%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.04",
%%%     date            = "13 October 2017",
%%%     time            = "09:09:52 MDT",
%%%     filename        = "jcomputchem1990.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        = "34829 37444 139197 1534522",
%%%     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 1990--1999; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1980.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 1.04, the COMPLETE year coverage looked
%%%                        like this:
%%%
%%%                             1988 (   1)    1998 ( 162)    2008 (   0)
%%%                             1989 (   3)    1999 ( 154)    2009 (   0)
%%%                             1990 ( 137)    2000 (   1)    2010 (   0)
%%%                             1991 ( 157)    2001 (   0)    2011 (   0)
%%%                             1992 ( 141)    2002 (   0)    2012 (   0)
%%%                             1993 ( 177)    2003 (   1)    2013 (   0)
%%%                             1994 ( 141)    2004 (   0)    2014 (   0)
%%%                             1995 ( 144)    2005 (   0)    2015 (   1)
%%%                             1996 ( 162)    2006 (   0)
%%%                             1997 ( 170)    2007 (   0)
%%%
%%%                             Article:       1540
%%%                             Book:            10
%%%                             Proceedings:      2
%%%
%%%                             Total entries: 1552
%%%
%%%                        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
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%%% ====================================================================
%%% 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-ELLIS-HORWOOD       = "Ellis Horwood"}
@String{pub-ELLIS-HORWOOD:adr   = "New York, NY, USA"}

@String{pub-WI                  = "Wiley-In{\-}ter{\-}sci{\-}ence"}
@String{pub-WI:adr              = "New York, NY, USA"}

@String{pub-WILEY               = "John Wiley"}
@String{pub-WILEY:adr           = "New York, NY, USA"}

@String{pub-WORLD-SCI           = "World Scientific Publishing Co."}
@String{pub-WORLD-SCI:adr       = "Singapore; Philadelphia, PA, USA; River
                                    Edge, NJ, USA"}

%%% ====================================================================
%%% Bibliography entries, sorted in publication order, with
%%% `bibsort -byvolume':

@Article{Vos:1990:SMC,
  author =       "R. J. Vos and R. Hendriks and F. B. {Van
                 Duijneveldt}",
  title =        "{SCF}, {MP2}, and {CEPA-1} calculations on the
                 {OH\dottedbond{}O} hydrogen bonded complexes
                 {(H$_2$O)$_2$} and {(H$_2$O-H$_2$CO)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "1--18",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Auffinger:1990:HTA,
  author =       "P. Auffinger and G. Wipff",
  title =        "High temperature annealed molecular dynamics
                 simulations as a tool for conformational sampling.
                 {Application} to the bicyclic ``222'' cryptand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "19--31",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Facelli:1990:CIL,
  author =       "Julio C. Facelli and David M. Grant and Thomas D.
                 Bouman and Aage E. Hansen",
  title =        "A comparison of the {IGLO} and {LORG} methods for the
                 calculations of nuclear magnetic shieldings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "32--44",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shepard:1990:DCM,
  author =       "Ron Shepard",
  title =        "A data compression method applicable to first-order
                 convergent iterative procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "45--57",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stanton:1990:EAN,
  author =       "John F. Stanton and David E. Bernholdt",
  title =        "An empirically adjusted {Newton--Raphson} algorithm
                 for finding local minima on molecular potential energy
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "58--63",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Teleman:1990:SFO,
  author =       "Olle Teleman",
  title =        "A stringent formulation of the overall rotational
                 diffusion in molecules and other flexible assemblies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "64--66",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Head:1990:POL,
  author =       "John D. Head",
  title =        "Partial optimization of large molecules and clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "67--75",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Saito:1990:HFE,
  author =       "Minoru Saito and Haruki Nakamura",
  title =        "Hydration free energy calculations by the acceptance
                 ratio method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "76--81",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurtz:1990:CNO,
  author =       "Henry A. Kurtz and James J. P. Stewart and Kenneth M.
                 Dieter",
  title =        "Calculation of the nonlinear optical properties of
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "82--87",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CLT,
  author =       "Leon F. Phillips",
  title =        "Calculation of {Langevin}-type capture rate constants
                 for rotating molecules with arbitrary interaction
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "88--93",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kass:1990:HAC,
  author =       "Steven R. Kass",
  title =        "Hydrocarbon acidities calculated with {MINDO/3},
                 {MNDO}, and {AM1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "94--104",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Augspurger:1990:GQM,
  author =       "Joseph D. Augspurger and Clifford E. Dykstra",
  title =        "General quantum mechanical operators. {An} open-ended
                 approach for one-electron integrals with {Gaussian}
                 bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "105--111",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Murray:1990:EFM,
  author =       "Jane S. Murray and M. Edward Grice and Peter Politzer
                 and James R. Rabinowitz",
  title =        "Evaluation of a finite multipole expansion technique
                 for the computation of electrostatic potentials of
                 dibenzo-$p$-dioxins and related systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "112--120",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dudek:1990:PSP,
  author =       "Michael J. Dudek and Harold A. Scheraga",
  title =        "Protein structure prediction using a combination of
                 sequence homology and global energy minimization {I}.
                 {Global} energy minimization of surface loops",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "121--151",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferenczy:1990:SAE,
  author =       "Gyorgy G. Ferenczy and Christopher A. Reynolds and W.
                 Graham Richards",
  title =        "Semiempirical {AM1} electrostatic potentials and {AM1}
                 electrostatic potential derived charges: a comparison
                 with ab initio values",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "159--169",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sola:1990:ISS,
  author =       "Miquel Sol{\`a} and Agust{\'\i} Lled{\'o}s and Miquel
                 Duran and Juan Bertr{\'a}n and Oscar N. Ventura",
  title =        "Ab initio study of substituent effect on the addition
                 of hydrogen fluoride to fluoroethylenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "170--180",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dappen:1990:CCA,
  author =       "Richard D{\"a}ppen and Heinrich R. Karfunkel and Frank
                 J. J. Leusen",
  title =        "Computational chemistry applied to the design of
                 chiral stationary phases for enantiomeric separation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "181--193",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Salzner:1990:NSP,
  author =       "U. Salzner and P. Otto and J. Ladik",
  title =        "Numerical solution of a partial differential equation
                 system describing chemical kinetics and diffusion in a
                 cell with the aid of compartmentalization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "194--204",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Imberty:1990:RPE,
  author =       "Anne Imberty and Vinh Tran and Serge P{\'e}rez",
  title =        "Relaxed potential energy surfaces of {$N$}-linked
                 oligosaccharides: the mannose-$\alpha (1 \rightarrow
                 3)$-mannose case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "205--216",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zivkovic:1990:ECP,
  author =       "Tomislav P. {\v{Z}}ivkovi{\'c}",
  title =        "On the evaluation of the characteristic polynomial of
                 a chemical graph",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "217--222",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See comment \cite{Balasubramanian:1991:CCP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Muller:1990:EGP,
  author =       "W. R. M{\"u}ller and K. Szymanski and J. V. Knop and
                 S. Nikoli{\'c} and N. Trinajsti{\'c}",
  title =        "On the enumeration and generation of polyhex
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "223--235",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Noid:1990:MDS,
  author =       "D. W. Noid and B. G. Sumpter and B. Wunderlich and G.
                 A. Pfeffer",
  title =        "Molecular dynamics simulations of polymers: {Methods}
                 for optimal {Fortran} programming",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "236--241",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/fortran3.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Still:1990:ECV,
  author =       "Miron G. Still and L. B. Rogers",
  title =        "Effects of computational variations for determining
                 binding energies of diastereomeric complexes when using
                 {MM2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "242--248",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:PPC,
  author =       "Rainer Glaser and Andrew Streitwieser",
  title =        "$\eta^5$-{P}- or $\eta^4$-{P}-coordination in apically
                 oxygenated phosphoranes? {An} ab initio study of
                 {PH$_4$O$^-$}, {PH$_4$O$^-$ $\cdot$ E (E = Li$^+$,
                 NH$_4^+$, and HF)} and related fluorinated
                 oxyphosphoranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "249--264",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dunitz:1990:BRB,
  author =       "Jack D. Dunitz",
  title =        "Book Review: {{\booktitle{Distance geometry and
                 molecular conformation}}, by G. M. Crippen and T. F.
                 Havel, Research Studies Press, Taunton, England, John
                 Wiley and Sons, New York, 1988. pp. 541 + x pp. Price:
                 \$142.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "265--266",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:BRB,
  author =       "John F. Garst",
  title =        "Book Review: {{\booktitle{Alternate realities ---
                 mathematical models of nature and man}}, by John L.
                 Casti, Institute for Econometrics, Operations Research,
                 and System Theory, Technical University of Vienna, John
                 Wiley \& Sons, New York, 1989, xvii + 493 pp.
