru T. Balaban", title = "Unique description of chemical structures based on hierarchically ordered extended connectivities ({HOC} procedures). {V}. {New} topological indices, ordering of graphs, and recognition of graph similarity", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "629--639", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050617", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Nguyen:1984:AIF, author = "T. T. Nguyen and P. N. Raychowdhury and D. D. Shillady", title = "Application of an ion-fitted pseudopotential to {HF}, {H$_2$O}, {NH$_3$}, {BeO}, and {HCl} in a {Gaussian} lobe basis", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "640--649", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050618", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1984:Mf, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "5", number = "6", pages = "fmi", month = dec, year = "1984", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540050601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:55 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Meyer:1985:TCM, author = "A. Y. Meyer and F. R. F. Forrest", title = "Towards the convergence of molecular-mechanical force fields", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "1--4", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Singh:1985:ECA, author = "U. Chandra Singh and Peter Kollman", title = "Energy component analysis calculations on neutral atom {\ldots} base interactions", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "5--8", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dreux:1985:SPM, author = "J. Dreux and P. Lhoste and M. Moreau and J. Royer", title = "Studies of a proposed mechanism for the reaction between {2H}-pyran-2-ones and organomagnesium compounds", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "9--12", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Harding:1985:PAV, author = "Lawrence B. Harding and Walter C. Ermler", title = "Polyatomic, anharmonic, vibrational--rotational analysis. {Application} to accurate ab initio results for formaldehyde", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "13--27", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klopman:1985:SMC, author = "Gilles Klopman and Krishnan Namboodiri and Melvin Schochet", title = "Simple method of computing the partition coefficient", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "28--38", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelValle:1985:ICI, author = "F. J. Olivares {Del Valle} and S. Tolosa and A. Lopez Pi{\~n}eiro and A. Requena", title = "Ab initio calculations of intermolecular potentials. {The} ground state of the {Ar H$_2$} {van der Waals} molecule", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "39--45", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boggs:1985:ICA, author = "James E. Boggs and Zefu Niu", title = "Ab initio calculation of amine out-of-plane angles", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "46--55", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lees:1985:PSP, author = "W. Lees and S. Manoli and M. A. Whitehead", title = "The $\alpha$ and $\alpha$ parameters for spin polarized {Hartree--Fock--Slater} calculations", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "56--60", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schafer:1985:ISS, author = "Lothar Sch{\"a}fer and V. J. Klimkowski and C. {Van Alsenoy} and J. D. Ewbank and J. N. Scarsdale", title = "Ab initio studies of structural features not easily amenable to experiment. 42. {Molecular} geometries and conformational analysis of methylbutanoate", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "61--67", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Eatock:1985:ISM, author = "Beverley G. Eatock and William L. Waltz and Paul G. Mezey", title = "Ab initio {SCF MO} calculations on the reactions of hydroxyl radical with imidazole and monoprotonated imidazole", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "68--75", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Streitwieser:1985:BRB, author = "A. {Streitwieser Jr.}", title = "Book Review: {{\booktitle{Ab initio molecular orbital calculations for chemists}}, by W. G. Richards and D. L. Cooper, 2nd ed., Clarendon, Oxford, 1983}", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "76--76", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Carreira:1985:BRB, author = "L. A. Carreira", title = "Book Review: {{\booktitle{Minicomputer in the laboratory}}, by James W. Cooper, Wiley, New York, 1983, 381 pp. Price: \$29.00}", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "76--77", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cramer:1985:BRB, author = "Richard Cramer", title = "Book Review: {{\booktitle{Logic and combinational algorithms for drug design}}, by V. E. Golender and A. B. Rosenblit, John Wiley, New York, 289 pp. \$63.95 (1984)}", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "77--77", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Aa, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "78--78", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "6", number = "1", pages = "fmi", month = feb, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1985:TSG, author = "Ikchoon Lee and Bon-Su Lee and Jae Young Choi", title = "Theoretical study of the gas-phase reaction of hydrogen isocyanate with water", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "79--87", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ruttink:1985:UPT, author = "P. J. A. Ruttink and M. M. M. {Van Schaik}", title = "On the use of perturbation theory corrections to numerically selected {MRDCI} calculations", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "88--92", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gowda:1985:PFA, author = "B. Thimme Gowda and B. S. Sherigara and Sidney W. Benson", title = "Potential functions for alkali halide molecules", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "93--107", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Natiello:1985:GFQ, author = "Mario A. Natiello and H{\'e}ctor F. Reale and Jorge A. Medrano", title = "A generalized formalism of the quantum theory of valence and bonding", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "108--115", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ikuta:1985:TSR, author = "Shigeru Ikuta", title = "Theoretical study of the relative stabilities of {H$^+$} ({X})$_2$ and {H$^+$} ({X})$_3$ conformers and their clustering energies: {X CO} and {N$_2$}", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "116--121", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ramaraj:1985:CGM, author = "Ramamani Ramaraj and K. Balasubramanian", title = "Computer generation of matching polynimials of chemical graphs and lattices", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "122--141", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kirkpatrick:1985:LMO, author = "Carol M. Kirkpatrick and Dennis S. Marynick", title = "Localized molecular orbital studies of transition metal complexes. {II}: {Simple} $\pi$-accepting ligands", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "142--147", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Masut:1985:MMV, author = "Remo A. Masut and Joseph N. Kushick", title = "The molecular mechanics of valinomycin. {II}: {Comparative} studies of alkali ion binding", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "148--155", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "6", number = "2", pages = "fmi", month = apr, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ibrahim:1985:AER, author = "Mustafa R. Ibrahim and Paul von Ragu{\'e} Schleyer", title = "Atom equivalents for relating ab initio energies to enthalpies of formation", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "157--167", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Redfern:1985:EAU, author = "Paul Redfern and Steve Scheiner", title = "Effects of alkylation upon the proton affinities of nitrogen and oxygen bases", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "168--172", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Abraham:1985:CCM, author = "Raymond J. Abraham and Brian Hudson", title = "Charge calculations in molecular mechanics. {III}: {Amino} acids and peptides", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "173--181", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Siegbahn:1985:INP, author = "Per E. M. Siegbahn", title = "An investigation of {NO$_3$} as a possible intermediate in the oxidation of nitric oxide", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "182--188", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Frenking:1985:IIP, author = "Gernot Frenking and Wolfram Koch and Michael Schaale", title = "Ab initio investigation of the potential energy surfaces of {C$_2$H$_2$F$_2$} and {C$_2$H$_2$F$_2^+$}", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "189--199", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ahlrichs:1985:IES, author = "Reinhart Ahlrichs and Hans-Joachim B{\"o}hm and Claus Ehrhardt and Peter Scharf and Heinz Schiffer and Hans Lischka and Michael Schindler", title = "Implementation of an electronic structure program system on the {CYBER 205}", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "200--208", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gilbert:1985:PRT, author = "Mary M. Gilbert and Jack J. Donn and Martha Peirce and Kenneth R. Sundberg and Klaus Ruedenberg", title = "Pictorial representation of three-dimensional electron distributions through a perspective view of contour diagrams in a set of parallel planes", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "209--215", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Norskov-Lauritsen:1985:CAP, author = "L. N{\o}rskov-Lauritsen and H. B. B{\"u}rgi", title = "Cluster analysis of periodic distributions; application to conformational analysis", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "216--228", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Silver:1985:OMD, author = "G. L. Silver", title = "Operational method of data treatment", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "229--236", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tatewaki:1985:SPN, author = "Hiroshi Tatewaki", title = "A systematic preparation of new contracted {Gaussian}-type orbitals. {IX} [54\slash 5], [64\slash 5], [64\slash 6], [74\slash 6], [74\slash 7] and {MAXI-1--MAXI-5} from {Li} to {Ne}", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "237--248", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fleischman:1985:STM, author = "Stephen H. Fleischman and Eugen E. Weltin and C. Hackett Bushweller", title = "Stereodynamics of triethylamine: {Molecular} mechanics calculations on the direct rotational racemization of the {C$_3$}-symmetric conformers", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "249--255", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kim:1985:MEA, author = "Kwang S. Kim", title = "Microscopic effect of an applied voltage on the solvated gramicidin a transmembrane channel in the presence of {Na$^+$} and {K$^+$} cations", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "256--263", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "6", number = "3", pages = "fmi", month = jun, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:56 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zakrzewska:1985:OME, author = "Krystyna Zakrzewska and Alberte Pullman", title = "Optimized monopole expansions for the representation of the electrostatic properties of polypeptides and proteins", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "265--273", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lien:1985:TSS, author = "M. H. Lien and A. C. Hopkinson", title = "A theoretical study of $\alpha$-substituted cyclopropyl and isopropyl radicals", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "274--281", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chang:1985:ORR, author = "T. C. Chang and Chien Hua Pao and Chen-Shiung Hsue", title = "Orbital relaxation in the {Rydberg} series of the {He} atom", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "282--286", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Krauss:1985:REP, author = "M. Krauss and W. J. Stevens and Harold Basch", title = "Relativistic effective potential {SCF} calculations of {AgH} and {AuH}", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "287--295", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1985:BSC, author = "Janet E. {Del Bene}", title = "Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "296--301", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Graimann:1985:MMC, author = "Christof Graimann and Helmut H{\"o}nig and Klaus Hummel and Franz Stelzer", title = "Molecular mechanics calculations on cyclopentenyl compounds, products obtained by olefin metathesis of norbornadiene derivatives", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "302--311", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mach:1985:CBB, author = "P. Mach and O. Kysel", title = "Comparison between 6-31 + bond functions and 6-31 {G*} basis sets in {UMP} calculations of dissociation energies of the first row element compounds. {I}", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "312--315", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balaban:1985:CPF, author = "Alexandru T. Balaban and Petru Filip and Teodor-Silviu Balaban", title = "Computer program for finding all possible cycles in graphs", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "316--329", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See erratum \cite{Anonymous:1986:EJC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "6", number = "4", pages = "fmi", month = aug, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1985:EEA, author = "Norman L. Allinger and Lothar Sch{\"a}fer and K. Siam and V. J. Klimkowski and C. {Van Alsenoy}", title = "The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "331--342", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Francois:1985:GEM, author = "J. P. Fran{\c{c}}ois and R. Voets and L. C. {Van Poucke}", title = "General expressions for monocenter repulsion integrals in a basis of real atomic orbitals", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "343--349", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ghose:1985:GFB, author = "Arup K. Ghose and Gordon M. Crippen", title = "Geometrically feasible binding modes of a flexible ligand molecule at the receptor site", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "350--359", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dagher:1985:HAV, author = "Mounzer Dagher and Hafez Kobeissi", title = "Highly accurate vibration--rotation {Franck--Condon} factors for high levels", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "360--367", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hafelinger:1985:ISO, author = "G{\"u}nter H{\"a}felinger and Claus Regelmann", title = "Ab initio {STO-3G} optimization of planar, perpendicular, and twisted molecular structures of biphenyl", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "368--376", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gready:1985:TSP, author = "Jill E. Gready", title = "Theoretical studies on pteridines. 2. {Geometries}, tautomer, ionization and reduction energies of substrates and inhibitors of dihydrofolate reductase", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "377--400", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ermer:1985:CPP, author = "Otto Ermer and Petko M. Ivanov and Eiji Osawa", title = "Conformational properties of permethylcyclohexane as compared to cyclohexane: a force field study", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "401--428", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Carsky:1985:EUP, author = "P. {\v{C}}{\'a}rsky and J. Fabian and B. A. {Hess Jr.} and L. J. Schaad", title = "An efficient {UMP2} program", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "429--431", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pattabiraman:1985:CGR, author = "N. Pattabiraman and M. Levitt and T. E. Ferrin and R. Langridge", title = "Computer graphics in real-time docking with energy calculation and minimization", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "432--436", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gilliom:1985:MTS, author = "Richard D. Gilliom and Jean-Paul Beck and William P. Purcell", title = "An {MNDO} treatment of sigma values", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "437--440", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sanchez-Marin:1985:SMS, author = "J. S{\'a}nchez-Mar{\'\i}n and E. Ort{\'\i} and F. Tom{\'a}s", title = "Study of a medium-size biological molecular association by means of a pair potential semiempirical approach: $\beta$-carboline--lumiflavin", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "441--446", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1985:CGK, author = "K. Balasubramanian and R. Ramaraj", title = "Computer generation of king and color polynomials of graphs and lattices and their applications to statistical mechanics", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "447--454", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schoenenberger:1985:CAL, author = "Christian Schoenenberger and Wendell Forst", title = "Computational aspects of {Laplace} transform inversion of thermal unimolecular rate constant", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "455--461", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fantucci:1985:UMV, author = "P. Fantucci and V. Bona{\v{c}}iC{\'c}-Kouteck{\'y} and J. Kouteck{\'y}", title = "Usefulness of modified virtual orbitals in multireference {CI} procedure illustrated by calculations on lithium clusters", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "462--468", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sax:1985:PCS, author = "Alexander F. Sax", title = "Pseudopotential calculations on {Si$_2$H$_6$} and {Si$_2$H$_4$}", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "469--477", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Liljefors:1985:NTF, author = "Tommy Liljefors and Norman L. Allinger", title = "A note on torsional force constants in molecular mechanics for a methyl group attached to a conjugated system", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "478--480", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060517", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gersten:1985:SEI, author = "Joel I. Gersten and Anne Marie Sapse", title = "Solvent-effect investigations through the use of an extended {Born} equation", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "481--485", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060518", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1985:TSH, author = "Bon-Su Lee and Ikchoon Lee and Chang Hyun Song and Jae Young Choi", title = "Theoretical studies on the hydrogen atom transfer reaction", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "486--491", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klopman:1985:CSA, author = "Gilles Klopman and Alexander N. Kalos", title = "Causality in structure--activity studies", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "492--506", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060520", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Me, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "6", number = "5", pages = "fmi", month = oct, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1985:CSR, author = "Karl Jug and Sabine Buss", title = "Comparative studies on the reactivity of molecules by atomic valences", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "507--513", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Morin:1985:CRD, author = "Fran{\c{c}}ois Morin", title = "Computation of reequilibration data in solids", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "514--519", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Andzelm:1985:CBS, author = "J. Andzelm and E. Radzio and D. R. Salahub", title = "Compact basis sets for {LCAO-LSD} calculations. {Part I}: {Method} and bases for {Sc} to {Zn}", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "520--532", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Radzio:1985:CBS, author = "E. Radzio and J. Andzelm and D. R. Salahub", title = "Compact basis sets for {LCAO-LSD} calculations. {Part II}: {Tests} for {Cr$_2$} and {Ni$_4$}", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "533--537", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balaban:1985:UDCa, author = "Alexandru T. Balaban and Ovanes Mekenyan and Danail Bonchev", title = "Unique description of chemical structures based on hierarchically ordered extended connectivities ({HOC} procedures). {I}. {Algorithms} for finding graph orbits and canonical numbering of atoms", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "538--551", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mekenyan:1985:UDC, author = "Ovanes Mekenyan and Danail Bonchev and Alexandru T. Balaban", title = "Unique description of chemical structures on hierarchically ordered extended connectivities ({HOC} procedures). {II}. {Mathematical} proofs for the {HOC} algorithm", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "552--561", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balaban:1985:UDCb, author = "Alexandru T. Balaban and Ovanes Mekenyan and Danail Bonchev", title = "Unique description of chemical structures based on hierarchically ordered extended connectivities ({HOC} procedures). {III}. {Topological}, chemical, and stereochemical coding of molecular structure", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "562--569", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klimkowski:1985:MSI, author = "V. J. Klimkowski and J. P. Manning and Lothar Sch{\"a}fer", title = "Molecular structures and intramolecular interactions in dimethyl cyclohexane isomers", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "570--580", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Topiol:1985:CSM, author = "S. Topiol and G. Mercier and R. Osman and H. Weinstein", title = "Computational schemes for modeling proton transfer in biological systems: {Calculations} on the hydrogen bonded complex {[CH$_3$OH $\cdot$ H $\cdot$ NH$_3$]$^+$}", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "581--586", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ralev:1985:UDC, author = "Nikolai Ralev and Stoyan Karabunarliev and Ovanes Mekenyan and Danail Bonchev and Alexandru T. Balaban", title = "Unique description of chemical structures based on hierarchically ordered extended connectivities ({HOC} procedures). {VIII}. {General} principles for computer implementation", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "587--591", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bock:1985:EIP, author = "Charles W. Bock and Mendel Trachtman and Philip George", title = "The effect of including polarization functions on the geometrical parameters calculated for benzene, fluorobenzene and cyanobenzene", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "592--597", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Canfield:1985:DWM, author = "E. R. Canfield and R. W. Robinson and D. H. Rouvray", title = "Determination of the {Wiener} molecular branching index for the general tree", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "598--609", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allouche:1985:IIS, author = "A. Allouche and G. Pouzard", title = "{Ishtar}: an interactive system for quantitative investigation on dipolar and quadrupolar spin-lattice relaxation", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "610--613", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Krogh-Jespersen:1985:TDA, author = "Mary-Beth Krogh-Jespersen", title = "Theoretically derived absorption and {MCD} spectral data for the cellular species produced in the hydrolysis of {cis-diamminedichloroplatinum(II)}", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "614--624", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Crowder:1985:CAS, author = "G. A. Crowder and Lorelei Lynch", title = "Conformational analysis of some dimethylheptanes with the aid of normal coordinate calculations", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "625--633", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Nguyen:1985:PMD, author = "H. L. Nguyen and H. Khanmohammadbaigi and E. Clementi", title = "A parallel molecular dynamics strategy", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "634--646", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060617", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Diz:1985:TST, author = "A. C. Diz and R. H. Contreras and M. A. Natiello and H. O. Gavarini", title = "The through-space transmission of {$^{31}$P--$^{31}$P} coupling constants", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "647--651", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060618", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Throckmorton:1985:SET, author = "Linda Throckmorton and Dennis S. Marynick", title = "Systematic errors in the total energy of molecular wave functions calculated within the {PRDDO} approximations", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "652--655", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060619", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1985:CPO, author = "K. Balasubramanian", title = "Characteristic polynomials of organic polymers and periodic structures", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "656--661", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060620", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1985:SFB, author = "Kenny B. Lipkowitz and Christopher Uhegbu and Adel M. Naylor and Robert Vance", title = "Structural features of benzylic carbanions. {A} theoretical study", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "662--673", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060621", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Ab, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "674--674", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060622", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1985:Mf, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "6", number = "6", pages = "fmi", month = dec, year = "1985", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540060601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:57 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Ritchie:1986:EVA, author = "James P. Ritchie", title = "The effects of vinylic and allylic fluorine substitution in iso-butylene", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "1--12", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Sanyal:1986:IESa, author = "Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury", title = "Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics-toyocamycin", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "13--19", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Sanyal:1986:IESb, author = "Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury", title = "Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: {Tubercidin}", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "20--29", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Sanyal:1986:IESc, author = "Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury and S. N. Tiwari", title = "Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: {Sangivamycin}", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "30--34", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Randic:1986:SPC, author = "Milan Randi{\'c} and David O. Oakland and Douglas J. Klein", title = "Symmetry properties of chemical graphs. {IX}. {The} valence tautomerism in the {P$_7^{3-}$} skeleton", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "35--54", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Sordo:1986:MAV, author = "J. A. Sordo and S. Fraga", title = "Molecular associations: {Values} of the expansion parameters for new classes of atoms", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "55--57", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Teleman:1986:VGP, author = "Olle Teleman and Bo J{\"o}nsson", title = "Vectorizing a general purpose molecular dynamics simulation program", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "58--66", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Kikuchi:1986:SGA, author = "Takeshi Kikuchi and George N{\'e}methy and Harold A. Scheraga", title = "Spatial geometric arrangements of disulfide-crosslinked loops in proteins", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "67--88", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:SCM, author = "Anonymous", title = "{Symposium on Computational and Mathematical Chemistry. Satellite Symposium of the Canadian Institute of Chemistry Conference Saskatoon, Canada, June 1--4, 1986}", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "89--89", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "7", number = "1", pages = "fmi", month = feb, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Halim:1986:MMC, author = "Herman Halim and Nikolaus Heinrich and Wolfram Koch and Jochen Schmidt and Gernot Frenking", title = "{MINDO/3} and {MNDO} calculations of closed- and open-shell cations containing {C}, {H}, {N}, and {O}", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "93--104", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Ragazzi:1986:FFS, author = "Massimo Ragazzi and Dino R. Ferro and Augusto Provasoli", title = "A force-field study of the conformational characteristics of the iduronate ring", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "105--112", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Karfunkel:1986:FAI, author = "H. R. Karfunkel", title = "A fast algorithm for the interactive docking maneuver with flexible macromolecules and probes", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "113--128", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Bersohn:1986:MMD, author = "Malcolm Bersohn and Shizuo Fujiwara and Yuzuru Fujiwara", title = "A method for the machine detection of near equivalence of major substructures in a molecule", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "129--139", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Dewar:1986:ISM, author = "Michael J. S. Dewar and Charles H. Reynolds", title = "An improved set of {MNDO} parameters for sulfur", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "140--143", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Meyer:1986:MMM, author = "A. Y. Meyer", title = "Molecular mechanics and molecular shape. {III}. {Surface} area and cross-sectional areas of organic molecules", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "144--152", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Bock:1986:EIP, author = "Charles W. Bock and Mendel Trachtman and Philip George", title = "The effect of including polarization functions on the geometrical parameters calculated for pyridine", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "153--157", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Xie:1986:CFC, author = "Yaoming Xie and James E. Boggs", title = "The computed force constants and vibrational spectra of toluene", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "158--164", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Bruccoleri:1986:SCM, author = "Robert E. Bruccoleri and Martin Karplus", title = "Spatially constrained minimization of macromolecules", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "165--175", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Jerman-Blazic:1986:CSM, author = "B. Jerman-Bla{\.z}i{\v{c}} and I. Fabi{\v{c}} and M. Randi{\'c}", title = "Comparison of sequences as a method for evaluation of the molecular similarity", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "176--188", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Yoon:1986:CST, author = "Chang No Yoon and Mu Shik Jhon", title = "Conformational study of the trinucleotide {CpGpCp}-pentapeptide {Gly$_5$} complex: the important role of bridging water in the complex formation", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "189--200", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Rico:1986:MMT, author = "J. Fern{\'a}ndez Rico and M. Paniagua and J. M. Garc{\'\i}a {De La Vega} and J. I. Fern{\'a}ndez-alonso and P. Fantucci", title = "A minimal multiconfigurational technique", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "201--207", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Delgado-barrio:1986:MEA, author = "G. Delgado-barrio and A. M. Cortina and A. Varad{\'e} and P. Mareca and P. Villarreal and S. Miret-art{\'e}s", title = "Matrix elements for anharmonic potentials: {Application} to {I$_2$} {Morse} oscillator", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "208--212", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Kraus:1986:VCT, author = "Wayne A. Kraus and Albert F. Wagner", title = "Vectorization of a classical trajectory code on a {Floating Point Systems, Inc. Model 164} attached processor", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "219--229", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Weiner:1986:AAF, author = "Scott J. Weiner and Peter A. Kollman and Dzung T. Nguyen and David A. Case", title = "An all atom force field for simulations of proteins and nucleic acids", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "230--252", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:EJC, author = "Anonymous", title = "Erratum: {Journal of Computational Chemistry, Volume 6, Number 4,pp. 316--329. ``Computer Program for Finding all Possible Cycles in Graphs'' by A. T. Balaban, P. Filip and T.-S. Balaban}", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "253--253", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See \cite{Balaban:1985:CPF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", remark = "Reports incorrect placement of bond in graph number 14.", } @Article{Anonymous:1986:PAI, author = "Anonymous", title = "Preliminary announcement: {6th International Congress on Quantum Chemistry}", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "254--254", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:WCT, author = "Anonymous", title = "{World Congress of Theoretical Organic Chemists}", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "255--255", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "7", number = "2", pages = "fmi", month = apr, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:58 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:D, author = "Anonymous", title = "Dedication", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "257--258", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{DelBene:1986:BSC, author = "Janet E. {Del Bene}", title = "Basis set and correlation effects on computed lithium ion affinities of some oxygen and nitrogen bases", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "259--264", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Raghavachari:1986:GPN, author = "Krishnan Raghavachari and W. D. {Reents Jr.} and R. C. Haddon", title = "Gas-phase nitrosation of benzene: {Theoretical} investigations", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "265--273", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Cremer:1986:USM, author = "Dieter Cremer and J{\"u}Rgen Gauss", title = "An unconventional {SCF} method for calculations on large molecules", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "274--282", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Buckingham:1986:RIC, author = "A. D. Buckingham and N. C. Handy and J. E. Rice and K. Somasundram and C. Dijkgraaf", title = "Reactions involving {CO$_2$}, {H$_2$O}, and {NH$_3$}: the formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "283--293", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Curtiss:1986:TSH, author = "Larry A. Curtiss and Carlos A. Melendres and Alan E. Reed and Frank Weinhold", title = "Theoretical studies of {O$_2^-$:(H$_2$O)$_n$} clusters", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "294--305", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Boatz:1986:ISH, author = "Jerry A. Boatz and Mark S. Gordon", title = "Ab initio studies of {H$_2$PXYH} molecules {(X, Y = O, S)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "306--320", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Defrees:1986:IDP, author = "D. J. Defrees and A. D. McLean", title = "Ab initio determination of the proton affinities of small neutral and anionic molecules", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "321--333", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Kaufmann:1986:RII, author = "Elmar Kaufmann and Bruce Tidor and Paul von Ragu{\'e} Schleyer", title = "The remarkably invariant interaction energies of lithium first-row compounds with water and with ammonia", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "334--344", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Ravishanker:1986:CSF, author = "G. Ravishanker and M. Mezei and D. L. Beveridge", title = "Conformational stability and flexibility of the ala dipeptide in free space and water: {Monte Carlo} computer simulation studies", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "345--348", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Baker:1986:EME, author = "Jon Baker and Ross H. Nobes and Leo Radom", title = "The evaluation of molecular electron affinities", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "349--358", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Dobbs:1986:MOT, author = "K. D. Dobbs and W. J. Hehre", title = "Molecular orbital theory of the properties of inorganic and organometallic compounds 4. {Extended} basis sets for third- and fourth-row, main-group elements", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "359--378", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Wiberg:1986:BRB, author = "Kenneth B. Wiberg", title = "Book Review: {{\booktitle{Ab Initio Molecular Orbital Theory}}, by W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, John Wiley, New York, 548pp. Price: \$79.95 (1986)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "379--379", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Lipkowitz:1986:BRB, author = "Kenny Lipkowitz", title = "Book Review: {{\booktitle{A handbook of computational chemistry: A practical guide to chemical structure and energy calculations}}, by Tim Clark, John Wiley, New York, 332 pp. Price: \$35.00 (1985)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "379--380", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Schleyer:1986:BRA, author = "Paul von Ragu{\'e} Schleyer", title = "Book Review: Archives, bibliographies, and data bases: How to search the ab initio quantum chemistry literature", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "380--383", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "7", number = "3", pages = "fmi", month = jun, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Baker:1986:ALT, author = "Jon Baker", title = "An algorithm for the location of transition states", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "385--395", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Faegri:1986:EOG, author = "Knut {Faegri Jr.