                 \$34.95}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "266--267",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "268--268",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990: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 phenolate ions in the gas phase
                 by means of {MINDO/3}, {MNDO}, and {AM1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "269--290",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sordo:1990:TSA,
  author =       "T. L. Sordo and J. A. Sordo and R. Fl{\'o}rez",
  title =        "Theoretical study of adsorption of hydrocarbons on
                 graphite",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "291--296",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Woods:1990:DNA,
  author =       "Robert J. Woods and Maged Khalil and Wendy Pell and
                 Steven H. Moffat and Vedene H. {Smith Jr.}",
  title =        "Derivation of net atomic charges from molecular
                 electrostatic potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "297--310",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:VPC,
  author =       "Michael J. S. Dewar and Andrew J. Holder",
  title =        "On the validity of polarization and correlation
                 additivity in ab initio molecular orbital
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "311--313",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goodfellow:1990:UPP,
  author =       "Julia M. Goodfellow and Douglas M. Jones and Roman A.
                 Laskowski and David S. Moss and Mansoor Saqi and
                 Narmada Thanki and Richard Westlake",
  title =        "Use of parallel processing in the study of protein.
                 {Ligand} binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "314--325",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoshikawa:1990:MMC,
  author =       "Yuzo Yoshikawa",
  title =        "Molecular mechanics criterion for metal complex
                 formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "326--335",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:FSD,
  author =       "Kenneth J. Miller",
  title =        "First and second derivative matrix elements for linear
                 and out-of-plane bending motion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "336--345",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shen:1990:PEC,
  author =       "Jian Shen and Chung F. Wong and Shankar Subramaniam
                 and Thomas A. Albright and J. Andrew McCammon",
  title =        "Partial electrostatic charges for the active center of
                 {Cu}, {Zn} superoxide dismutase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "346--350",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lenz:1990:FFC,
  author =       "Terry G. Lenz and John D. Vaughan",
  title =        "Force field calculation of equilibrium thermodynamic
                 properties: {Diels--Alder} reaction of 1,3-butadiene
                 and ethylene and {Diels--Alder} dimerization of
                 1,3-butadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "351--360",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Breneman:1990:DAC,
  author =       "Curt M. Breneman and Kenneth B. Wiberg",
  title =        "Determining atom-centered monopoles from molecular
                 electrostatic potentials. {The} need for high sampling
                 density in formamide conformational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "361--373",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Marchese:1990:CNB,
  author =       "Francis T. Marchese",
  title =        "Coordination numbers for biomolecular hydration: a
                 quantitative method based on pattern recognition
                 analysis of {Monte Carlo} simulations of aqueous
                 solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "374--381",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Poland:1990:USI,
  author =       "Douglas Poland",
  title =        "On the use of series to integrate rate equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "382--395",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Galiatsatos:1990:EFL,
  author =       "V. Galiatsatos and Wayne L. Mattice",
  title =        "Efficient formulation of the large generator matrices
                 required for computation of the higher moments, and
                 mixed moments, of conformation-dependent properties of
                 chain molecules with independent bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "396--400",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CEF,
  author =       "M. E. Davis and J. A. McCammon",
  title =        "Calculating electrostatic forces from grid-calculated
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "401--409",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Christiansen:1990:BRB,
  author =       "Phillip Christiansen",
  title =        "Book Review: {{\booktitle{Methods in computational
                 chemistry}}, volume II, edited by Stephen Wilson,
                 Plenum Press, New York, 1988}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "410--410",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jaime:1990:MCM,
  author =       "Carlos Jaime",
  title =        "{MM2}' calculations on methylenecyclohexane,
                 methylenecyclopentane, and cyclopentane. {Pitfalls} in
                 the two-bond drive technique: {How} large should the
                 ring be?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "411--415",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luque:1990:CSM,
  author =       "F. J. Luque and F. Illas and M. Orozco",
  title =        "Comparative study of the molecular electrostatic
                 potential obtained from different wavefunctions.
                 {Reliability} of the semiempirical {MNDO}
                 wavefunction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "416--430",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Besler:1990:ACD,
  author =       "Brent H. Besler and Kenneth M. {Merz Jr.} and Peter A.
                 Kollman",
  title =        "Atomic charges derived from semiempirical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "431--439",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mohamadi:1990:MIS,
  author =       "Fariborz Mohamadi and Nigel G. J. Richards and Wayne
                 C. Guida and Rob Liskamp and Mark Lipton and Craig
                 Caufield and George Chang and Thomas Hendrickson and W.
                 Clark Still",
  title =        "{Macromodel} --- an integrated software system for
                 modeling organic and bioorganic molecules using
                 molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "440--467",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:VSM,
  author =       "Kenneth D. Gibson and Harold A. Scheraga",
  title =        "Variable step molecular dynamics: an exploratory
                 technique for peptides with fixed geometry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "468--486",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DPF,
  author =       "Kenneth D. Gibson and Harold A. Scheraga",
  title =        "Dynamics of peptides with fixed geometry: {Kinetic}
                 energy terms and potential energy derivatives as
                 functions of dihedral angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "487--492",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:SAC,
  author =       "Stelian Grigoras",
  title =        "A structural approach to calculate physical properties
                 of pure organic substances: the critical temperature,
                 critical volume and related properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "493--510",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kulver:1990:FEC,
  author =       "Robert Kulver",
  title =        "Free energy calculation of a soft sphere solid using
                 an adaptive, importance sampling {Monte Carlo}
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "511--517",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hansen:1990:EBS,
  author =       "Lillian M. Hansen and Dennis S. Marynick",
  title =        "Extended basis sets for the transition metals yttrium
                 through cadmium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "518--523",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Katagi:1990:TSA,
  author =       "Toshiyuki Katagi",
  title =        "Theoretical studies on the alkaline hydrolysis of
                 {$N$}-methylcarbamates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "524--530",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Welsh:1990:MMS,
  author =       "William J. Welsh and Vivian Cody",
  title =        "Molecular modeling studies of novel heteroarotinoids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "531--540",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CCA,
  author =       "Michael J. S. Dewar and Eamonn F. Healy and Andrew J.
                 Holder and Yate-Ching Yuan",
  title =        "Comments on a comparison of {AM1} with the recently
                 developed {PM3} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "541--542",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See reply \cite{Stewart:1990:RCC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stewart:1990:RCC,
  author =       "James J. P. Stewart",
  title =        "Reply to {``Comments on a comparison of AM1 with the
                 recently developed PM3 method''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "543--544",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Dewar:1990:CCA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1990:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "fmi",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramasesha:1990:NAS,
  author =       "S. Ramasesha",
  title =        "A new algorithm for solving large inhomogeneous linear
                 system of algebraic equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "545--547",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grundler:1990:HMS,
  author =       "W. Gr{\"u}ndler and T. Steinke and P. Walther",
  title =        "{H/He} molecules in strong electric fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "548--559",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Derreumaux:1990:VMF,
  author =       "Philippe Derreumaux and G{\'e}rard Vergoten and
                 Philippe Lagant",
  title =        "A vibrational molecular force field of model compounds
                 with biological interest. {I}. {Harmonic} dynamics of
                 crystalline urea at 123 {K}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "560--568",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramos:1990:ESH,
  author =       "Mozart N. Ramos and Ben{\'\i}cio de B. Neto",
  title =        "Electronic structure and hypolipidemic activity of
                 phthalimide and related compounds. {A QSAR} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "569--572",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:SEL,
  author =       "Anne-Marie Sapse and Duli C. Jain and Denyse {De Gale}
                 and T. C. Wu",
  title =        "Solvent effect and librational entropy calculations on
                 {$N$}-acetylalanylglycine amide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "573--575",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tolosa:1990:OCC,
  author =       "S. Tolosa and J. J. Esperilla and F. J. Olivares del
                 Valle",
  title =        "Overestimation of the coupling component in the {CP}
                 technique. {Application} of the indirect counterpoise
                 correction to the {H$_2$O\dottedbond{}HF}
                 hydrogen-bonded system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "576--588",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CGC,
  author =       "Xiaoyu Liu and K. Balasubramanian",
  title =        "Computer generation of character tables of generalized
                 wreath product groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "589--602",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CEP,
  author =       "R. J. Zauhar and R. S. Morgan",
  title =        "Computing the electric potential of biomolecules:
                 {Application} of a new method of molecular surface
                 triangulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "603--622",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:EBS,
  author =       "C. W. Bock and Y. N. Panchenko and V. I. Pupyshev",
  title =        "Effect of basic set quality and electron correlation
                 on the scale factors of a harmonic force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "623--628",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krishna:1990:PDC,
  author =       "M. V. Rama Krishna",
  title =        "On proper dissociation configurations of a molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "629--635",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Earl:1990:ADI,
  author =       "Edward Earl",
  title =        "Adaptation of {D$_{2h}$} ab initio computer code to
                 higher-symmetry point groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "636--643",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Welsh:1990:AMO,
  author =       "William J. Welsh",
  title =        "{AM1} molecular orbital studies of the structures,
                 conformations, protonation energies, and electronic
                 properties of triazine dihydrofolate reductase
                 inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "644--653",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Momany:1990:UCD,
  author =       "Frank A. Momany and Valentine J. Klimkowski and Lothar
                 Sch{\"a}fer",
  title =        "On the use of conformationally dependent geometry
                 trends from ab initio dipeptide studies to refine
                 potentials for the empirical force field {CHARMM}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "654--662",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "fmi",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DIT,
  author =       "Rainer Glaser",
  title =        "Diazonium ions. {Topological} electron density
                 analysis of cyclopropeniumyldiazonium dications and of
                 their stability toward dediazoniation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "663--679",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1990:AAI,
  author =       "Andrew R. Leach and Keith Prout and Daniel P. Dolata",
  title =        "The application of {Artificial Intelligence} to the
                 conformational analysis of strained molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "680--693",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baumer:1990:NMC,
  author =       "Luca Baumer and Giordano Sala and Guido Sello",
  title =        "A new method for the calculation of atomic and local
                 hardness",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "694--699",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Field:1990:CQM,
  author =       "Martin J. Field and Paul A. Bash and Martin Karplus",
  title =        "A combined quantum mechanical and molecular mechanical
                 potential for molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "700--733",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DAM,
  author =       "L. Carballeira and A. J. Pereiras and M. A. Rios",
  title =        "Design and application of a molecular mechanics force
                 field for alkyl iodides including an electrostatic
                 polarization model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "734--742",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:SIR,
  author =       "Alice Chung-Phillips and Thomas A. Stevenson",
  title =        "Simulations of internal rotation potential energies
                 for substituted ethanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "743--753",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sellers:1990:IPO,
  author =       "Harrell Sellers",
  title =        "On the interaction of palladium with olefinic
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "754--763",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "fmi",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krol:1990:AEI,
  author =       "Maarten C. Krol and Cornelis J. M. Huige and Cornelis
                 Altona",
  title =        "The anomeric effect: {Ab}-initio studies on molecules
                 of the type {X CH$_2$O CH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "765--790",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MAB,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Mechanistic aspects of biological redox reactions
                 involving {NADH 2}: a combined semiempirical and ab
                 initio study of hydride-ion transfer between the {NADH}
                 analogue, 1-methyl-dihydronicotinamide, and folate and
                 dihydrofolate analogue substrates of dihydrofolate
                 reductase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "791--804",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Catasti:1990:PES,
  author =       "Paolo Catasti and Enrico Carrara and Claudio
                 Nicolini",
  title =        "{Pepto}: an expert system for automatic peak
                 assignment of two-dimensional nuclear magnetic
                 resonance spectra of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "805--818",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Badertscher:1990:CAP,
  author =       "Martin Badertscher and Stefano Musso and Martin Welti
                 and Ern{\"o} Pretsch and Takuya Maruizumi and Tae-kyu
                 Ha",
  title =        "Combined application of pair potentials and the {MM2}
                 force field for the modeling of ionophores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "819--828",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CGD,
  author =       "K. Balasubramanian",
  title =        "Computer generation of distance polynomials of
                 graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "829--836",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stibor:1990:MSH,
  author =       "Ivan Stibor and Petr Hol{\'y} and Pavel Hobza and Petr
                 {\v{C}}{\'a}rsky",
  title =        "{MM2} study of
                 20-hydroxy-4,7,13,16-tetraoxa-1,10-diazabicyclo [8,8,3]
                 heneicosane and its formation controlled by hydrogen
                 bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "837--847",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMMa,
  author =       "Norman L. Allinger and Fanbing Li and Liqun Yan",
  title =        "Molecular mechanics. {The} {MM3} force field for
                 alkenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "848--867",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMMb,
  author =       "Norman L. Allinger and Fanbing Li and Liqun Yan and
                 Julia C. Tai",
  title =        "Molecular mechanics {(MM3)} calculations on conjugated
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "868--895",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bauld:1990:TRP,
  author =       "Nathan L. Bauld",
  title =        "The theoretical reaction path for the cation radical
                 vinylcyclobutane rearrangement: a concerted {SR} path",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "896--898",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "fmi",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tratch:1990:CMA,
  author =       "S. S. Tratch and M. I. Stankevitch and N. S. Zefirov",
  title =        "Combinatorial models and algorithms in chemistry.
                 {The} expanded {Wiener} number --- a novel topological
                 index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "899--908",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1990:UAM,
  author =       "M. Orozco and F. J. Luque",
  title =        "On the use of {AM1} and {MNDO} wave functions to
                 compute accurate electrostatic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "909--923",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Musolino:1990:ESP,
  author =       "V. Musolino and M. Toscano and N. Russo",
  title =        "Electronic structure and photoelectron spectra of
                 {Sb$_2$} and {Sb$_4$} from local-spin-density
                 calculations. {Model} potential for {Sb}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "924--929",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alagona:1990:EDF,
  author =       "Giuliano Alagona and Caterina Ghio",
  title =        "The effect of diffuse functions on minimal basis set
                 superposition errors for {H}-bonded dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "930--942",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Straatsma:1990:AVG,
  author =       "T. P. Straatsma and J. A. McCammon",
  title =        "{ARGOS}, a vectorized general molecular dynamics
                 program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "943--951",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leonard:1990:MMP,
  author =       "Joseph M. Leonard and William P. Ashman",
  title =        "Molecular mechanics parameterization: {Bond} lengths
                 and angles for nitrogen and phosphorus containing
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "952--957",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Briggs:1990:MCS,
  author =       "James M. Briggs and Tooru Matsui and William L.
                 Jorgensen",
  title =        "{Monte Carlo} simulations of liquid alkyl ethers with
                 the {OPLS} potential functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "958--971",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Augspurger:1990:COE,
  author =       "Joseph D. Augspurger and David E. Bernholdt and
                 Clifford E. Dykstra",
  title =        "Concise, open-ended implementation of {Rys} polynomial
                 evaluation of two-{Electron} integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "972--977",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gruschus:1990:PCM,
  author =       "James M. Gruschus and Atsuo Kuki",
  title =        "Partial charges by multipole constraint. {Application}
                 to the amino acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "978--993",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hansen:1990:FEP,
  author =       "Lillian M. Hansen and Peter A. Kollman",
  title =        "Free energy perturbation calculations on models of
                 active sites: {Applications} to adenosine deaminase
                 inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "994--1002",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shen:1990:HSS,
  author =       "Jian Shen and Chung F. Wong and J. Andrew McCammon",
  title =        "Hydration of superoxide studied by molecular dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "1003--1008",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "fmi",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karaman:1990:CAS,
  author =       "Rafik Karaman and Jun-Tsu Luke Huang and James L.
                 Fry",
  title =        "Correlation of the acidity of substituted phenols,
                 anilines, and benzoic acids calculated by {MNDO},
                 {AM1}, and {PM3} with {Hammett}-type substituent
                 constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1009--1016",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:TAE,
  author =       "Javier Fern{\"a}ndez Sanz and Alain Dargelos",
  title =        "Theoretical analysis of the electronic spectrum of
                 {GeH$_4$} from ab initio {CI} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1017--1020",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DAC,
  author =       "Hans-Joachim B{\"o}hm and Gerhard Klebe and Thomas
                 Lorenz and Thomas Mietzner and Lorenz Siggel",
  title =        "Different approaches to conformational analysis: a
                 comparison of completeness, efficiency, and reliability
                 based on the study of a nine-membered lactam",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1021--1028",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kaupp:1990:PCM,
  author =       "M. Kaupp and H. Stoll and H. Preuss",
  title =        "Pseudopotential calculations for methyl compounds of
                 zinc and magnesium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1029--1037",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alagona:1990:CSI,
  author =       "Giuliano Alagona and Caterina Ghio and P{\'e}ter Nagy
                 and K{\'a}lm{\'a}n Simon and G{\'a}bor
                 N{\'a}ray-Szabo",
  title =        "Comparative study of imidazole hydration: ab initio
                 and electrostatic calculations vs. {Cambridge
                 Structural Database} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1038--1046",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:GID,
  author =       "Juan Luis Pascual-Ahuir and Estanislao Silla",
  title =        "{GEPOL}: an improved description of molecular
                 surfaces. {I}. {Building} the spherical surface set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1047--1060",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMC,
  author =       "David M. Ferguson and Douglas J. Raber",
  title =        "Molecular mechanics calculations of several lanthanide
                 complexes: an application of the random incremental
                 pulse search",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1061--1071",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roszak:1990:IMA,
  author =       "S. Roszak and P. C. Hariharan and Joyce J. Kaufman",
  title =        "An ab initio method for approximation of the frozen
                 molecular fragment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1072--1075",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roszak:1990:MCC,
  author =       "S. Roszak and P. C. Hariharan and Joyce J. Kaufman and
                 W. S. Koski",
  title =        "{MRD--CI} calculations of proton affinity within the
                 ab initio method for approximation of the frozen
                 molecular fragment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1076--1079",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoon:1990:BEM,
  author =       "Byung Jun Yoon and A. M. Lenhoff",
  title =        "A boundary element method for molecular electrostatics
                 with electrolyte effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1080--1086",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMS,
  author =       "Richard D. Gilliom and Gerald L. Stoner",
  title =        "Molecular mechanics study of myelin basic protein
                 peptide 87-118: {Some} local energy minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1087--1093",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Katagi:1990:ASA,
  author =       "Toshiyuki Katagi",
  title =        "{AM1} study of acid-catalyzed hydrolysis of maleamic
                 (4-amino-4-oxo-2-butenoic) acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1094--1100",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Agrafiotis:1990:PNP,
  author =       "Dimitris K. Agrafiotis and Brian Tansy and Andrew
                 Streitwieser",
  title =        "{PRODEN}: a new program for calculating integrated
                 projected populations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1101--1110",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Villar:1990:CSC,
  author =       "Hugo O. Villar and Gilda H. Loew",
  title =        "A conformational study of cocaine and its
                 diastereomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1111--1118",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "fmi",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:TSI,
  author =       "Ikchoon Lee and Chang Kon Kim",
  title =        "Theoretical studies on the intramolecular cyclization
                 of alkyl halide anions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1119--1124",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:IEF,
  author =       "Jan L. M. Dillen",
  title =        "An improved empirical force field for saturated
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1125--1138",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burt:1990:AMS,
  author =       "Catherine Burt and W. Graham Richards and Philip
                 Huxley",
  title =        "The application of molecular similarity calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1139--1146",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hofmann:1990:CNU,
  author =       "Heinz Hofmann and Elke H{\"u}nsele and Timothy Clark",
  title =        "A cautionary note on the use of the frozen-core
                 approximation for correlation energy calculations
                 involving alkali metals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1147--1150",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Covick:1990:FIT,
  author =       "Lawrence A. Covick and Kenneth M. Sando",
  title =        "Four-Index transformation on distributed-memory
                 parallel computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1151--1159",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Paolini:1990:BOB,
  author =       "John P. Paolini",
  title =        "The bond order--bond length relationship",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1160--1163",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vanLenthe:1990:SSM,
  author =       "Johan H. van Lenthe and Peter Pulay",
  title =        "A space-saving modification of {Davidson}'s
                 eigenvector algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1164--1168",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kitchen:1990:CED,
  author =       "Douglas B. Kitchen and Fumio Hirata and John D.