} and Jan Almlof", title = "Energy-optimized {GTO} basis sets for {LCAO Calculations}. {A Gradient Approach}", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "396--405", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Frenking:1986:TIF, author = "Gernot Frenking and Wolfram Koch and Helmut Schwarz", title = "Theoretical Investigations on Fluorine-Substituted Ethylene Dications {C$_2$H$_n$F$_{4 - n}^{2+}$ ($n = 0$--$4$)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "406--416", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Viruela-Martin:1986:MSR, author = "P. M. Viruela-Mart{\'\i}n and I. Nebot-Gil and F. Tom{\'a}s and R. Viruela-Mart{\'\i}n", title = "{MINDO/3} Study of the Rearrangement of 1-Methylcyclohexyl Cation to 1,2-Dimethylcyclopentyl Cation", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "417--427", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Farras:1986:SEL, author = "Jaume Farr{\'a}s and Santiago Olivella and Albert Sol{\'e} and Jaume Vilarrasa", title = "Substituent Effects on the Low-Lying Singlet and Triplet States of Methylene", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "428--442", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Klein:1986:TMM, author = "D. J. Klein and G. E. Hite and T. G. Schmalz", title = "Transfer-Matrix Method for Subgraph Enumeration: Applications to Polypyrene Fusenes", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "443--456", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Ganti:1986:TPM, author = "Girija Ganti and J. Andrew McCammon", title = "Transport Properties of Macromolecules by {Brownian} Dynamics Simulation: Vectorization of {Brownian} Dynamics on the {Cyber-205}", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "457--463", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Poirier:1986:SCS, author = "Raymond A. Poirier and Dariush Majlessi and Theresa J. Zielinski", title = "An {SCF} and {CI} study of the 1,3 shift in the {HX\bond{}CH\doublebond{}Y $\rightleftharpoons$ X\doublebond{}CH\bond{}YH} isoelectronic series: {X, Y = CH$_2$, NH, and O}", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "464--475", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Dillen:1986:UCM, author = "Jan L. M. Dillen", title = "On the Use of Constraints in Molecular Mechanics. {Rigid} Group Refinement", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "476--481", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Iratcabal:1986:CDD, author = "P. Irat{\c{c}}abal and D. Liotard", title = "Conformational Dynamics of 9,9-Dimethyl-1,5-Dihetero-Spiro [5.5] Undecanes by Molecular Mechanics Calculations: a Three-Dimensional Topological Approach", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "482--493", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Kozmutza:1986:EMU, author = "C. Kozmutza and Zs. Ozor{\'o}czy", title = "An Efficient Method for using Molecular Symmetry. {In} Advance Selection of Zero Integrals", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "494--499", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Bair:1986:OGV, author = "Raymond A. Bair", title = "Optimization of the {Generalized Valence Bond Method} for Vector Processors", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "500--512", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Froimowitz:1986:CPP, author = "Mark Froimowitz", title = "Conformational {Properties} of 3-{Phenylpiperidine} and 3-{Phenylpyrrolidine Opioid Analgesics}", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "513--522", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Dosen-Micovic:1986:ACQ, author = "Ljiljana Do{\v{s}}en-Mi{\'c}ovi{\'c}", title = "Atomic Charges in the Quadrupole Solvation Energy Calculations", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "523--527", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Profeta:1986:CRP, author = "Salvatore {Profeta Jr.} and Rayomand J. Unwalla and Binh T. Nguyen and Frank K. Cartledge", title = "A Comparison of the Rotational Potential Functions in Butane, Propylsilane, Ethylmethylsilane, and 1,2-Disilylethane: Ab Initio and {MM2} Results", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "528--538", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Yeh:1986:SRC, author = "You-Hsing Yeh and William H. Fink", title = "A Strategy for the Regional Characterization of Potential Energy Surfaces", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "539--546", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Knop:1986:EFP, author = "J. V. Knop and W. R. M{\"u}ller and K. Szymanski and N. Trinajsti{\'c}", title = "On the Enumeration of $2$-Factors of Polyhexes", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "547--564", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Ghose:1986:APP, author = "Arup K. Ghose and Gordon M. Crippen", title = "Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships {I}. {Partition} Coefficients as a Measure of Hydrophobicity", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "565--577", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Saunders:1986:NMM, author = "Martin Saunders and Ronald M. Jarret", title = "A New Method for Molecular Mechanics", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "578--588", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "7", number = "4", pages = "fmi", month = aug, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:53:59 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Nilsson:1986:EEF, author = "Lennart Nilsson and Martin Karplus", title = "Empirical energy functions for energy minimization and dynamics of nucleic acids", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "591--616", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{DeOliveiraNeto:1986:RLPa, author = "Mar{\c{c}}al {De Oliveira Neto}", title = "Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. {I}. {Binding} of Water to the Component Units of Nucleic Acids", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "617--628", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{DeOliveiraNeto:1986:RLPb, author = "Mar{\c{c}}al {De Oliveira Neto}", title = "Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. {II}. {Binding} of Water to a Model Segment of {B-DNA}", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "629--639", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Cvetkovic:1986:CSG, author = "Drago{\v{s}} Cvetkovi{\'c} and Ivan Gutman", title = "The Computer System {{\sc GRAPH}}: a Useful Tool in Chemical Graph Theory", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "640--644", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Sonnenschein:1986:TRM, author = "Roland Sonnenschein and Aatto Laaksonen and Enrico Clementi", title = "The Treatment of Rotational Motion in Molecular Dynamics", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "645--647", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Ehrenson:1986:OMC, author = "S. Ehrenson", title = "Offcenter Molecular Charge Distribution Corrections to {Born} Equation Electrostatic Solvation Energies", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "648--656", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Tinker:1986:CSM, author = "John F. Tinker and Herbert Gelernter", title = "Computer Simulation of Metabolic Transformation", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "657--665", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Schleyer:1986:RSL, author = "Paul von Ragu{\'e} Schleyer and Andrzej Sawaryn and Alan E. Reed and Pavel Hobza", title = "The Remarkable Structure of Lithium Cyanide\slash Isocyanide", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "666--672", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Ott:1986:OSR, author = "Jane J. Ott and Benjamin M. Gimarc", title = "Optimized Structures and Relative Stabilities of the Carboranes from Ab Initio Calculations", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "673--692", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Sokalski:1986:NAA, author = "W. A. Sokalski and A. H. Lowrey and S. Roszak and V. Lewchenko and J. Blaisdell and P. C. Hariharan and Joyce J. Kaufman", title = "Nonempirical Atom-Atom Potentials for Main Components of Intermolecular Interaction Energy", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "693--700", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:Me, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "7", number = "5", pages = "fmi", month = oct, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Vedani:1986:EPF, author = "Angelo Vedani and Max Dobler and Jack D. Dunitz", title = "An empirical potential function for metal centers: {Application} to molecular mechanics calculations on metalloproteins", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "701--710", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Viswanadhan:1986:CAS, author = "V. N. Viswanadhan and Wayne L. Mattice", title = "Conformational analysis of the sixteen {C(4)--C(6)} and {C(4)--C(8)} linked dimers of (+)-catechin and (-)-epicatechin", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "711--717", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Singh:1986:CIQ, author = "U. Chandra Singh and Peter A. Kollman", title = "A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: {Applications} to the {CH$_3$Cl + Cl$^-$} exchange reaction and gas phase protonation of polyethers", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "718--730", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Bhanuprakash:1986:CIP, author = "K. Bhanuprakash and G. V. Kulkarni and Asish K. Chandra", title = "On calculations of intermolecular potentials", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "731--738", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Lejeune:1986:IFM, author = "J. Lejeune and A. Michel and D. P. Vercauteren", title = "Improving the flexible molecular fitting technique using distance matrices", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "739--744", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Lipkowitz:1986:SFO, author = "Kenny Lipkowitz and Anthony Burkett", title = "Structural features of organic anions: 7-{Norbornadienyllithium}", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "745--755", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Fripiat:1986:CFS, author = "J. G. Fripiat and C. Barbier and V. P. Bodart and J. M. Andr{\'e}", title = "Calculations of first- and second-order nonlinear molecular hyperpolarizabilities by perturbation methods: {I}. {An} efficient method for evaluating time-independent hyperpolarizabilities", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "756--760", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Schelly:1986:BRB, author = "Z. A. Schelly", title = "Book Review: {{\booktitle{Physical chemistry on a microcomputer}}, by J. H. Noggle, Little, Brown and Co., Boston, 239 pp. price: \$12.95 (1985)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "761--761", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Randic:1986:BRB, author = "Milan Randic", title = "Book Review: {{\booktitle{Computer generation of certain classes of molecules}}, by J. V. Knop, W. R. Muller, K. Szymnsky, and N. Trinajstic, association of chemists and technologists of croatia berislaviceva 6\slash 1, YU-41000 Zagreb and INA Research \& development, Proleterskih Brigada 78, YU 41000 Zagreb, Yugoslavia, 250 pp. price: \$9.00 (19XX)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "761--762", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Boyd:1986:BRB, author = "Richard H. Boyd", title = "Book Review: {{\booktitle{Computer aided chemical thermodynamics of gases and liquids (theory, models and programs)}}, by Paul Benedek and Ference Olti, John Wiley, New York, approx. 700 pp., \$85.00 (1985)}", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "762--763", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } @Article{Anonymous:1986:Mf, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "7", number = "6", pages = "fmi--fmii", month = dec, year = "1986", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540070601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2004", } %%% -*-BibTeX-*- @Article{Datta:1987:RFC, author = "N. C. Datta and B. Sen", title = "Recursion formulae for calculation of overlap integrals", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "1--5", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cruickshank:1987:RFI, author = "D. W. J. Cruickshank and M. Eisenstein", title = "The role of $d$ functions in ab initio calculations. {II}. {The} deformation densities of {SO$_2$}, {NO$_2$}, and their ions", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "6--27", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Orchard:1987:MMP, author = "B. J. Orchard and S. K. Tripathy and R. A. Pearlstein and A. J. Hopfinger", title = "Molecular modeling of polymers: {I}. {Correct} and efficient enumeration of intrachain conformational energetics", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "28--38", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cimiraglia:1987:RAM, author = "Renzo Cimiraglia and Maurizio Persico", title = "Recent advances in multireference second order perturbation {CI}: the {CIPSI} method revisited", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "39--47", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cremer:1987:ISC, author = "Dieter Cremer and Walter Thiel", title = "On the importance of size-consistency corrections in semiempirical {MNDOC} calculations", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "48--50", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Matias:1987:ISV, author = "Manuel Mat{\'\i}as and Luis M. Tel and Juan J. Novoa", title = "Ab initio studies on {van der Waals} molecules. {A} comparative study with several basis sets of the {C$_{2v}$} {HeLi$_2$} system", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "51--56", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kim:1987:HSE, author = "Kwang S. Kim and E. Clementi", title = "Hydration structures and energetics of phospholipid", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "57--66", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Genest:1987:TSW, author = "Monique Genest", title = "Theoretical study of water-pyridine complexes using intermolecular potentials", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "67--80", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Loushin:1987:PCC, author = "Sharilyn K. Loushin and Clifford E. Dykstra", title = "Polarization counterpoise corrections to correlated hydrogen bond interaction energies", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "81--83", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Grigoras:1987:ICE, author = "Stelian Grigoras and Thomas H. Lane", title = "Ab initio calculations on the effect of polarization functions on disiloxane", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "84--93", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "1", pages = "fmi", month = jan, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:00 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Szoke:1987:OME, author = "J. Sz{\"o}ke", title = "Optimized method for the evaluation of the convolutionally distorted decay curves", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "95--106", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Burke:1987:CMV, author = "L. A. Burke and J. Kao and A. C. {Lilly Jr.