                 Westbrook and Ronald Levy and David Kofke and Martin
                 Yarmush",
  title =        "Conserving energy during molecular dynamics
                 simulations of water, proteins, and proteins in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1169--1180",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Charifson:1990:CMM,
  author =       "Paul S. Charifson and Richard G. Hiskey and Lee G.
                 Pedersen",
  title =        "Construction and molecular modeling of phospholipid
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1181--1186",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kearsley:1990:ASS,
  author =       "Simon K. Kearsley",
  title =        "An algorithm for the simultaneous superposition of a
                 structural series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1187--1192",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1990:ACA,
  author =       "Andrew R. Leach and Keith Prout",
  title =        "Automated conformational analysis: {Directed}
                 conformational search using the {A*} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1193--1205",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Binning:1990:CCB,
  author =       "R. C. {Binning Jr.} and L. A. Curtiss",
  title =        "Compact contracted basis sets for third-row atoms:
                 {Ga--Kr}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1206--1216",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mitchell:1990:NNH,
  author =       "John B. O. Mitchell and Sarah L. Price",
  title =        "The nature of the {N\bond{}H\dottedbond{}O\bond{}C}
                 hydrogen bond: an intermolecular perturbation theory
                 study of the formamide\slash formaldehyde complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1217--1233",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1990:NDT,
  author =       "U. Dinur and A. T. Hagler",
  title =        "A novel decomposition of torsional potentials into
                 pairwise interactions: a study of energy second
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1234--1246",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1247--1247",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "fmi",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bruning:1991:EIH,
  author =       "H. Bruning and D. Feil",
  title =        "Electrostatic interactions in host-guest complexes 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "1--8",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hobza:1991:ILA,
  author =       "Pavel Hobza and Dana Nachtigallov{\'a} and
                 Zden{\u{e}}k Havlas and Petr Malo{\u{n}} and Jaroslav
                 {\v{S}}ponar",
  title =        "Interaction of {Lysine-Alanine-Alanine} tripeptide
                 with a fragment of {DNA}: an empirical potential
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "9--16",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TEH,
  author =       "Walter M. F. Fabian",
  title =        "Tautomeric equilibria of heterocyclic molecules. {A}
                 test of the semiempirical {AM1} and {MNDO-PM3}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "17--35",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fortunelli:1991:SRP,
  author =       "Alessandro Fortunelli and Oriano Salvetti",
  title =        "A simplified representation of the potential produced
                 by {Gaussian} charge distributions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "36--41",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boudon:1991:FEC,
  author =       "St{\'e}phane Boudon and Georges Wipff",
  title =        "Free energy calculations involving {NH$_4^+$} in
                 water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "42--51",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CCM,
  author =       "J. M. L. Martin and J. P. Fran{\c{c}}ois and R.
                 Gijbels",
  title =        "A critical comparison of {MINDO/3}, {MNDO}, {AM1}, and
                 {PM3} for a model problem: {Carbon} clusters
                 {C$_2$--C$_{10}$}. {An} ad hoc reparametrization of
                 {MNDO} well suited for the accurate prediction of their
                 spectroscopic constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "52--70",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Elvingson:1991:GBD,
  author =       "Christer Elvingson",
  title =        "A general {Brownian} dynamics simulation program for
                 biopolymer dynamics and its implementation on a vector
                 computer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "71--77",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fernandez:1991:MMM,
  author =       "Berta Fern{\'a}ndez and Miguel A. R{\'\i}os and
                 Lu{\'\i}s Carballeira",
  title =        "Molecular mechanics {(MM2)} and conformational
                 analysis of compounds with {N\bond{}C\bond{}O} units.
                 {Parametrization} of the force field and anomeric
                 effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "78--90",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1991:FRA,
  author =       "Uri Dinur",
  title =        "Force related atomic multipoles in planar molecules.
                 {Derivation} of atomic quadrupole and octupole
                 moments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "91--105",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CEW,
  author =       "K. Balasubramanian",
  title =        "Computer enumeration of walks on directed graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "106--112",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Al-Laham:1991:ISA,
  author =       "Mohammad A. Al-Laham and G. A. Petersson and Paul
                 Haake",
  title =        "Ab initio study of ascorbic acid conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "113--118",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boehm:1991:ICS,
  author =       "Randall C. Boehm and Lawrence L. Lohr",
  title =        "Ab initio characterization of several states of
                 nitroxylium {(NO)}. {Comparison} of fragmentation
                 energies of nitroxylium, nitroxyl {(NO$_3$)}, and
                 nitrate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "119--125",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gano:1991:EPA,
  author =       "James E. Gano and E. Jean Jacob and Rebecca Roesner",
  title =        "Evaluation of {PM3}, {AM1}, and {MNDO} for calculation
                 of higher energy ionization potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "126--134",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TCS,
  author =       "Tomoko Sotomatsu and Yoshiyuki Murata and Toshio
                 Fujita",
  title =        "Theoretical calculation of the steric effects of ortho
                 substituents by the {AM1} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "135--138",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:BRB,
  author =       "Paul G. Mezey",
  title =        "Book Review: {{\booktitle{Topological methods in
                 chemistry}}, by R. E. Merrifield and H. E. Simmons,
                 Wiley Interscience, New York, 1989. pp. 233 + ix pp.
                 Price: \$35.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "139--139",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cavasotto:1991:EEE,
  author =       "C. N. Cavasotto and C. G. Giribet and M. C. Ruiz de
                 Az{\'u}a and R. H. Contreras",
  title =        "Exo-exo and endo-endo vicinal proton spin-spin
                 coupling constants in norbornane and norbornene. {An
                 IPPP-CLOPPA} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "141--146",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fritsch:1991:MMD,
  author =       "V. Fritsch and E. Westhof",
  title =        "Minimization and molecular dynamics studies of
                 guanosine and {Z-DNA} modified by
                 {$N$}-2-acetylaminofluorene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "147--166",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Potter:1991:GOS,
  author =       "T. P{\"o}tter and M. Klessinger",
  title =        "Geometry optimization in semiempirical {SCF--MO--CI}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "167--171",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Scano:1991:CSM,
  author =       "P. Scano and C. Thomson",
  title =        "Comparison of semiempirical {MO} methods applied to
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "172--174",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Skeel:1991:MDS,
  author =       "Robert D. Skeel",
  title =        "Macromolecular dynamics on a shared-memory
                 multiprocessor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "175--179",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SEF,
  author =       "D. H. Gregory and J. T. Gerig",
  title =        "Structural effects of fluorine substitution in
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "180--185",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MFF,
  author =       "Jenn-Huei Lii and Norman L. Allinger",
  title =        "The {MM3} force field for amides, polypeptides and
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "186--199",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gundertofte:1991:CCE,
  author =       "Klaus Gundertofte and Jonas Palm and Ingrid Pettersson
                 and Anders Stamvik",
  title =        "A comparison of conformational energies calculated by
                 molecular mechanics ({MM2(85)}, {Sybyl 5.1}, {Sybyl
                 5.21}, and {ChemX}) and semiempirical ({AM1} and {PM3})
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "200--208",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{ODonnell:1991:GAA,
  author =       "T. J. O'Donnell and Shashidhar N. Rao and Konrad
                 Koehler and Yvonne C. Martin and Beverly Eccles",
  title =        "A general approach for atom-type assignment and the
                 interconversion of molecular structure files",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "209--214",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wong:1991:TEI,
  author =       "M. W. Wong and G. Corongiu and E. Clementi",
  title =        "Two-electron integral evaluation for uncontracted
                 geometrical-type {Gaussian} functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "215--219",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Walker:1991:CSC,
  author =       "P. Duane Walker and Gustavo A. Arteca and Paul G.