}", title = "Combination of {MOMM} and {VEH} methods to calculate electronic properties of polymers", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "107--116", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Radzio:1987:RGB, author = "El{\.z}bieta Radzio and Jan Andzelm", title = "Reliable {Gaussian} basis sets for closed-shell atoms", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "117--131", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Billeter:1987:EAM, author = "M. Billeter and T. F. Havel and K. W{\"u}thrich", title = "The ellipsoid algorithm as a method for the determination of polypeptide conformations from experimental distance constraints and energy minimization", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "132--141", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Topiol:1987:CUM, author = "Sid Topiol", title = "Comparison of the use of the {MNDO} and {MINDO/3} methods with ab initio methods to study tautomerism in histamine, 2- and 4-methylhistamine", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "142--148", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Edwards:1987:QMM, author = "W. Daniel Edwards and Gary R. Weisman", title = "Quantum mechanical modeling of a transannular interaction in a bicyclic amidinium ion", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "149--157", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ruelle:1987:TSM, author = "P. Ruelle", title = "Theoretical study on the mechanism of the thermal decarboxylation of acrylic and benzoic acids. {Models} for aqueous solution", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "158--169", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Muller:1987:ACM, author = "W. R. M{\"u}ller and K. Szymanski and J. V. Knop and N. Trinajsti{\'c}", title = "An algorithm for construction of the molecular distance matrix", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "170--173", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Karfunkel:1987:MMD, author = "H. R. Karfunkel", title = "Molecular mechanics and the deformation of macromolecules: the use of a very short cutoff combined with a quadratic approximation", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "174--184", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Liljefors:1987:BRB, author = "Tommy Liljefors", title = "Book Review: {{\booktitle{Macromolecular structure and specificity: Computer-assisted modeling and applications}}, Edited by Babu Venkataraghavan and Richard J. Feldmann, Annals of the New York Academy of Sciences, New York, 209 pp. Price: \$48.00 (1985)}", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "185--185", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Aa, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "186--186", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "2", pages = "fmi", month = mar, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brunvoll:1987:ECB, author = "J. Brunvoll and S. J. Cyvin and B. N. Cyvin", title = "Enumeration and classification of benzenoid hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "189--197", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Lopez:1987:ESC, author = "Jesus P. Lopez and Cary Y. Yang and C. R. Helms", title = "Electronic structure of clusters modeling silica", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "198--203", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Huige:1987:SIO, author = "C. J. M. Huige and A. M. F. Hezemans and Kjeld Rasmussen", title = "Small imines and oximes as model compounds in the optimization of a consistent force field potential energy function", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "204--225", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Sakai:1987:MPMa, author = "Yoshiko Sakai and Eisaku Miyoshi and Mariusz Klobukowski and Sigeru Huzinaga", title = "Model potentials for molecular calculations. {I}. {The} {$sd$-MP} set for transition metal atoms {Sc} through {Hg}", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "226--255", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Sakai:1987:MPMb, author = "Yoshiko Sakai and Eisaku Miyoshi and Mariusz Klobukowski and Sigeru Huzinaga", title = "Model potentials for molecular calculations. {II}. {The} {$spd$-MP} set for transition metal atoms {Sc} through {Hg}", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "256--264", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Contreras:1987:TST, author = "R. H. Contreras and H. O. Gavarini and M. A. Natiello", title = "The through-space transmission of {$^{77}$Se--$^{77}$Se} coupling constants", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "265--271", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Sanyal:1987:IES, author = "Nitish K. Sanyal and Rajendra Prasad Ojha and M. Roychoudhury", title = "Interaction energy studies of 8-azapurine during transcription", journal = j-J-COMPUT-CHEM, volume = "8", number = "3", pages = "272--280", month = apr, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Mezey:1987:I, author = "Paul G. Mezey", title = "Introduction", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "281--281", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schwenke:1987:CCR, author = "David W. Schwenke and Donald G. Truhlar", title = "Converged calculations of rotational energy transfer in {HF HF} collisions", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "282--290", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Taylor:1987:MC, author = "Keith F. Taylor", title = "On {Madelung}'s constant", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "291--295", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bernardi:1987:TSD, author = "Fernando Bernardi and Joseph J. W. McDouall and Michael A. Robb", title = "Transition structure in a diabatic surface formalism", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "296--306", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lohr:1987:CDM, author = "Lawrence L. Lohr and A. J. Helman", title = "Centrifugal distortions in molecules: an ab initio approach with application to ozone", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "307--312", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bandrauk:1987:CEA, author = "Andr{\'e} D. Bandrauk and Nadia G{\'e}linas", title = "Coupled equations approach to multiphoton molecular processes", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "313--323", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rauk:1987:IAG, author = "Arvi Rauk and Remo Dutler", title = "Implementation and applications of {Gaussian 82} on a {CDC Cyber 205}", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "324--332", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipson:1987:SSB, author = "J. E. G. Lipson", title = "Simulation studies of branched polymer molecules", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "333--340", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{King:1987:CAT, author = "R. B. King", title = "Chemical applications of topology and group theory. 23. {A} comparison of graph-theoretical and extended {H{\"u}ckel} methods for study of bonding in octahedral and icosahedral boranes", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "341--349", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kruger:1987:GPS, author = "Thomas Kr{\"u}ger and Karl Jug", title = "Generalized potential surfaces under inclusion of nuclear motion", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "350--357", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hosoya:1987:AES, author = "Haruo Hosoya and Misako Aida and Reiko Kumagai and Kazu Watanabe", title = "Analysis of the $\pi$-electronic structure of infinitely large networks. {I}. {Some} remarks on the characteristic polynomial and density of states of large polycyclic aromatic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "358--366", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Herndon:1987:LNM, author = "William C. Herndon and Steven H. Bertz", title = "Linear notations and molecular graph similarity", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "367--374", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{March:1987:DAP, author = "N. H. March", title = "The density amplitude $\rho^{1/2}$ and the potential which generates it", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "375--379", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Smeyers:1987:CTS, author = "Yves G. Smeyers and A. Ni{\~n}o", title = "Character tables and symmetry eigenvectors for two {C$_{3v}$} rotor molecular systems", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "380--388", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Goddard:1987:CSD, author = "John D. Goddard", title = "Computational studies of 1,2-dithiete and dithioglyoxal", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "389--396", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fried:1987:PSP, author = "Laurence E. Fried and Gregory S. Ezra", title = "{PERTURB}: a special-purpose algebraic manipulation program for classical perturbation theory", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "397--411", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rothstein:1987:TSE, author = "Stuart M. Rothstein and Narayan Patil and Jan Vrbik", title = "Time step error in diffusion {Monte Carlo} simulations: an empirical study", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "412--419", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gidiotis:1987:CAM, author = "Grigorios Gidiotis and Wendell Forst", title = "Computational aspects of master equation transformation in terms of moments", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "420--427", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fraser:1987:DMG, author = "Simon J. Fraser", title = "Discrete models of growth and dynamical percolation in chemistry", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "428--435", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Poirier:1987:ASL, author = "Raymond A. Poirier and P{\'e}ter R. Surj{\'a}n", title = "The application of strictly localized geminals to the description of chemical bonds", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "436--441", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Trindle:1987:AMC, author = "Carl Trindle", title = "Application of the {MuMATH} computer algebra system to sets of first order kinetic equations of significance in chemistry", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "442--447", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kaldor:1987:OSC, author = "Uzi Kaldor", title = "Open-shell coupled-cluster method: {Electron} affinities of {Li} and {Na}", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "448--453", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080423", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{McCourt:1987:SCE, author = "Mary McCourt and James W. {McIver Jr.}", title = "On the {SCF} calculation of excited states: {Singlet} states in the two-electron problem", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "454--458", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080424", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Neuberger:1987:NCE, author = "J. W. Neuberger and D. W. Noid", title = "Numerical calculation of eigenvalues for the {Schr{\"o}dinger} equation. {III}", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "459--461", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080425", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mezey:1987:SMC, author = "Paul G. Mezey", title = "The shape of molecular charge distributions: {Group} theory without symmetry", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "462--469", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080426", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rouvray:1987:MCP, author = "Dennis H. Rouvray", title = "The modeling of chemical phenomena using topological indices", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "470--480", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clavero:1987:TSA, author = "Carmen Clavero and Miquel Duran and Agust{\'\i} Lled{\'o}s and Oscar N. Ventura and Juan Bertr{\'a}n", title = "Theoretical study of the addition of hydrogen halides to olefins: a comparison between {(HCl)$_2$} and {(HF)$_2$} additions to ethylene", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "481--488", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080428", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boyd:1987:BCP, author = "Russell J. Boyd and Kenneth E. Edgecombe", title = "Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "489--498", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080429", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ritchie:1987:SMA, author = "James P. Ritchie and Steven M. Bachrach", title = "Some methods and applications of electron density distribution analysis", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "499--509", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080430", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rossler:1987:QCH, author = "O. E. R{\"o}ssler and M. Hoffmann", title = "Quasiperiodization in classical hyperchaos", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "510--515", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080431", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klein:1987:IDF, author = "D. J. Klein and M. Randi{\'c}", title = "Innate degree of freedom of a graph", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "516--521", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080432", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Randic:1987:GG, author = "Milan Randi{\'c} and Wayne L. Woodworth and Alexander F. Kleiner and Haruo Hosoya", title = "Graph generators", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "522--535", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080433", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Millett:1987:SIF, author = "Kenneth C. Millett", title = "Stereotopological indices for a family of chemical graphs", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "536--548", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080434", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Knop:1987:CEG, author = "J. V. Knop and W. R. M{\"u}ller and K. Szymanski and H. W. Kroto and N. Trinajsti{\'c}", title = "Computer enumeration and generation of physical trees", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "549--554", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Naray-Szabo:1987:TQC, author = "G{\'a}bor N{\'a}ray-Szab{\'o} and Gy{\"o}rgy Kramer and P{\'e}ter Nagy and S{\'a}ndor Kugler", title = "Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "555--561", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080436", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Ab, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "562--562", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080437", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "4", pages = "fmi", month = jun, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:01 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Baker:1987:AGO, author = "Jon Baker", title = "An algorithm for geometry optimization without analytical gradients", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "563--574", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sidrak:1987:OCO, author = "Yousry L. Sidrak and A. Aboul-Seoud", title = "An objective computer-oriented method for the calculation of formation constants from the formation function. {A} weighted least-squares curve fitting", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "575--580", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sprague:1987:MCM, author = "Joseph T. Sprague and Julia C. Tai and Young Yuh and Norman L. Allinger", title = "The {MMP2} calculational method", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "581--603", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sanyal:1987:CSS, author = "Nitish K. Sanyal and M. Roychoudhury and Kavita R. Ruhela (Km) and Sugriva Nath Tiwari", title = "Configurational specificity of stacking interactions in {DNA} base pairs: a computational analysis", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "604--617", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cisneros:1987:FVS, author = "Gerardo Cisneros and Carlos F. Bunge and C. C. J. Roothaan", title = "Fast vector-scalar-multiply-and-add subroutines for {VAX} computers", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "618--624", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wako:1987:ARC, author = "Hiroshi Wako and Nobuhiro G{\=o}", title = "Algorithm for rapid calculation of {Hessian} of conformational energy function of proteins by supercomputer", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "625--635", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bauschlicher:1987:SVS, author = "Charles W. {Bauschlicher Jr.} and Harry Partridge", title = "Strategies for vectorizing the sparse matrix vector product on the {CRAY XMP}, {CRAY 2}, and {CYBER 205}", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "636--644", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fujita:1987:SID, author = "T. Fujita", title = "A specific inhibitor design approach by means of molecular dynamics calculation for porcine pancreatic elastase", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "645--650", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hambley:1987:SEM, author = "Trevor W. Hambley", title = "Strain energy minimization study of the mechanism of, and the barrier to, conformational interconversion in five-membered diamine chelate rings", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "651--657", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Laitinen:1987:MVC, author = "Risto S. Laitinen and Bruce Randolph and Tapani A. Pakkanen", title = "Molecular valence calculations on cyclohexasulfur, cycloheptasulfur, and cyclooctasulfur", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "658--662", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Latajka:1987:BSMa, author = "Zdzislaw Latajka and Steve Scheiner", title = "Basis sets for molecular interactions. 1. {Construction} and tests on {(HF)$_2$} and {(H$_2$O)$_2$}", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "663--673", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Latajka:1987:BSMb, author = "Zdzislaw Latajka and Steve Scheiner", title = "Basis sets for molecular interactions. 2. {Application} to {H$_3$NHF}, {H$_3$NHOH}, {H$_2$OHF}, {(NH$_3$)$_2$}, and {H$_3$CHOH$_2$}", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "674--682", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Basilevsky:1987:TAC, author = "M. V. Basilevsky and V. M. Ryaboy", title = "Two approaches to the calculation of molecular resonance states: {Solution} of scattering equations and matrix diagonalization", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "683--699", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hasselbarth:1987:IPI, author = "Werner H{\"a}sselbarth", title = "The inverse problem of isomer enumeration", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "700--717", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Simon:1987:MGT, author = "Jonathan Simon", title = "Molecular graphs as topological objects in space", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "718--726", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Laidlaw:1987:HFI, author = "W. G. Laidlaw and M. B{\'e}nard", title = "{Hartree--Fock} instabilities of sulfur-nitrogen ring systems: {S$_2$N$_2$}", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "727--735", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080517", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kaufman:1987:IMC, author = "Joyce J. Kaufman and P. C. Hariharan and Szczepan Roszak and Marc van Hemert", title = "Ab-initio {MRD--CI} calculations on a {CNO$_2$} decomposition pathway of nitrobenzene", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "736--743", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080518", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Georgian:1987:HDC, author = "T. Georgian and J. M. Halpin and G. L. Findley", title = "{Hamiltonian} dynamics of chemical reactions. {Consecutive} first-order reactions and reactions possessing one autocatalytic intermediate", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "744--751", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "5", pages = "fmi", month = jul, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1987:CDT, author = "Kenny B. Lipkowitz and David A. Demeter and Carol A. Parish and Jo M. Landwer and Thomas Darden", title = "Column design. 