                 Mezey",
  title =        "A complete shape characterization for molecular charge
                 densities represented by {Gaussian}-type functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "220--230",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Overill:1991:TTN,
  author =       "Richard E. Overill",
  title =        "Towards the truly nonempirical computation of
                 hyperfine interactions: a contribution to the debate on
                 the $t$-butyl radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "231--236",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Blanco:1991:MSG,
  author =       "Mario Blanco",
  title =        "Molecular silverware. {I}. {General} solutions to
                 excluded volume constrained problems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "237--247",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CCP,
  author =       "K. Balasubramanian",
  title =        "Comments on the characteristic polynomial of a graph",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "248--253",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Zivkovic:1990:ECP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rao:1991:PRI,
  author =       "P. S. Rao and R. J. McEachern and J. A. Weil",
  title =        "On a proposed radiation-induced polaronic hole in
                 silicon dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "254--265",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Truhlar:1991:SAV,
  author =       "Donald G. Truhlar",
  title =        "A simple approximation for the vibrational partition
                 function of a hindered internal rotation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "266--270",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mitchell:1991:FED,
  author =       "Michael J. Mitchell and J. Andrew McCammon",
  title =        "Free energy difference calculations by thermodynamic
                 integration: {Difficulties} in obtaining a precise
                 value",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "271--275",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Farazdel:1991:DMC,
  author =       "Abbas Farazdel and Michel Dupuis",
  title =        "On the determination of the minimum on the crossing
                 seam of two potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "276--282",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pla:1991:OMP,
  author =       "F. Perez Pla and J. J. Baeza Baeza and G. Ramis Ramos
                 and J. Palou",
  title =        "{OPKINE}, a multipurpose program for kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "283--291",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Forster:1991:CCM,
  author =       "Mark J. Forster",
  title =        "Comparison of compuational methods for simulating
                 nuclear {Overhauser} effects in {NMR} spectroscopy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "292--300",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:IGO,
  author =       "Rosanna Bonaccorsi and Roberto Cammi and Jacopo
                 Tomasi",
  title =        "On the ab initio geometry optimization of molecular
                 solutes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "301--309",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zimmermann:1991:OAP,
  author =       "Karel Zimmermann",
  title =        "{ORAL}: {All} purpose molecular mechanics simulator
                 and energy minimizer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "310--319",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:OPS,
  author =       "James J. P. Stewart",
  title =        "Optimization of parameters for semiempirical methods.
                 {III Extension} of {PM3} to {Be}, {Mg}, {Zn}, {Ga},
                 {Ge}, {As}, {Se}, {Cd}, {In}, {Sn}, {Sb}, {Te}, {Hg},
                 {Tl}, {Pb}, and {Bi}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "320--341",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wilson:1991:ASA,
  author =       "Stephen R. Wilson and Weili Cui and Jules W. Moskowitz
                 and Kevin E. Schmidt",
  title =        "Applications of simulated annealing to the
                 conformational analysis of flexible molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "342--349",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:HSA,
  author =       "Larry P. Davis and Larry W. Burggraf and Donn M.
                 Storch",
  title =        "Hydration of small anions: {Calculations} by the {AM1}
                 semiempirical method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "350--358",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kitao:1991:CDP,
  author =       "Akio Kitao and Nobuhiro G{\=o}",
  title =        "Conformational dynamics of polypeptides and proteins
                 in the dihedral angle space and in the {Cartesian}
                 coordinate space: {Normal} mode analysis of
                 deca-alanine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "359--368",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SMC,
  author =       "John Mullay",
  title =        "A simple method for calculating atomic charges in
                 charged molecular systems of biochemical interest",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "369--375",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lu:1991:POM,
  author =       "Da-Hong Lu and Meishan Zhao and Donald G. Truhlar",
  title =        "Projection operator method for geometry optimization
                 with constraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "376--384",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmo:1991:CMM,
  author =       "K. Palm{\"o} and L.-O. Pietil{\"a} and S. Krimm",
  title =        "Construction of molecular mechanics energy functions
                 by mathematical transformation of ab initio force
                 fields and structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "385--390",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dumont:1991:MMC,
  author =       "Randall S. Dumont",
  title =        "A {Metropolis Monte Carlo} method for computing
                 microcanonical statistical rate constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "391--401",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kundrot:1991:ACE,
  author =       "Craig E. Kundrot and Jay W. Ponder and Frederic M.
                 Richards",
  title =        "Algorithms for calculating excluded volume and its
                 derivatives as a function of molecular conformation and
                 their use in energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "402--409",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carlacci:1991:NDE,
  author =       "Louis Carlacci and Kuo-Chen Chou",
  title =        "New development on energetic approach to the packing
                 in proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "410--415",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CSC,
  author =       "W. S. Verwoerd and K. Weimer",
  title =        "Comparison of semiempirical calculations for silicon
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "417--420",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jensen:1991:SUM,
  author =       "Jan H. Jensen and Mark S. Gordon",
  title =        "Splicing {I}: {Using} mixed basis sets in ab initio
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "421--426",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MMM,
  author =       "Petko M. Ivanov and Tatyana G. Momchilova and Ivan G.
                 Pojarlieff",
  title =        "Molecular mechanics {(MM)} and {MM-EHMO}
                 conformational analysis of the diastereoisomers of
                 3-amino-1,2,3-triphenyl-1-propyl chloride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "427--434",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nicholls:1991:RFD,
  author =       "Anthony Nicholls and Barry Honig",
  title =        "A rapid finite difference algorithm, utilizing
                 successive over-relaxation to solve the
                 {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "435--445",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McEachern:1991:ICC,
  author =       "R. J. McEachern and P. S. Rao and J. A. Weil",
  title =        "Ab initio calculations on {CO$_4$} centers in silicon
                 dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "446--453",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sharp:1991:ISI,
  author =       "Kim Sharp",
  title =        "Incorporating solvent and ion screening into molecular
                 dynamics using the finite-difference
                 {Poisson--Boltzmann} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "454--468",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1991:AMP,
  author =       "Uri Dinur",
  title =        "Atomic multipoles and perpendicular electrostatic
                 forces in diatomic and planar molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "469--486",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karna:1991:FDN,
  author =       "S. P. Karna and M. Dupuis",
  title =        "Frequency dependent nonlinear optical properties of
                 molecules: {Formulation} and implementation in the
                 {HONDO} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "487--504",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmer:1991:SGC,
  author =       "Kathleen A. Palmer and Harold A. Scheraga",
  title =        "Standard-geometry chains fitted to {X}-ray derived
                 structures: {Validation} of the rigid-geometry
                 approximation. {I}. {Chain} closure through a limited
                 search of ``loop'' conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "505--526",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "fmi",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Diudea:1991:MTI,
  author =       "Mircea V. Diudea and Ovidiu Minailiuc and Alexandru T.
                 Balaban",
  title =        "Molecular topology. {IV}. {Regressive} vertex degrees
                 (new graph invariants) and derived topological
                 indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "527--535",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karaman:1991:CST,
  author =       "Rafik Karaman and Jun-Tsu Luke Huang and James L.
                 Fry",
  title =        "Correlation of singlet-triplet gaps for aryl carbenes
                 calculated by {MINDO/3}, {MNDO}, {AM1}, and {PM3} with
                 {Hammett}-type substituent constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "536--545",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CSB,
  author =       "D. B. Chesnut and D. W. Wright",
  title =        "Chemical shift bond derivatives for molecules
                 containing first-row atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "546--559",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frye:1991:HCM,
  author =       "D. Frye and A. Preiskorn and E. Clementi",
  title =        "The {Hylleraas--CI} method in molecular calculations.
                 {III}. {Implementation} and numerical verification of a
                 three-electron many-center theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "560--564",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smith:1991:CPX,
  author =       "Brian J. Smith and Colin J. Marsden",
  title =        "Conformational preferences of {XONO$_2$} systems {(X =
                 H, F, Cl, CH$_3$)} from ab initio techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "565--574",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:IHF,
  author =       "R. J. Zauhar",
  title =        "The incorporation of hydration forces determined by
                 continuum electrostatics into molecular mechanics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "575--583",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Khalil:1991:EIM,
  author =       "Maged Khalil and Robert J. Woods and Donald F. Weaver
                 and Vedene H. {Smith Jr.}",
  title =        "An examination of inter molecular and intra molecular
                 hydrogen bonding in biomolecules by {AM1} and {MNDO/M}
                 semiempirical molecular orbital studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "584--593",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nayeem:1991:CSS,
  author =       "Akbar Nayeem and Jorge Vila and Harold A. Scheraga",
  title =        "A comparative study of the simulated-annealing and
                 {Monte Carlo}-with-minimization approaches to the
                 minimum-energy structures of polypeptides:
                 {[Met]-enkephalin}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "594--605",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:GOC,
  author =       "Jon Baker and Warren J. Hehre",
  title =        "Geometry optimization in {Cartesian} coordinates: the
                 end of the {$Z$}-matrix?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "606--610",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tolosa:1991:CSP,
  author =       "S. Tolosa and J. Espinosa and F. J. Olivares del
                 Valle",
  title =        "Computation of spectroscopic properties of {van der
                 Waals} systems from post-{SCF} ab initio potentials
                 including the {EICP} alternative counterpoise
                 technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "611--619",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CLJ,
  author =       "David M. Ferguson and Peter A. Kollman",
  title =        "Can the {Lennard-Jones} $6$--$12$ function replace the
                 $10$--$12$ form in molecular mechanics calculations?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "620--626",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cagin:1991:MMI,
  author =       "Tahir {\c{C}}a{\u{g}}in and Michael Holder and B.