3. {Theoretical} studies of a chiral stationary phase used in column chromatography", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "753--760", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Matias:1987:ISL, author = "M. A. Mat{\'\i}as and A. J. C. Varandas", title = "Ab initio study of the {He($^1$S)-Li$_2$(X$^-$, $^1\Sigma$)} interaction by the {SCF} and {MP2} methods", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "761--771", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Back:1987:CFC, author = "D. M. Back and P. L. Polavarapu", title = "{CNDO} force constants for glucose", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "772--777", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pascual-Ahuir:1987:EIS, author = "J. L. Pascual-Ahuir and E. Silla and J. Tomasi and R. Bonaccorsi", title = "Electrostatic interaction of a solute with a continuum. {Improved} description of the cavity and of the surface cavity bound charge distribution.", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "778--787", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Streitwieser:1987:SBS, author = "Andrew {Streitwieser Jr.} and Robert S. McDowell and Rainer Glaser", title = "A study of basis set effects on structures and electronic structures of phosphine oxide and fluorophosphine oxide", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "788--793", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1987:TSA, author = "Ikchoon Lee and Chang Kon Kim and Byung Choon Lee", title = "Theoretical studies on the acid hydrolysis of methyl carbamate", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "794--800", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fujita:1987:MDS, author = "T. Fujita and E. F. {Meyer Jr.}", title = "Molecular dynamics simulation of the 1:1 enzyme-ligand complex between porcine pancreatic elastase and acetyl-alanine-proline-alanine", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "801--809", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1987:BSC, author = "Janet E. {Del Bene}", title = "Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes {AH$_n$ $\cdot$ AH$_{n + 1}^{+1}$: AH$_n$ = NH$_3$, OH$_2$, and FH}", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "810--815", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zuccarello:1987:TVO, author = "Felice Zuccarello and Giuseppe {Del Re}", title = "Towards a valence-orbital\slash bond-orbital description of biochemical {H}-bonds from ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "816--825", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gibson:1987:RAB, author = "K. D. Gibson and H. A. Scheraga", title = "Revised algorithms for the build-up procedure for predicting protein conformations by energy minimization", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "826--834", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Goldblum:1987:IHB, author = "Amiram Goldblum", title = "Improvement of the hydrogen bonding correction to {MNDO} for calculations of biochemical interest", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "835--849", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Liotard:1987:TCI, author = "D. Liotard and M. Roche", title = "Topology of conical intersections and {Jahn--Teller} crossing: {Application} to the standard model for {XY$_4$} molecules in {T$_2$} ground states", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "850--860", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dobbs:1987:MOTa, author = "K. D. Dobbs and W. J. Hehre", title = "Molecular orbital theory of the properties of inorganic and organometallic compounds 5. {Extended} basis sets for first-row transition metals", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "861--879", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See erratum \cite{Dobbs:1988:EMO}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dobbs:1987:MOTb, author = "K. D. Dobbs and W. J. Hehre", title = "Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. {Extended} basis sets for second-row transition metals", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "880--893", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chirlian:1987:ACD, author = "Lisa Emily Chirlian and Michelle Miller Francl", title = "Atomic charges derived from electrostatic potentials: a detailed study", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "894--905", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cioslowski:1987:CEP, author = "J. Cioslowski", title = "Computer enumeration of polyhexes using the compact naming approach", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "906--915", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080617", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Ac, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "916--916", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080618", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Me, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "6", pages = "fmi", month = sep, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jayaram:1987:MCS, author = "B. Jayaram and M. Mezei and D. L. Beveridge", title = "{Monte Carlo} study of the aqueous hydration of dimethylphosphate conformations", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "917--942", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Crippen:1987:VBS, author = "Gordon M. Crippen", title = "{Voronoi} binding site models", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "943--955", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{El-Basil:1987:CPF, author = "Sherif El-Basil", title = "On color polynomials of {Fibonacci} graphs", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "956--959", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bunge:1987:FMM, author = "Carlos F. Bunge and Gerardo Cisneros", title = "Fast matrix multiplication", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "960--964", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "DEC VAX 11/780", onlinedate = "7 Sep 2004", remark = "The authors report that the most efficient matrix multiplication on the DEC VAX 11/780 is via vector-scalar-multiply-and-add (VSMA) operations, rather than by dot products.", } @Article{Senn:1987:NEA, author = "Peter Senn", title = "A note on the efficient and accurate computation of the phase functions $\varphi$ and $\chi$ in semiclassical approximations", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "965--971", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Crippen:1987:DEE, author = "Gordon M. Crippen and P. K. Ponnuswamy", title = "Determination of an empirical energy function for protein conformational analysis by energy embedding", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "972--981", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gropen:1987:GBS, author = "Odd Gropen", title = "{Gaussian} basis sets for the fifth row elements, {Mo-Cd}, and the sixth row elements {W-RN}", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "982--1003", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1987:ASS, author = "Karl Jug and R{\"u}diger Iffert", title = "Application of {SINDO1} to sulphur compounds", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1004--1015", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ponder:1987:ENL, author = "Jay W. Ponder and Frederic M. Richards", title = "An efficient {Newton}-like method for molecular mechanics energy minimization of large molecules", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1016--1024", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schlick:1987:PTN, author = "Tamar Schlick and Michael Overton", title = "A powerful truncated {Newton} method for potential energy minimization", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1025--1039", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1987:ASC, author = "Karl Jug and Joachim Schulz", title = "Application of {SINDO1} to chlorine and sodium compounds", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1040--1050", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Liljefors:1987:PDA, author = "Tommy Liljefors and Julia C. Tai and Shusen Li and Norman L. Allinger", title = "On the out-of-plane deformation of aromatic rings, and its representation by molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1051--1056", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hafelinger:1987:RIS, author = "G{\"u}nter H{\"a}felinger and Claus Regelmann", title = "Refined ab initio 6-{31G} split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1057--1065", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gilbert:1987:BRB, author = "Kevin E. Gilbert", title = "Book Review: {{\booktitle{Scientific and engineering applications with personal computer}}, R. Annino and R. D. Driver. Wiley, New York, 1986, \$45.00, 577 pp.}", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "1066--1067", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080715", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Mf, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "7", pages = "fmi", month = oct, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sanathanan:1987:SDR, author = "Lilly Sanathanan and Elizabeth Danaher and Ki-Hwan Kim and Yvonne Martin", title = "Systematic drug receptor mapping: a new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1075--1083", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See correction \cite{Anonymous:1988:CSD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lewis:1987:MOC, author = "David F. V. Lewis", title = "Molecular orbital calculations on solvents and other small molecules: {Correlation} between electronic and molecular properties $\nu$, $\alpha$ {MOL}, $\pi^*$, and $\beta$", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1084--1089", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Koehler:1987:CEE, author = "J. E. H. Koehler and W. Saenger and B. Lesyng", title = "Cooperative effects in extended hydrogen bonded systems involving {O\bond{}H} groups. {Ab} initio studies of the cyclic {S$_4$} water tetramer", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1090--1098", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dillen:1987:UCM, author = "Jan L. M. Dillen", title = "On the use of constraints in molecular mechanics. {II}. {The} {Lagrange} multiplier method and non-full-matrix {Newton--Raphson} minimization", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1099--1103", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gilliom:1987:MMS, author = "Richard D. Gilliom and Gerald L. Stoner", title = "Molecular mechanics study of myelin basic protein", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1104--1108", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Spitznagel:1987:EPD, author = "G{\"u}nther W. Spitznagel and Timothy Clark and Paul von Ragu{\'e} Schleyer and Warren J. Hehre", title = "An evaluation of the performance of diffuse function-augmented basis sets for second row elements, {Na-Cl}", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1109--1116", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Stewart:1987:SEC, author = "James J. P. Stewart and Larry P. Davis and Larry W. Burggraf", title = "Semi-empirical calculations of molecular trajectories: {Method} and applications to some simple molecular systems", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1117--1123", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wiberg:1987:NIA, author = "Kenneth B. Wiberg and Mark A. Murcko", title = "Nonbonded interactions. 1. {Anisotropic} hydrogen-hydrogen interactions", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1124--1130", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ibrahim:1987:CEH, author = "Mustafa R. Ibrahim and Zacharia A. Fataftah and Paul von Ragu{\'e} Schleyer and Peter D. Stout", title = "Calculation of enthalpies of hydrogenation of hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1131--1138", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pettersson:1987:BBP, author = "Ingrid Pettersson and Tommy Liljefors", title = "Benzene-benzene (phenyl-phenyl) interactions in {MM2\slash MMP2} molecular mechanics calculations", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1139--1145", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1987:BAR, author = "Norman L. Allinger and Jenn-Huei Lii", title = "Benzene, aromatic rings, {van der Waals} molecules, and crystals of aromatic molecules in molecular mechanics {(MM3)}", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1146--1153", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jenneskens:1987:MCM, author = "Leonardus W. Jenneskens and Franciscus J. J. de Kanter and Willem H. de Wolf and Friedrich Bickelhaupt", title = "{MNDO} calculations on [$n$]metacyclophanes", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1154--1169", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Glidewell:1987:IRS, author = "Christopher Glidewell and Derek Higgins and Colin Thomson", title = "An investigation of the relative stabilities of the isomers of {CF$_2$N$_2$}: {Comparison} of ab initio and {MNDO} calculations", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1170--1178", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080814", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kozmutza:1987:IPT, author = "C. Kozmutza", title = "Ab initio program for treatment of related molecules. {II}. {Integral} transformation in extended systems", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1179--1190", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080815", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Largo-Cabrerizo:1987:HCM, author = "A. Largo-Cabrerizo and E. Clementi", title = "The {Hylleraas--CI} method in molecular calculations: {Two}-electron integrals", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1191--1198", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080816", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schlick:1987:ASE, author = "Tamar Schlick and Charles Peskin and Suse Broyde and Michael Overton", title = "An analysis of the structural and energetic properties of deoxyribose by potential energy methods", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1199--1224", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1987:FFA, author = "Norman L. Allinger and Ahammadunny Pathiaseril", title = "A force field for allenes and for nonlinear acetylenes within the {MM2} approximation", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1225--1231", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Ad, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "1232--1232", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080819", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1987:Mg, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "8", number = "8", pages = "fmi", month = dec, year = "1987", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540080801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Margheritis:1988:AWI, author = "C. Margheritis and G. Corongiu", title = "Acetylcholine in water: {Ab}-initio potential and {Monte Carlo} simulation", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "1--10", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Onuchic:1988:DWG, author = "J. N. Onuchic and G. Corongiu", title = "Determination of the water geometry in violuric acid monohydrate with a {Monte Carlo} simulation", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "11--17", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Meyer:1988:MMM, author = "A. Y. Meyer", title = "Molecular mechanics and molecular shape. {V}. on the computation of the bare surface area of molecules", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "18--24", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Grigoras:1988:MMP, author = "Stelian Grigoras and Thomas H. Lane", title = "Molecular mechanics parameters for organosilicon compounds calculated from ab initio computations", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "25--39", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See correction \cite{Grigoras:1989:CMM}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1988:ASP, author = "Karl Jug and Joachim Schulz", title = "Application of {SINDO1} to phosphorus compounds", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "40--50", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1988:ASS, author = "Karl Jug and R{\"u}diger Iffert", title = "Application of {SINDO1} to silicon, aluminum, and magnesium compounds", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "51--62", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1988:EMP, author = "Kenny B. Lipkowitz and David A. Demeter and Jo. M. Landwer and Carol A. Parish and Thomas Darden", title = "Explorations on the multidimensional potential energy surface of a chiral stationary phase", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "63--66", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Venanzi:1988:CSB, author = "Thomas J. Venanzi and Carol A. Venanzi", title = "A conformational study of a biologically active conjugated syn-oxime", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "67--74", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hurley:1988:CFF, author = "A. C. Hurley", title = "The computation of floating functions and their use in force constant calculations", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "75--79", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ghose:1988:APP, author = "Arup K. Ghose and Avis Pritchett and Gordon M. Crippen", title = "Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships {III}: {Modeling} hydrophobic interactions", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "80--90", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dosen-Micovic:1988:LE, author = "Lj. Do{\v{s}}en-Mi{\'c}ovi{\'c} and B. Blaive", title = "Letter to the editor", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "91--91", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Ma, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "1", pages = "fmi", month = jan, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hsieh:1988:IVT, author = "Hsiuchin C. Hsieh and Walter C. Ermler", title = "Ab initio vibrational transition dipole moments and intensities of formaldehyde", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "95--106", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mitin:1988:DLS, author = "A. V. Mitin", title = "The dynamic ``level shift'' method for improving the convergence of the {SCF} procedure", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "107--110", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Damewood:1988:MMS, author = "James R. {Damewood Jr.} and Wayne P. Anderson and Joseph J. Urban", title = "A molecular mechanics study of neutral molecule complexation with crown ethers", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "111--124", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kim:1988:IWS, author = "Seungmoak Kim and Chang No Yoon and Mu Shik Jhon", title = "Intermediate water structures in solution of {N$^\alpha$}-acetyl-{N}-methylphenylalaninamide", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "125--132", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Scarsdale:1988:MMN, author = "J. N. Scarsdale and P. Ram and J. H. Prestegard and R. K. Yu", title = "A molecular mechanics-{NMR} pseudoenergy approach to the solution conformation of glycolipids", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "133--147", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hurst:1988:IDC, author = "G. J. B. Hurst and M. Dupuis", title = "Integral data compression for {FPS} 64-bit processors: Improved {I/O} and reduced storage", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "148--157", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Watts:1988:PCM, author = "John D. Watts and Michel Dupuis", title = "Parallel computation of the {M{\o}ller--Plesset} second-order contribution to the electronic correlation energy", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "158--170", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zauhar:1988:RCM, author = "R. J. Zauhar and R. S. Morgan", title = "The rigorous computation of the molecular electric potential", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "171--187", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Aa, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "188--188", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "2", pages = "fmi", month = mar, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Diez:1988:ESC, author = "Ernesto Diez and Jes{\'u}s Palma and Jes{\'u}s San-Fabi{\'a}n and Joaquin Guilleme and Angel L. Esteban and Maria P. Galache", title = "Effect of the substituents on the conformational behavior of five-membered rings: {Application} to the cis- and trans-2,5-dimethoxytetrahydrofuran", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "189--199", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hermansson:1988:VSM, author = "Kersti Hermansson and George C. Lie and Enrico Clementi", title = "On velocity scaling in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "200--203", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1988:CGC, author = "K. Balasubramanian", title = "Computer generation of characteristic polynomials of edge-weighted graphs, heterographs, and directed graphs", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "204--211", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Higgins:1988:TSR, author = "Derek Higgins and Colin Thomson", title = "A theoretical study of the rotational isomers of nitrosomethanol by semiempirical {(AM1)} and ab initio methods", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "212--221", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sato:1988:AFE, author = "Nobuyuki Sato and Suehiro Iwata", title = "Application of finite-element method to the two-dimensional {Schr{\"o}dinger} equation", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "222--231", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Klopman:1988:NAU, author = "Gilles Klopman and Chandan Raychaudhury", title = "A novel approach to the use of graph theory in structure--activity relationship studies. {Application} to the qualitative evaluation of mutagenicity in a series of nonfused ring aromatic compounds", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "232--243", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Abraham:1988:CCMa, author = "Raymond J. Abraham and Guy H. Grant", title = "Charge calculations in molecular mechanics. {V}. {Silicon} compounds and $\pi$ bonding", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "244--256", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Masamura:1988:EAS, author = "M. Masamura", title = "An efficient algorithm for solving eigenvalue problems of the type {$HC = SCe$} or {$FC = SCe$}", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "257--268", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Vedani:1988:YIM, author = "Angelo Vedani", title = "{YETI}: an interactive molecular mechanics program for small-molecule protein complexes", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "269--280", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "3", pages = "fmi", month = apr, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schmitz:1988:SHH, author = "Lawrence R. Schmitz and Norman L. Allinger and Kenneth M. Flurchick", title = "The stepwise heats of hydrogenation of barrelene, an ab initio study", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "281--287", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Abraham:1988:CCMb, author = "Raymond J. Abraham and Paul E. Smith", title = "Charge calculations in molecular mechanics {IV}: a general method for conjugated systems", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "288--297", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Pelissier:1988:OCE, author = "M. Pelissier and N. Komiha and J. P. Daudey", title = "One-center expansion for pseudopotential matrix elements", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "298--302", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Stankevitch:1988:CMA, author = "M. I. Stankevitch and S. S. Tratch and N. S. Zefirov", title = "Combinatorial models and algorithms in chemistry. {Search} for isomorphisms and automorphisms of molecular graphs", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "303--314", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Grunewald:1988:CPA, author = "Gary L. Grunewald and Mary W. Creese and H. J. R. Weintraub", title = "Conformational preferences in alkylbenzenes and aryl-alkylamines: a comparative study using {CAMSEQ}, {MM2} and molecular dynamics methods", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "315--326", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gilson:1988:CEP, author = "Michael K. Gilson and Kim A. Sharp and Barry H. Honig", title = "Calculating the electrostatic potential of molecules in solution: {Method} and error assessment", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "327--335", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Trindle:1988:QMP, author = "Carl Trindle", title = "Quantum mechanics of pseudorotation in ring systems: an application of the {MuMATH} symbolic algebra system", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "336--342", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipton:1988:MMP, author = "Mark Lipton and W. Clark Still", title = "The multiple minimum problem in molecular modeling. {Tree} searching internal coordinate conformational space", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "343--355", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Laube:1988:CBS, author = "Thomas Laube", title = "Construction of the best set of four orthonormal $2 s$--$2 p$ hybrid orbitals by least-squares methods", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "356--361", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Aida:1988:CWC, author = "Misako Aida", title = "Characteristics of the {Watson-Crick} type hydrogen-bonded {DNA} base pairs: an ab initio molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "362--368", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Fabian:1988:ACR, author = "Walter M. F. Fabian", title = "{AM1} calculations of rotation around essential single bonds and preferred conformations in conjugated molecules", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "369--377", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rasmussen:1988:ACC, author = "Edie M. Rasmussen and Geoffrey M. Downs and Peter Willett", title = "Automatic classification of chemical structure databases using a highly parallel array processor", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "378--386", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boyd:1988:NST, author = "Donald B. Boyd and David W. Smith and James J. P. Stewart and Erich Wimmer", title = "Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: {AM1}, {MNDO}, and {MINDO/3}", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "387--398", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mullay:1988:MCA, author = "John Mullay", title = "A method for calculating atomic charges in large molecules", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "399--405", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Balasubramanian:1988:CGS, author = "K. Balasubramanian and Xiaoyu Liu", title = "Computer generation of spectra of graphs: {Applications} to {C$_{60}$} clusters and other systems", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "406--415", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chesnut:1988:MMC, author = "D. B. Chesnut and C. Zhang", title = "Modified {MINDO/3} {$^{13}$C} chemical shift calculations for simple hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "416--423", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hammarstrom:1988:EIM, author = "Lars-Gunnar Hammarstr{\"o}m and Tommy Liljefors and Johann Gasteiger", title = "Electrostatic interactions in molecular mechanics {(MM2)} calculations via {PEOE} partial charges {I}. {Haloalkanes}", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "424--440", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Ab, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "441--441", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:CSD, author = "Anonymous", title = "Correction: {Systematic Drug Receptor Mapping: A New Approach to the Analysis of Conformational Energy Calculations of Flexible Molecules with Application to Dopaminergic and Adrenergic Agonists Lilly Sanathanan, Elizabeth Danuher, Ki-Hwan Kim, and Yvonne Martin, J. Comput. Chem., {\bf8}, 1075 (1987)}", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "441--441", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See \cite{Sanathanan:1987:SDR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", remark = "Report of errors in one figure.", } @Article{Anonymous:1988:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "4", pages = "fmi", month = jun, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Panchenko:1988:IVA, author = "Yurii N. Panchenko and Sergei V. Krasnoshchiokov and Charles W. Bock", title = "Ab initio vibrational analysis of three rotamers of 2-propen-1-imine, {H$_2$C\doublebond{}CH\bond{}HC\doublebond{}N\bond{}H}, and methanimine, {H$_2$C\doublebond{}N\bond{}H}", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "443--454", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Matyska:1988:FAR, author = "Lud{\u{e}}k Matyska", title = "Fast algorithm for ring perception", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "455--459", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schmitz:1988:RAC, author = "Lawrence R. Schmitz and Norman L. Allinger and Salvatore {Profeta Jr.}", title = "Rotation around the {C1 C2} bond of propylamine, an ab initio study", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "460--464", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Baker:1988:ALB, author = "J. Baker and P. M. W. Gill", title = "An algorithm for the location of branching points on reaction paths", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "465--475", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dykstra:1988:ECE, author = "Clifford E. Dykstra", title = "Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "476--487", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wiberg:1988:BRA, author = "Kenneth B. Wiberg and Mark A. Murcko", title = "Barriers to rotation adjacent to double bonds. 4. {Effect} of basis set on structures, and of electron correlation on relative energies", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "488--494", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Michalska:1988:BSE, author = "D. Michalska and L. J. Schaad and P. {\v{C}}arsky and B. Andes {Hess Jr.} and C. S. Ewig", title = "Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "495--504", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Linse:1988:GAC, author = "Per Linse", title = "General algorithm for calculating vibrational--librational states of a rigid molecule in an external potential. {Application} to benzene--water complexes", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "505--517", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Barone:1988:IPS, author = "Vincenzo Barone and Camilla Minichino and Francesco Lelj and Nino Russo", title = "Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. {Many}-body contributions to the energy barriers of {NaBH$_4$}, {AlH$_2$BH$_4$}, and {GaH$_2$BH$_4$}", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "518--521", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tonge:1988:DMS, author = "Alan P. Tonge and Peter Murray-rust and William A. Gibbons and Lesley K. McLachlan", title = "Determination of the major solution conformation of tyrocidine {A}, using molecular mechanics energy minimization and {NMR}-derived distance and torsion angle constraints", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "522--538", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Glauser:1988:EDA, author = "William A. Glauser and Douglas J. Raber and Brian Stevens", title = "Electron donor-acceptor complexes: {Evaluation} of {MNDO} as a computational tool to probe intermolecular interactions", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "539--553", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Arteca:1988:SCS, author = "Gustavo A. Arteca and Paul G. Mezey", title = "Shape characterization of some molecular model surfaces", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "554--563", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sax:1988:MSC, author = "Alexander F. Sax and Josef Kalcher and Rudolf Janoschek", title = "{MC--SCF} and {CI} calculations on four isomers of {Si$_6$H$_6$}", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "564--577", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Froelich:1988:SOT, author = "P. Froelich and F. T. Chan", title = "On the second-order terms of perturbation theory", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "578--580", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lindblad:1988:SMZ, author = "Marina Lindblad and Tapani A. Pakkanen", title = "Surface model for {ZnS} thin films: {ZnS} clusters and chemisorption of {ZnCl$_2$} on {ZnS} surface", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "581--590", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Me, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "5", pages = "fmi", month = jul, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Allinger:1988:HBM, author = "Norman L. Allinger and Randall A. Kok and Mita R. Imam", title = "Hydrogen bonding in {MM2}", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "591--595", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Liu:1988:FDA, author = "Zong Jie Liu and Roland {Van Rapenbusch}", title = "A fast, direct algorithm for the least-squares fitting of two sets of atomic coordinates of macromolecular structures", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "596--599", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Wright:1988:ISG, author = "Gregory M. Wright and Richard J. Simmonds and David E. Parry", title = "Ab initio studies of the ground-state potential energy surface of formamide", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "600--603", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jaffe:1988:TSM, author = "H. H. Jaff{\'e}", title = "Treatment of symmetry in {MO} calculations. {II}. {Numerical} projection operators for molecular orbitals", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "604--607", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Arteca:1988:SGS, author = "Gustavo A. Arteca and Victoria B. Jammal and Paul G. Mezey and Paul G. Mezey", title = "Shape group studies of molecular similarity and regioselectivity in chemical reactions", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "608--619", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{VanAlsenoy:1988:ICL, author = "C. {Van Alsenoy}", title = "Ab initio calculations on large molecules: the multiplicative integral approximation", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "620--626", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Yamamoto:1988:DPM, author = "Shigeyoshi Yamamoto and Umpei Nagashima and Tomoo Aoyama and Hiroshi Kashiwagi", title = "Development of a program for {MCSCF} calculations with large basis sets", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "627--635", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Okuyama:1988:CAS, author = "Tohru Okuyama and Yoshikatsu Miyashita and Shigehiko Kanaya and Hiroyuki Katsumi and Shin-Ichi Sasaki and Milan Randi{\'c}", title = "Computer assisted structure--taste studies on sulfamates by pattern recognition method using graph theoretical invariants", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "636--646", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dagher:1988:VEA, author = "Mounzer Dagher and Hafez Kobeissi", title = "Vibrational eigenvalues for all levels for the {Lennard-Jones} potential", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "647--649", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Watowich:1988:SRC, author = "Stanley J. Watowich and Eric S. Meyer and Ray Hagstrom and Robert Josephs", title = "A stable, rapidly converging conjugate gradient method for energy minimization", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "650--661", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Brugge:1988:TAP, author = "John A. Brugge and Bruce G. Buchanan and Oleg Jardetzky", title = "Toward automating the process of determining polypeptide secondary structure from {$^1$H NMR} data", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "662--673", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kreye:1988:ASS, author = "W. C. Kreye and Prem Batra and Gordon Skinner", title = "Analytic solutions to sets of first-order rate equations with up to six rate constants using a symbolic computer language {SMP} and application to biochemical kinetics", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "674--683", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Holder:1988:CED, author = "Andrew J. Holder and David L. Wertz", title = "Conformational energetics of 1,3-dichloropropane as predicted by several calculations methods", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "684--688", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lugosi:1988:SWP, author = "Erzsebet Lugosi and Arthur T. Winfree", title = "Simulation of wave-propagation in three dimensions using {Fortran} on the {CYBER 205}", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "689--701", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Higgins:1988:CSM, author = "Derek Higgins and Colin Thomson and Walter Thiel", title = "Comparison of semiempirical {MO} methods for open-shell systems", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "702--707", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Mf, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "6", pages = "fmi", month = sep, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Abraham:1988:MMS, author = "Raymond J. Abraham and G. H. Grant", title = "A molecular mechanics study of the {Si O} bond and alkyl-silanes", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "709--718", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Miyoshi:1988:AMP, author = "Eisaku Miyoshi and Yoshiko Sakai", title = "Applications of the model potential method to transition metal compounds", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "719--727", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Arteca:1988:VHP, author = "Gustavo A. Arteca and Paul G. Mezey", title = "Validity of the {Hammond} postulate and constraints on general one-dimensional reaction barriers", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "728--744", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Williams:1988:RME, author = "Donald E. Williams", title = "Representation of the molecular electrostatic potential by atomic multipole and bond dipole models", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "745--763", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Mullay:1988:SMC, author = "John Mullay", title = "A simple method for calculating reliable atomic charges in large molecules", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "764--770", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{King:1988:COT, author = "Harry F. King and Thomas R. Furlani", title = "Computation of one and two electron spin-orbit integrals", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "771--778", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bonaccorsi:1988:ICR, author = "Rosanna Bonaccorsi and Jocopo Tomasi and Christopher A. Reynolds and C. Thomson", title = "Ab initio calculations relevant to the mechanism of chemical carcinogenesis by {$N$}-nitrosamines. {VIII}. {Effects} of hydration on various reactions involved in the formation and metabolism of {$N$}-nitrosamines", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "779--783", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sanz:1988:TCP, author = "Javier Fern{\'a}ndez Sanz and Julio Anguiano and Jaume Vilarrasa", title = "Theoretical calculations of proton affinities of azines. {Prediction} of the relative basicities and preferred protonation sites", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "784--789", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rico:1988:COE, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G. Ram{\'\i}rez", title = "Calculation of the one-electron two-center integrals with {STOS} using recurrence-based algorithms", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "790--797", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jurs:1988:BRB, author = "Peter C. Jurs", title = "Book Review: {{\booktitle{Similarity and clustering in chemical information systems}}, by Peter Willett, Research Studies Press, Letchworth, Hertfordshire, England, 230 + xii pp, \$54.95, (1987)}", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "798--798", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kroutil:1988:BRB, author = "Robert T. Kroutil", title = "Book Review: {{\booktitle{Chemometrics}}, by M. A. Sharaf, D. L. Illman, and B. R. Kowalski, Wiley, New York, 1986, 332 pp. \$49.95}", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "799--800", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dobbs:1988:EMO, author = "K. D. Dobbs and W. J. Hehre", title = "Erratum: {Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals}", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "801--801", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See \cite{Dobbs:1987:MOTa}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Mg, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "7", pages = "fmi", month = oct, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1988:SPS, author = "Karl Jug and Hans-Peter Schluff and Hans Kupka and R{\"u}diger Iffert", title = "Structure and properties of small silicon and aluminum clusters", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "803--809", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kliesch:1988:CSP, author = "Wolfgang Kliesch and Klaus Schenk and Dietmar Heidrich and Holger Dachsel", title = "On the computation of stationary points on potential energy hypersurfaces", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "810--818", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gonzalez-Lafont:1988:HFM, author = "A. Gonz{\'a}lez-Lafont and J. M. Lluch and A. Oliva and J. Bertr{\'a}n", title = "Hydration of {Fe$^+$}: a {Monte Carlo} simulation of water clusters and of a dilute aqueous solution", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "819--826", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kimura:1988:AHO, author = "Toshiyasu Kimura and Nobuyuki Sato and Suehiro Iwata", title = "Application of the higher order finite-element method to one-dimensional {Schr{\"o}dinger} equation", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "827--835", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rubio:1988:DIM, author = "J. Rubio and J. M. Ricart and F. Illas", title = "Doublet instability and the molecular structure of {AlO$_2$}", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "836--843", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kobeissi:1988:TDE, author = "Hafez Kobeissi and Majida Kobeissi and Ali {El Hajj}", title = "On testing difference equations for the diatomic eigenvalue problem", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "844--850", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Carballeira:1988:MMP, author = "Luis Carballeira and Ricardo A. Mosquera and Miguel A. R{\'\i}os", title = "Molecular mechanics of peroxides. {I}. {Parametrization} and conformational analysis of linear compounds", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "851--860", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schlick:1988:MSG, author = "Tamar Schlick", title = "A modular strategy for generating starting conformations and data structures of polynucleotide helices for potential energy calculations", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "861--889", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kao:1988:MMR, author = "S. C. Kao and T. J. Tseng", title = "The {MT-MSX$\alpha$(R)} method: {Applications} to {Li$_2$}, {F$_2$}, and {N$_2$} molecules", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "890--892", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Houser:1988:NTR, author = "John J. Houser and Gilles Klopman", title = "A new tool for the rapid estimation of charge distribution", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "893--904", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kao:1988:TSC, author = "J. Kao", title = "Theoretical studies of conjugated systems containing {C C} and {C N} fragments and their alkyl and amino derivatives", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "905--923", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gordon:1988:NRV, author = "R. L. Gordon", title = "Note on the role of vibrational modes in molecular electronic transitions", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "924--929", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1988:Mh, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "9", number = "8", pages = "fmi", month = dec, year = "1988", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540090801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% -*-BibTeX-*- @Article{Liu:1989:CGE, author = "Xiaoyu Liu and K. Balasubramanian", title = "Computer generation of edge groups and edge colorings of graphs", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "1--13", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gimarc:1989:ISM, author = "Benjamin M. Gimarc and Baiching Dai and Jane J. Ott", title = "Ab initio {SCF MO} results for the carborane isomers {3,5-C$_2$B$_6$H$_8$}, 1, {7-C$_2$B$_7$H$_9$}, and {1,2-C$_2$B$_7$H$_9$}", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "14--16", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chung-Phillips:1989:DAO, author = "Alice Chung-Phillips", title = "Deorthogonalization of atomic originals in the {CNDO} approach", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "17--34", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Williams:1989:GTR, author = "Martin L. Williams and Jill E. Gready", title = "Guanidinium-Type resonance stabilization and its biological implications. {I}. the guanidine and extended-guanidine series", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "35--54", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lopez:1989:SPP, author = "Jesus P. Lopez", title = "Stationary points on the potential energy surface of {O$_2^-$HF} and {O$_2^-$H$_2$O}", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "55--62", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Miller:1989:FSD, author = "Kenneth J. Miller and Robert J. Hinde and Janet Anderson", title = "First and second derivative matrix elements for the stretching, bending, and torsional energy", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "63--76", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ehrenson:1989:CRD, author = "S. Ehrenson", title = "Continuum radial dielectric functions for ion and dipole solution systems", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "77--93", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sotomatsu:1989:CAS, author = "Tomoko Sotomatsu and Yoshiyuki Murata and Toshio Fujita", title = "Correlation analysis of substituent effects on the acidity of benzoic acids by the {AM1} method", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "94--98", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Profeta:1989:SAM, author = "Salvatore {Profeta Jr.} and Rayomand J. Unwalla and Frank K. Cartledge", title = "Simple alkyldisilanes: {MM2} and ab initio studies of their structures and barriers to rotation", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "99--103", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Haser:1989:IDS, author = "Marco H{\"a}ser and Reinhart Ahlrichs", title = "Improvements on the direct {SCF} method", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "104--111", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lee:1989:BSS, author = "Yoon Sup Lee and Kyoung Koo Baeck and A. D. McLean", title = "Basis set selections for relativistic self-consistent field calculations", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "112--117", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Glaser:1989:DIA, author = "Rainer Glaser", title = "The density integration approach to populations. {A} critical comparison of projection populations to populations defined by the theory of atoms in molecules", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "118--135", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Grigoras:1989:CMM, author = "Stelian Grigoras and Thomas H. Lane", title = "Correction. {Molecular mechanics parameters for organosilicon compounds calculated from ab initio computations}", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "136--136", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", note = "See \cite{Grigoras:1988:MMP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:MA, author = "Anonymous", title = "Meeting announcement", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "137--137", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:FYQ, author = "Anonymous", title = "Forty years of quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "138--138", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Mb, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "1", pages = "fmi", month = jan, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lewis:1989:CMP, author = "David F. V. Lewis", title = "The calculation of molar polarizabilities by the {CNDO/2} method: {Correlation} with the hydrophobic parameter, {$\log P$}", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "145--151", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Martin:1989:CBPa, author = "J. M. L. Martin and J. P. Fran{\c{c}}ois and R. Gijbels", title = "Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of {AH$_n$} molecules {(A = Li to F)}", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "152--162", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Choi:1989:ASP, author = "Jae Young Choi and Ernest R. Davidson and Ikchoon Lee", title = "{AM1} studies on the potential energy surface for the proton transfer in protonated water clusters, {H$^+$ (H$_2$O)$_n$}", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "163--175", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Garmer:1989:ETS, author = "David R. Garmer", title = "Extrapolation of the time-step bias in diffusion quantum {Monte Carlo} by a differential sampling technique", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "176--185", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jordan:1989:GTR, author = "Meredith J. Jordan and Jill E. Gready", title = "Guanidinium-Type resonance stabilization and its biological implications. 2. {The} doubly-extended-guanidine series", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "186--202", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Saunders:1989:SSC, author = "Martin Saunders", title = "Stochastic search for the conformations of bicyclic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "203--208", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Stewart:1989:OPSa, author = "James J. P. Stewart", title = "Optimization of parameters for semiempirical methods {I}. {Method}", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "209--220", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Stewart:1989:OPSb, author = "James J. P. Stewart", title = "Optimization of parameters for semiempirical methods {II}. {Applications}", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "221--264", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Aped:1989:PAE, author = "Pinchas Aped and Leah Schleifer and Benzion Fuchs and Saul Wolfe", title = "Probing the anomeric effect. {The} diaminomethylene group: Calculations of {N\bond{}C\bond{}N}-containing molecular systems", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "265--283", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Mc, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "2", pages = "fmi", month = mar, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kikuchi:1989:SGA, author = "Takeshi Kikuchi and George N{\'e}methy and Harold A. Scheraga", title = "Spatial geometric arrangements of disulfide-crosslinked loops in nonplanar proteins", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "287--294", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Redondo:1989:MSU, author = "P. Redondo and J. R. Flores and J. Largo-Cabrerizo", title = "Multiple solutions of unrestricted {Hartree--Fock} equations: the {SNH$^+$} radical as an example", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "295--301", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{VanAlsenoy:1989:GOG, author = "C. {Van Alsenoy} and A. T. H. Lenstra and H. J. Geise", title = "The gradient-optimized geometry of haloperidol at the 4-{21G} level", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "302--308", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sax:1989:MSC, author = "Alexander F. Sax and Josef Kalcher", title = "{MC--SCF} and {CI} calculations on the {Si$_4$H$_4$} system", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "309--328", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hafelinger:1989:BSD, author = "G{\"u}nter H{\"a}felinger and Claus Ulrich Regelmann and Tadeusz Marek Krygowski and Krzysztof Wozniak", title = "Basis set dependence, precision, and accuracy of full ab initio gradient optimizations of molecular structures of nonstrained hydrocarbons. {I}. {CC} bond lengths", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "329--343", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lindh:1989:SAM, author = "Roland Lindh and Per-{\AA}rke Malmquist", title = "A submatrix algorithm for the matrix-vector multiplication of very large matrices", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "344--345", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Martin:1989:ISP, author = "J. M. L. Martin and J. P. Fran{\c{c}}ois and R. Gijbels", title = "Ab initio study of the proton affinity of a number of ortho-substituted pyridines", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "346--357", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kobeissi:1989:CME, author = "H. Kobeissi and M. Dagher and A. El-Hajj and M. Kobeissi", title = "On the computation of matrix elements between numerical wave functions: the canonical functions method", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "358--366", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boyd:1989:EEC, author = "Russell J. Boyd and Liang-Chen Wang", title = "The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "367--375", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Higo:1989:ARC, author = "Jun'Ichi Higo and Nobuhiro G{\=o}", title = "Algorithm for rapid calculation of excluded volume of large molecules", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "376--379", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Takeuchi:1989:PPS, author = "Kei Takeuchi and Chiaki Kuroda and Masaru Ishida", title = "{Prolog} program for subgraph enumeration and calculation of molecular connectivity indexes", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "380--385", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Davis:1989:SFD, author = "M. E. Davis and J. A. McCammon", title = "Solving the finite difference linearized {Poisson--Boltzmann} equation: a comparison of relaxation and conjugate gradient methods", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "386--391", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bachrach:1989:TED, author = "Steven M. Bachrach", title = "Topological electron density analysis of phosphines, phosphaalkenes and phosphaalkynes", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "392--406", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Olefirowicz:1989:CAM, author = "Edward M. Olefirowicz and Ernest L. Eliel", title = "Conformational analysis. 