                 Montgomery Pettitt",
  title =        "A method for modeling icosahedral virions:
                 {Rotational} symmetry boundary conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "627--634",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MSD,
  author =       "Donald B. Boyd and John D. Snoddy and Ho-Shen Lin",
  title =        "Molecular simulations of {DD-peptidase}, a model
                 {\ss}-lactam-binding protein: {Synergy} between {X}-ray
                 crystallography and computational chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "635--644",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "fmi",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SCN,
  author =       "Martin Saunders",
  title =        "Searching for conformers of nine- to twelve-ring
                 hydrocarbons on the {MM2} and {MM3} energy surfaces:
                 {Stochastic} search for interconversion pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "645--663",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Aleman:1991:NSE,
  author =       "Carlos Alem{\'a}n and Enric I. Canela and Rafael
                 Franco and Modesto Orozco",
  title =        "A new strategy for the evaluation of force parameters
                 from quantum mechanical computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "664--674",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szafran:1991:PSP,
  author =       "Miroslaw Szafran and Jacek Koput",
  title =        "{PM3} study of the proton affinities of 2-, 3-, and
                 4-monosubstituted pyridines in the gas phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "675--680",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kantola:1991:ABP,
  author =       "Angelina Kantola and Hugo O. Villar and Gilda H.
                 Loew",
  title =        "Atom based parametrization for a conformationally
                 dependent hydrophobic index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "681--689",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Barclay:1991:MCP,
  author =       "V. J. Barclay and James S. Wright",
  title =        "{MRD--CI} potential surfaces using balanced basis
                 sets. {VI}. {Correlation} of bond order with bond
                 function composition for first-row diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "690--696",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:BFC,
  author =       "James S. Wright and V. J. Barclay",
  title =        "Bond functions, covalent potential curves, and the
                 basis set superposition error",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "697--704",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TAM,
  author =       "Gustavo A. Arteca and Alfonso Hern{\'a}ndez-Laguna and
                 Juan J. R{\'a}ndez and Yves G. Smeyers and Paul G.
                 Mezey",
  title =        "A topological analysis of molecular electrostatic
                 potential on {van der Waals} surfaces for histamine and
                 4-substituted derivatives as {H$_2$}-receptor
                 agonists",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "705--716",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shiratori:1991:PCB,
  author =       "Yasuhiko Shiratori and Setsuko Nakagawa",
  title =        "Parametrization of calcium binding site in proteins
                 and molecular dynamics simulation on phospholipase
                 {A$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "717--730",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lagant:1991:UUR,
  author =       "Philippe Lagant and Philippe Derreumaux and Gerard
                 Vergoten and Warner Peticolas",
  title =        "The use of ultraviolet resonance {Raman} intensities
                 to test proposed molecular force fields for nucleic
                 acid bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "731--741",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fagerburg:1991:CAI,
  author =       "David R. Fagerburg",
  title =        "Comparison of {AM1} and ab initio calculation of the
                 carbon-carbon bond rotation in ethylene glycol
                 diacetate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "742--745",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1991:GSM,
  author =       "Huajun Wang",
  title =        "Grid-search molecular accessible surface algorithm for
                 solving the protein docking problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "746--750",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ignacio:1991:ABS,
  author =       "Edgar W. Ignacio and H. Bernhard Schlegel",
  title =        "On the additivity of basis set effects in some simple
                 fluorine containing systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "751--760",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:EHS,
  author =       "Robert W. Williams and Alfred H. Lowrey",
  title =        "Effects of hydration on scale factors for ab initio
                 force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "761--777",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Aa,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "778--778",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "fmi",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Venuvanalingam:1991:PAC,
  author =       "P. Venuvanalingam and P. Thangavel",
  title =        "Parallel algorithm for the computation of
                 characteristic polynomials of chemical graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "779--783",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:DRC,
  author =       "F. M. Floris and J. Tomasi and J. L. Pascual Ahuir",
  title =        "Dispersion and repulsion contributions to the
                 solvation energy: {Refinements} to a simple
                 computational model in the continuum approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "784--791",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:HPH,
  author =       "Santiago Olivella and Jos{\'e} Salvador",
  title =        "The half-projected {Hartree--Fock} model for computing
                 thermally ``forbidden'' pericyclic reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "792--802",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guo:1991:ASI,
  author =       "Yufei Guo and M. A. Whitehead",
  title =        "An alternative self-interaction correction in the
                 generalized exchange local-density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "803--810",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fulscher:1991:SCN,
  author =       "M. P. F{\"u}lscher and E. L. Mehler",
  title =        "Self-consistent, nonorthogonal group function
                 approximation. {III}. {Approaches} for modeling
                 intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "811--828",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hlavacek:1991:MSC,
  author =       "Jan Hlav{\'a}{\v{c}}ek and V{\'a}clav Mat{\u{e}}jka
                 and Petr {\v{C}}{\'a}rsky",
  title =        "{MM2} study on the conformation of {$N$}-acetyl-
                 {L}-amino acid {$N$'}-methylamides with aliphatic side
                 chain and their {N$^\alpha$}-methyl derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "829--838",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CER,
  author =       "Ingrid Pettersson and Klaus Gundertofte",
  title =        "Conformational energies and rotational barriers in
                 3-methyl-1-butene and 1-butene: an ab initio and
                 molecular mechanics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "839--843",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schnur:1991:DIS,
  author =       "Dora M. Schnur and Mark V. Grieshaber and J. Phillip
                 Bowen",
  title =        "Development of an internal searching algorithm for
                 parameterization of the {MM2\slash MM3} force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "844--849",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MOS,
  author =       "Carol A. Venanzi and Christopher Plant and Thomas J.
                 Venanzi",
  title =        "A molecular orbital study of amiloride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "850--861",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wu:1991:STS,
  author =       "C. S. Wu and W. C. Neely and S. D. Worley",
  title =        "A semiempirical theoretical study of the molecular
                 interaction of cocaine with the biological substrate
                 glycine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "862--867",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1991:VAC,
  author =       "Huajun Wang and Cyrus Levinthal",
  title =        "A vectorized algorithm for calculating the accessible
                 surface area of macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "868--871",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vazquez:1991:MMS,
  author =       "Saulo A. V{\'a}zquez and Miguel A. R{\'\i}os and Luis
                 Carballeira",
  title =        "A molecular mechanics study of conformational trends
                 in simple alcohols and ethers. {Part I}: {Geometric}
                 trends",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "872--879",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CSM,
  author =       "G. A. Crowder and G. O. Carlisle",
  title =        "Conformational studies of 2-methylbutyronitrile and
                 3-methyl-1-pentyne by vibrational spectroscopy and
                 molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "880--884",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Suto:1991:PCA,
  author =       "Elisabete Suto and M. M. C. Ferreira and Roy E.
                 Bruns",
  title =        "Principal component analysis of dipole moment
                 derivative signs of chloroform",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "885--890",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meng:1991:DMT,
  author =       "Elaine C. Meng and Richard A. Lewis",
  title =        "Determination of molecular topology and atomic
                 hybridization states from heavy atom coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "891--898",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Charifson:1991:FEC,
  author =       "Paul S. Charifson and Richard G. Hiskey and Lee G.
                 Pedersen and Lee F. Kuyper",
  title =        "Free energy calculations on calcium and magnesium
                 complexes: {Protein} and phospholipid model systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "899--908",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120717",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:DBS,
  author =       "Malcolm E. Davis and J. Andrew McCammon",
  title =        "Dielectric boundary smoothing in finite difference
                 solutions of the {Poisson} equation: an approach to
                 improve accuracy and convergence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "909--912",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120718",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "fmi",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferenczy:1991:CDD,
  author =       "Gy{\"o}rgy G. Ferenczy",
  title =        "Charges derived from distributed multipole series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "913--917",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alard:1991:DCS,
  author =       "Philippe Alard and Shoshana J. Wodak",
  title =        "Detection of cavities in a set of interpenetrating
                 spheres",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "918--922",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sargent:1991:BSG,
  author =       "Andrew L. Sargent and Michael B. Hall",
  title =        "Basis sets for geometry optimizations of second-row
                 transition metal inorganic and organometallic
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "923--933",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alagona:1991:FFP,
  author =       "Giuliano Alagona and Caterina Ghio and Claudio
                 Pratesi",
  title =        "Force field parameters for molecular mechanical
                 simulation of dehydroamino acid residues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "934--942",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hooft:1991:IUM,
  author =       "Rob W. W. Hooft and Jan A. Kanters and Jan Kroon",
  title =        "Implementation and use of the method of prudent ascent
                 in conformational analysis using molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "943--947",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Coolidge:1991:CMV,
  author =       "Michael B. Coolidge and John E. Marlin and James J. P.
                 Stewart",
  title =        "Calculations of molecular vibrational frequencies
                 using semiempirical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "948--952",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CCC,
  author =       "C. Kozmutza and E. Kapuy",
  title =        "Counterpoise corrected calculations at the correlated
                 level: a simplified method using {LMOs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "953--958",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Richard:1991:QCM,
  author =       "Ann M. Richard",
  title =        "Quantitative comparison of molecular electrostatic
                 potentials for structure-activity studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "959--969",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:COP,
  author =       "Milan Randi{\'c}",
  title =        "On computation of optimal parameters for multivariate
                 analysis of structure-property relationship",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "970--980",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rashin:1991:NMC,
  author =       "Alexander A. Rashin and Joseph Malinsky",
  title =        "New method for the computation of ionic distribution
                 around rod-like polyelectrolytes with the helical
                 distribution of charges. {I}. {General} approach and a
                 nonlinearized {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "981--993",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Maye:1991:HGP,
  author =       "P. V. Maye and C. A. Venanzi",
  title =        "Host-guest preorganization and complementarity: a
                 molecular mechanics and molecular dynamics study of
                 cation complexes of a cyclic urea-anisole spherand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "994--1007",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:ASA,
  author =       "Shahul H. Nilar",
  title =        "Applications of the simulated annealing method to
                 intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1008--1013",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hu:1991:VGM,
  author =       "Xiche Hu and William L. Hase and Tony Pirraglia",
  title =        "Vectorization of the general {Monte Carlo} classical
                 trajectory program {VENUS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1014--1024",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CAS,
  author =       "Gilles Klopman and Shaomeng Wang",
  title =        "A computer automated structure evaluation {(CASE)}
                 approach to calculation of partition coefficient",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1025--1032",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stouch:1991:SLC,
  author =       "Terry R. Stouch and Keith B. Ward and Amanda Altieri
                 and Arnold T. Hagler",
  title =        "Simulations of lipid crystals: {Characterization} of
                 potential energy functions and parameters for lecithin
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1033--1046",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "fmi",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Teixeira-Dias:1991:CBI,
  author =       "J. J. C. Teixeira-Dias and R. Fausto and L. A. E.
                 Batista de Carvalho",
  title =        "The {C$_\alpha$\bond{}C} internal rotation in
                 $\alpha$-alkyl substituted carbonyls and thiocarbonyls:
                 {CH(CH$_3$)$_2$C (\doublebond{}X) Y H (X,
                 Y\doublebond{}O or S)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1047--1057",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Horn:1991:PTE,
  author =       "Hans Horn and Horst Wei{\ss} and Marco H{\'a}ser and
                 Michael Ehrig and Reinhart Ahlrichs",
  title =        "Prescreening of two-electron integral derivatives in
                 {SCF} gradient and {Hessian} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1058--1064",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vonFreyberg:1991:ESA,
  author =       "Berthold von Freyberg and Werner Braun",
  title =        "Efficient search for all low energy conformations of
                 polypeptides by {Monte Carlo} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1065--1076",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Silla:1991:GID,
  author =       "Estanislao Silla and I{\~n}aki Tu{\~n}{\'o}n and Juan
                 Luis Pascual-Ahuir",
  title =        "{GEPOL}: an improved description of molecular surfaces
                 {II}. {Computing} the molecular area and volume",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1077--1088",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lehd:1991:GPO,
  author =       "Michael Lehd and Frank Jensen",
  title =        "A general procedure for obtaining wave functions
                 obeying the virial theorem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1089--1096",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kato:1991:SSB,
  author =       "Hiroshi Kato and Eishi Tanaka",
  title =        "Stabilities of small {Be$_n$} and {B$_n$} clusters ($4
                 \leq n \leq 8$) by vibrational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1097--1109",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goodman:1991:USS,
  author =       "Jonathan M. Goodman and W. Clark Still",
  title =        "An unbounded systematic search of conformational
                 space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1110--1117",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:NST,
  author =       "T. J. N. Brown and R. B. Mallion and P. Pollak and
                 Branca R. M. de Castro and J. A. N. F. Gomes",
  title =        "The number of spanning trees in
                 {Buckminsterfullerene}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1118--1124",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bartolotti:1991:LRN,
  author =       "Libero J. Bartolotti and Lee G. Pedersen and Paul S.
                 Charifson",
  title =        "Long range nonbonded attractive constants for some
                 charged atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1125--1128",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MGH,
  author =       "Mark Froimowitz",
  title =        "Molecular geometries and heats of formation of
                 {C$_{60}$} and {C$_{70}$} as computed by {MM2-87}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1129--1133",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jones:1991:TKI,
  author =       "Jeffrey P. Jones and Jeffrey L. Urbauer",
  title =        "Theoretical kinetic isotope effects for the hydride
                 transfer from formate to carbon dioxide: a comparison
                 of theory with experiment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1134--1141",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kabir:1991:ISP,
  author =       "Shahrzad Kabir and Anne-Marie Sapse",
  title =        "An ab initio study of the proton affinities of some
                 heteroatomic rings: {Imidazole}, oxazole, and
                 thiazole",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1142--1146",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zahradnik:1991:SSV,
  author =       "Rudolf Zahradn{\'\i}k and V. Balaji and Josef Michl",
  title =        "An {SCF} study of 10-vertex and 12-vertex boranes and
                 heteroboranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1147--1156",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SVE,
  author =       "James J. P. Stewart and Michael B. Coolidge",
  title =        "Semiempirical vibrational and electronic structures of
                 {C$_{60}$} and {C$_{70}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1157--1162",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Ab,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1163--1163",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "fmi",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MCS,
  author =       "Angels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch and
                 Antonio Oliva and Juan Bertr{\'a}n",
  title =        "A {Monte Carlo} simulation of free energy
                 relationships for the electron transfer reaction
                 between {Fe$^+$} and {Fe$^{2+}$} in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1165--1171",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{delaVega:1991:ASF,
  author =       "J. M. Garc{\'\i}a de la Vega and B. Miguel",
  title =        "Approximate {STO} functions for the first-row
                 transition metal atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1172--1181",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bodor:1991:PPC,
  author =       "Nicholas Bodor and Ming-Ju Huang",
  title =        "Predicting partition coefficients for isomeric
                 diastereoisomers of some tripeptide analogs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1182--1186",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TAT,
  author =       "S. L. Price and C. H. Faerman and C. W. Murray",
  title =        "Toward accurate transferable electrostatic models for
                 polypeptides: a distributed multipole study of blocked
                 amino acid residue charge distributions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1187--1197",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:VAR,
  author =       "Gustavo A. Arteca and Naomi D. Grant and Paul G.
                 Mezey",
  title =        "Variable atomic radii based on some approximate
                 configurational invariance and transferability
                 properties of the electron density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1198--1210",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kakkar:1991:URE,
  author =       "Rita Kakkar and Vibha Walia",
  title =        "Unimolecular rearrangements of ethylnitrene: an
                 exploratory theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1211--1216",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jones:1991:ALA,
  author =       "Herbert W. Jones",
  title =        "Analytic {L{\"o}wdin} alpha-function method for
                 two-center electron-repulsion integrals over
                 {Slater}-type orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1217--1222",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holmes:1991:ASC,
  author =       "Mark H. Holmes and Jonathan Bell",
  title =        "The application of symbolic computing to chemical
                 kinetic reaction schemes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1223--1231",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cieplak:1991:UEP,
  author =       "Piotr Cieplak and Peter Kollman",
  title =        "On the use of electrostatic potential derived charges
                 in molecular mechanics force fields. {The} relative
                 solvation free energy of cis- and
                 trans-{$N$}-methyl-acetamide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1232--1236",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Neto:1991:FTD,
  author =       "J. J. Soares Neto and Jan Linderberg",
  title =        "A fully three-dimensional finite element method
                 calculation for the vibrational levels of {H$_2$O} and
                 {D$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1237--1242",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:GIP,
  author =       "X. Liu and D. J. Klein",
  title =        "The graph isomorphism problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1243--1251",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:GCC,
  author =       "X. Liu and D. J. Klein and T. G. Schmalz and W. A.
                 Seitz",
  title =        "Generation of carbon-cage polyhedra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1252--1259",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MBC,
  author =       "D. J. Klein and X. Liu",
  title =        "Many-body conjugated-circuit computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1260--1264",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SAC,
  author =       "X. Liu and D. J. Klein and W. A. Seitz and T. G.
                 Schmalz",
  title =        "Sixty-atom carbon cages",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1265--1269",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mertz:1991:VPA,
  author =       "John E. Mertz and Douglas J. Tobias and Charles L.
                 {Brooks III} and U. C. Singh",
  title =        "Vector and parallel algorithms for the molecular
                 dynamics simulation of macromolecules on shared-memory
                 computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1270--1277",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brewster:1991:RBI,
  author =       "Marcus E. Brewster and Ming-Ju Huang and James J.
                 Kaminski and Emil Pop and Nicholas Bodor",
  title =        "Reactivity of biologically important reduced
                 pyridines. {VIII}. {A} semiempirical {(AM1)} study of
                 the oxidation of
                 3-substituted-1-methyl-1,4-dihydropyridines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1278--1282",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121017",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "fmi",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Perrot:1992:MPR,
  author =       "G. Perrot and B. Cheng and K. D. Gibson and J. Vila
                 and K. A. Palmer and A. Nayeem and B. Maigret and H. A.