48. {A} molecular mechanics {(MMP2)} approach to the conformational analysis of methyl-, dimethyl- and trimethylisochromanes", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "407--412", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Braga:1989:RCM, author = "J. P. Braga", title = "The rate of convergence of the {$S$} matrix for the renormalized {Numerov} and log-derivative methods", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "413--416", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Liu:1989:CGC, author = "Xiaoyu Liu and K. Balasubramanian", title = "Computer generation of the character tables of the symmetric groups {(S$_n$)}", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "417--425", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Catalan:1989:TTM, author = "Javier Catal{\'a}n and Marta S{\'a}nchez-Cabezudo and Jos{\'e} Luis G. {De Paz} and Jos{\'e} Elguero and Robert W. Taft and Frederick Anvia", title = "The tautomerism of 1,2,3-triazole, 3(5)-methylpyrazole and their cations", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "426--433", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Aa, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "434--434", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Md, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "3", pages = "fmi", month = apr, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Kaufmann:1989:DLH, author = "Elmar Kaufmann and Paul von Ragu{\'e} Schleyer", title = "Degenerate lithium-hydrogen exchange reactions: {Ab} initio models for metallation mechanisms involving {H$_2$}, {CH$_4$}, {NH$_3$}, {H$_2$O}, and {HF}", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "437--448", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Voets:1989:TSP, author = "R. Voets and J.-P. Fran{\c{c}}ois and J. M. L. Martin and J. Mullens and J. Yperman and L. C. {Van Poucke}", title = "Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of {MINDO/3}, {MNDO}, and {AM1}", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "449--467", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Alcami:1989:NIB, author = "M. Alcam{\'\i} and J. L. G. {De Paz} and M. Y{\'a}{\~n}ez", title = "Nitrogen inversion barriers in three-membered rings. {An} ab initio molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "468--478", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bellido:1989:ACM, author = "M. N. Bellido and J. A. C. Rullmann", title = "Atomic charge models for polypeptides derived from ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "479--487", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chen:1989:MCS, author = "R. S. Chen", title = "{Monte Carlo} simulations for the study of hemoglobin-fragment conformations", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "488--494", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Faegri:1989:BSQ, author = "Knut {Faegri Jr.} and Gil Biran", title = "Basis set quality versus size {II}. {Approximate GTO} wave functions for second row transition metal atoms", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "495--502", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lii:1989:MMM, author = "Jenn-Huei Lii and Steven Gallion and Charles Bender and H{\aa}kan Wikstr{\"o}m and Norman L. Allinger and Kenneth M. Flurchick and M. M. Teeter", title = "Molecular mechanics {(MM2)} calculations on peptides and on the protein {Crambin} using the {CYBER 205}", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "503--513", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Bachrach:1989:AVP, author = "Steven M. Bachrach and Andrew Streitwieser", title = "Application of various population methods to some oxygenated compounds", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "514--519", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Farcasiu:1989:CNF, author = "Dan F{\u{a}}rca{\c{s}}iu and Patrick Walter and Kelly Sheils", title = "Calculation of number and free energy of the conformers of linear alkanes with medium and long chains. {Implications} for catalysis", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "520--528", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Darden:1989:MFS, author = "Tom Darden", title = "A method for fitting a smooth ribbon to curved {DNA}", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "529--551", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Price:1989:IDM, author = "S. L. Price and R. J. Harrison and M. F. Guest", title = "An ab initio distributed multipole study of the electrostatic potential around an undecapeptide cyclosporin derivative and a comparison with point charge electrostatic models", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "552--567", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ford:1989:MMO, author = "George P. Ford and Christopher T. Smith", title = "An {MNDO} molecular orbital study of the reactions of protonated oxirane derivatives {(XCHCH$_2$OH$^+$, X = CN, Cl, CH$_3$, Ph)} with simple nucleophiles. {Implications} for regioselectivity in the reactions of electrophiles with nucleic acid bases", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "568--592", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Me, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "4", pages = "fmi", month = jun, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1989:TSMa, author = "Kenny B. Lipkowitz and Richard Zegarra", title = "Theoretical studies in molecular recognition: {Rebek}'s cleft", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "595--602", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{DelBene:1989:IMO, author = "Janet E. {Del Bene}", title = "An ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of {NH$_3$} with the hydrides {AH$_n$ (A = N, O, F, P, S, and Cl)}", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "603--615", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Floris:1989:EDC, author = "F. Floris and J. Tomasi", title = "Evaluation of the dispersion contribution to the solvation energy. {A} simple computational model in the continuum approximation", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "616--627", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Karfunkel:1989:ARC, author = "Heinrich R. Karfunkel and Veronique Eyraud", title = "An algorithm for the representation and computation of supermolecular surfaces and volumes", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "628--634", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Tai:1989:MMM, author = "Julia C. Tai and Jenn-Huei Lii and Norman L. Allinger", title = "A molecular mechanics {(MM2)} study of {Furan}, {Thiophene}, and related compounds", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "635--647", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chesnut:1989:LDB, author = "D. B. Chesnut and K. D. Moore", title = "Locally dense basis sets for chemical shift calculations", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "648--659", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Sabio:1989:VTG, author = "Michael Sabio and Sid Topiol", title = "{$3 s$}- Versus $1 s$-type {Gaussian} primitives: {Modifications} of the {3-21G(*)} basis set for the sulfur atom", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "660--672", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Boulu:1989:VBS, author = "Laurent G. Boulu and Gordon M. Crippen", title = "{Voronoi} binding site models: {Calculation} of binding modes and influence of drug binding data accuracy", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "673--682", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Randic:1989:CMP, author = "Milan Randi{\'c} and Haruo Hosoya and Oskar E. Polansky", title = "On the construction of the matching polynomial for unbranched catacondensed benzenoids", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "683--697", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Hosoya:1989:CAM, author = "Haruo Hosoya and K. Balasubramanian", title = "Computational algorithms for matching polynomials of graphs from the characteristic polynomials of edge-weighted graphs", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "698--710", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Gregory:1989:FFP, author = "D. H. Gregory and J. T. Gerig", title = "Force field parameterization for the 4-fluorophenyl group", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "711--717", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lipkowitz:1989:TSMb, author = "Kenny B. Lipkowitz and Brian Baker and Richard Zegarra", title = "Theoretical studies in molecular recognition: {Enantioselectivity} in chiral chromatography", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "718--732", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chung-Phillips:1989:MFS, author = "Alice Chung-Phillips", title = "Methods for the {Fourier}-series expansion of torsional energies", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "733--747", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Ab, author = "Anonymous", title = "Announcement", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "748--748", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Mf, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "5", pages = "fmi", month = jul, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Dingle:1989:CWT, author = "T. W. Dingle and S. Huzinaga and M. Klobukowski", title = "Contraction of the well-tempered {Gaussian} basis sets: the first-row diatomic molecules", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "753--769", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lambert:1989:PRPa, author = "Millard H. Lambert and Harold A. Scheraga", title = "Pattern recognition in the prediction of protein structure. {I}. {Tripeptide} conformational probabilities calculated from the amino acid sequence", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "770--797", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lambert:1989:PRPb, author = "Millard H. Lambert and Harold A. Scheraga", title = "Pattern recognition in the prediction of protein structure. {II}. {Chain} conformation from a probability-directed search procedure", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "798--816", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Lambert:1989:PRPc, author = "Millard H. Lambert and Harold A. Scheraga", title = "Pattern recognition in the prediction of protein structure. {III}. {An} importance-sampling minimization procedure", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "817--831", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cho:1989:CDA, author = "Soo Gyeong Cho and Rayomand J. Unwalla and Frank K. Cartledge and Salvatore {Profeta Jr.}", title = "Chlorosilanes: {Development} and application of {MM2} force field parameters", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "832--849", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Chang:1989:PED, author = "D. K. Chang and D. W. Urry", title = "Polypentapeptide of elastin: {Damping} of internal chain dynamics on extension", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "850--855", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Waldman:1989:AED, author = "Marvin Waldman and Brian B. Masek", title = "Analytical energy derivatives and normal modes in force fields employing lone-pair pseudoatoms", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "856--860", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Mg, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "6", pages = "fmi", month = sep, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Muller:1989:SER, author = "Paul M{\"u}ller and Jiri Mareda", title = "Steric effects on reaction rates. {XI}. {Solvolysis} of tertiary carbon substrates rationalized by molecular mechanics calculations", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "863--868", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Rico:1989:IAC, author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G. Ram{\'\i}rez", title = "Improved algorithm for the calculation of one-electron two-center integrals with {STOs}", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "869--874", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Martin:1989:CBPb, author = "J. M. L. Martin and J. P. Fran{\c{c}}ois and R. Gijbels", title = "Combined bond-polarization basis sets for accurate determination of dissociation energies. {II}. {Basis} set superposition error as a function of the parent basis set", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "875--886", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Esteban:1989:LRP, author = "Angel L. Esteban and Maria P. Galache and Francisco Mora and Ernesto Diez and Jesus {San Fabian}", title = "Long-Range proton-proton coupling constants. {I}. {Propanic} coupling involving a methyl group {$^4$J$_{MeH}$}", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "887--895", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Crippen:1989:LEN, author = "Gordon M. Crippen", title = "Linearized embedding: a new metric matrix algorithm for calculating molecular conformations subject to geometric constraints", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "896--902", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Ferguson:1989:MMC, author = "David M. Ferguson and William A. Glauser and Douglas J. Raber", title = "Molecular mechanics conformational analysis of cyclononane using the {RIPS} method and comparison with quantum-mechanical calculations", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "903--910", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Carballeira:1989:MMP, author = "L. Carballeira and R. A. Mosquera and M. A. Rios", title = "Molecular mechanics of peroxides. {II}. {Cyclic} compounds", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "911--920", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Yip:1989:CLN, author = "Virginia Yip and Ron Elber", title = "Calculations of a list of neighbors in {Molecular Dynamics} simulations", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "921--927", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Adamowicz:1989:CCM, author = "Ludwik Adamowicz", title = "Coupled cluster method with first-order correlation orbitals versus multireference configuration interaction method. {Accurate} calculations for {HF}, {H$_2$O}, and {NH$_3$}", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "928--934", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Zhou:1989:CSA, author = "Xue-Feng Zhou and Peter Pulay", title = "Characters for symmetric and antisymmetric higher powers of representations: {Application} to the number of anharmonic force constants in symmetrical molecules", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "935--938", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cummins:1989:CSO, author = "Peter L. Cummins and Jill E. Gready", title = "Computational strategies for the optimization of equilibrium geometries and transition-state structures at the semiempirical level", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "939--950", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Schlick:1989:RED, author = "Tamar Schlick", title = "A recipe for evaluating and differentiating $\cos \varphi$ expressions", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "951--956", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Cao:1989:MSI, author = "Xiaoping Cao", title = "Molecular symmetry and ab initio calculations. {I}. {Symmetry}-matrix and symmetry-supermatrix", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "957--962", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:Mh, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "7", pages = "fmi", month = oct, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jug:1989:CCV, author = "Karl Jug and Eckhard Fasold and M. S. Gopinathan", title = "A concept of charge and valence for ab initio wave functions", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "965--974", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Saldanha:1989:DGP, author = "Jos{\'e} W. Saldanha and Brendan Howlin and Louis {Du Toit} and Rex A. Palmer", title = "The dynamics of gallamine: a potent neuromuscular blocker. {A} determination by quantum mechanics and molecular dynamics (i) in vacuo studies", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "975--981", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Clark:1989:VGP, author = "Matthew Clark and Richard D. {Cramer III} and Nicole {Van Opdenbosch}", title = "Validation of the general purpose {Tripos 5.2} force field", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "982--1012", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Silver:1989:BIE, author = "G. L. Silver", title = "Bivariate interpolation for experimental designs", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "1013--1015", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Labanowski:1989:OEA, author = "Jan K. Labanowski and Richard A. Dammkoehler and Ioan Motoc", title = "Orbital electronegativity and analytical representation of atom valence state energy", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "1016--1030", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Jain:1989:TSS, author = "Duli C. Jain and Denyse {De Gale} and Anne-Marie Sapse", title = "A theoretical study of solvation energies of {FCH$_2$COO$^-$}, {FCH$_2$COOH}, and {F$_2$CHCOO$^-$}", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "1031--1037", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Venanzi:1989:MMA, author = "Carol A. Venanzi and Preston M. Canzius and Zhifeng Zhang and Jeffrey D. Bunce", title = "A molecular mechanics analysis of molecular recognition by cyclodextrin mimics of $\alpha$-chymotrypsin", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "1038--1052", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } @Article{Anonymous:1989:M, author = "Anonymous", title = "Masthead", journal = j-J-COMPUT-CHEM, volume = "10", number = "8", pages = "fmi", month = dec, year = "1989", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.540100801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:54:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2004", } %%% ==================================================================== %%% Cross-referenced entries and reviewed books must come last. They %%% are sorted by citation label. @Book{Cooper:1977:MLE, author = "James William Cooper", title = "The minicomputer in the laboratory: with examples using the {PDP-11}", publisher = pub-WILEY, address = pub-WILEY:adr, pages = "xvii + 365", year = "1977", ISBN = "0-471-01883-X", ISBN-13 = "978-0-471-01883-4", LCCN = "QA76.6 .C653 1977", bibdate = "Fri Nov 30 08:46:55 MST 2012", bibsource = "fsz3950.oclc.org:210/WorldCat; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", URL = "http://catalog.hathitrust.org/api/volumes/oclc/2524627.html", acknowledgement = ack-nhfb, subject = "Minicomputers; Programming; PDP-11 (Computer); Assembler language (Computer program language); Mini-ordinateurs; Programmation; PDP-11 (Ordinateur); Langage assembleur (Langage de programmation); Microcomputers; Minicomputers; Programmeren (computers); Natuurkunde", } @Book{Cooper:1980:IPS, author = "James William Cooper", title = "Introduction to {PASCAL} for scientists", publisher = pub-WILEY, address = pub-WILEY:adr, pages = "xv + 260", year = "1980", ISBN = "0-471-08785-8", ISBN-13 = "978-0-471-08785-4", LCCN = "QA76.73.P2 C68", bibdate = "Fri Nov 30 08:44:13 MST 2012", bibsource = "fsz3950.oclc.org:210/WorldCat; http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib", acknowledgement = ack-nhfb, subject = "Pascal (Computer program language)", }