                 Scheraga",
  title =        "{MSEED}: a program for the rapid analytical
                 determination of accessible surface areas and their
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "1--11",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yahiro:1992:VPAa,
  author =       "Shuichi Yahiro and Yasuhiko Gondo",
  title =        "A vector processing algorithm of auxiliary integral
                 evaluation for two-electron {Gaussian} integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "12--16",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szombathely:1992:SAI,
  author =       "M. V. Szombathely and P. Br{\"a}uer and M. Jaroniec",
  title =        "The solution of adsorption integral equations by means
                 of the regularization method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "17--32",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sun:1992:CSE,
  author =       "Yaxiong Sun and Peter A. Kollman",
  title =        "Conformational sampling and ensemble generation by
                 molecular dynamics simulations: 18-{Crown}-6 as a test
                 case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "33--40",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CDG,
  author =       "David A. Wertz and Chen-Xi Shi and Carol A. Venanzi",
  title =        "A comparison of distance geometry and molecular
                 dynamics simulation techniques for conformational
                 analysis of $\beta$-cyclodextrin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "41--56",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kontoyianni:1992:IMMa,
  author =       "Maria Kontoyianni and Andrew J. Hoffman and J. Phillip
                 Bowen",
  title =        "Ab initio and molecular mechanics calculations on
                 imine derivatives: a study of the rotational barriers
                 and the development of {MM2} parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "57--65",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sines:1992:KEM,
  author =       "Jacqueline J. Sines and J. Andrew McCammon and Stuart
                 A. Allison",
  title =        "Kinetic effects of multiple charge modifications in
                 enzyme-substrate reactions: {Brownian} dynamics
                 simulations of {Cu}, {Zn} superoxide dismutase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "66--69",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ziegler:1992:EME,
  author =       "T. Ziegler and G. L. Gutsev",
  title =        "On the evaluation of molecular electron affinities by
                 approximate density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "70--75",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zachmann:1992:TAC,
  author =       "Carl-Dieter Zachmann and Wolfgang Heiden and Micheal
                 Schlenkrich and J{\"u}rgen Brickmann",
  title =        "Topological analysis of complex molecular surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "76--84",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1992:EST,
  author =       "Jian Li and Paulo Correa {De Mello} and Karl Jug",
  title =        "Extension of {SINDO1} to transition metal compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "85--92",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1992:ASO,
  author =       "Jian Li and Karl Jug",
  title =        "Application of {SINDO1} to organo-transition metal
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "93--101",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dowd:1992:CAT,
  author =       "Michael K. Dowd and Peter J. Reilly and Alfred D.
                 French",
  title =        "Conformational analysis of trehalose disaccharides and
                 analogues using {MM3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "102--114",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CSE,
  author =       "F. J. Olivares del Valle and M. A. Aguilar",
  title =        "Correlation and solvation effects. {IV}. {A}
                 systematic analysis of the influence of cavity size and
                 shape on solvation properties in the polarizable
                 continuum model with electron correlation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "115--134",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alvarez-Collado:1992:NSM,
  author =       "J. R. Alvarez-Collado and Robert J. Buenker",
  title =        "On the numerical solution of the multidimensional
                 vibrational time-independent {Schroedinger} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "135--141",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Speis:1992:BSC,
  author =       "Martin Speis and Volker Buss",
  title =        "Basis set and correlation energy dependence of
                 geometry and harmonic frequencies of difluoroethane,
                 {CHF$_2$CH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "142--147",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sousa:1992:RAN,
  author =       "C. Sousa and J. Rubio and F. Illas",
  title =        "Reliability of atomic natural orbital basis sets in
                 calculations involving pseudopotentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "148--154",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carbo:1992:CAP,
  author =       "Ramon Carbo and Llu{\'\i}s Molino and Blanca
                 Calabuig",
  title =        "A concurrent algorithm for parallel calculation of
                 eigenvalues and eigenvectors of real symmetric
                 matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "155--159",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luthi:1992:CGP,
  author =       "Hans P. L{\"u}thi and John E. Mertz and Martin W.
                 Feyereisen and Jan E. Alml{\"o}f",
  title =        "A coarse-grain parallel implementation of the direct
                 {SCF} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "160--164",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Breidung:1992:SIS,
  author =       "J{\"u}rgen Breidung and Walter Thiel",
  title =        "A systematic ab initio study of the group {V}
                 trihalides {MX$_3$} and pentahalides {MX$_5$ (M = P Bi,
                 X = F I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "165--176",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Seminario:1992:CSR,
  author =       "Jorge M. Seminario and Monica C. Concha and Peter
                 Politzer",
  title =        "Calculated structures and relative stabilities of
                 furoxan, some 1,2-dinitrosoethylenes and other
                 isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "177--182",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:IES,
  author =       "Ruifeng Liu and Peter Pulay",
  title =        "Ab initio evidence for the stepwise mechanism of the
                 {McLafferty} rearrangement of the butanal radical
                 cation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "183--186",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1992:NRL,
  author =       "Yubin Wang and Zhenyi Wen and Zhiyong Zhang and Quishi
                 Du",
  title =        "New realization of loop driven direct {CI}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "187--198",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luzhkov:1992:MMQ,
  author =       "V. Luzhkov and A. Warshel",
  title =        "Microscopic models for quantum mechanical calculations
                 of chemical processes in solutions: {LD\slash AMPAC}
                 and {SCAAS\slash AMPAC} calculations of solvation
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "199--213",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guida:1992:PCS,
  author =       "Wayne C. Guida and Regine S. Bohacek and Mark D.
                 Erion",
  title =        "Probing the conformational space available to
                 inhibitors in the thermolysin active site using {Monte
                 Carlo}\slash energy minimization techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "214--228",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:OEC,
  author =       "George P. Ford and Bingze Wang",
  title =        "The optimized ellisoidal cavity and its application to
                 the self-consistent reaction field calculation of
                 hydration energies of cations and neutral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "229--239",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:GOC,
  author =       "Jon Baker",
  title =        "Geometry optimization in {Cartesian} coordinates:
                 {Constrained} optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "240--253",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goldstein:1992:BRB,
  author =       "Elisheva Goldstein",
  title =        "Book Review: {{\booktitle{Algorithms for chemists}},
                 by Jure Zupan, Wiley, New York, 1989, pp. 290. Price:
                 \$120.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "254--254",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Varnali:1992:BRB,
  author =       "Tereza Varnali",
  title =        "Book Review: {{\booktitle{Computational chemistry
                 using the P.C.}}, by Donald W. Rogers, VCH Publishers,
                 Inc., New York, 1990. pp. 224. Price: \$55.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "254--255",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PPD,
  author =       "Jan L. M. Dillen",
  title =        "{PEFF}: a program for the development of empirical
                 force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "257--267",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PRO,
  author =       "T. C. Chang",
  title =        "{Pauli} repulsion in the open shell species {BeH} and
                 {Co$^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "268--274",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Forner:1992:DSD,
  author =       "Wolfgang F{\"o}rner",
  title =        "{Davydov} soliton dynamics: {Initial} state, boundary
                 conditions, and numerical procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "275--313",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sustmann:1992:AID,
  author =       "Reiner Sustmann and Willi Sicking and Helmut Quast",
  title =        "Analysis of an intermediate in a 1,3-dipolar
                 cycloaddition of methylsulfonyl azide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "314--317",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schaumberger:1992:CDP,
  author =       "M. Schaumberger and J. K{\"o}hler",
  title =        "Charge distributions of phosphorylcholine and its
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "318--328",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmer:1992:SGC,
  author =       "Kathleen A. Palmer and Harold A. Scheraga",
  title =        "Standard-geometry chains fitted to {X}-ray derived
                 structures: {Validation} of the rigid-geometry
                 approximation. {II}. {Systematic} searches for short
                 loops in proteins: {Applications} to bovine pancreatic
                 ribonuclease {A} and human lysozyme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "329--350",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:ECS,
  author =       "Gordon M. Crippen",
  title =        "Exploring the conformation space of cycloalkanes by
                 linearized embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "351--361",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:FEP,
  author =       "David M. Ferguson and David A. Pearlman and William C.
                 Swope and Peter A. Kollman",
  title =        "Free energy perturbation calculations involving
                 potential function changes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "362--370",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tasi:1992:RMA,
  author =       "Gyula Tasi and Imre Kiricsi and Horst F{\"o}rster",
  title =        "Representation of molecules by atomic charges: a new
                 population analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "371--379",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shoichet:1992:MDU,
  author =       "Brian K. Shoichet and Irwin D. Kuntz and Dale L.
                 Bodian",
  title =        "Molecular docking using shape descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "380--397",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{deRijdt:1992:MCV,
  author =       "Jeanne G. C. M. van Duijneveldt-van de Rijdt and Frans
                 B. van Duijneveldt",
  title =        "Methods for the calculation of {V$_{oh}$} in {OH O}
                 hydrogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "399--407",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kendrick:1992:IMM,
  author =       "John Kendrick and Elizabeth Robson and Sara McIntyre",
  title =        "Ab initio and molecular mechanics study of $n$-phenyl
                 phthalimide and its crystal structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "408--413",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kindermann:1992:PQM,
  author =       "S. Kindermann and E. Michel and P. Otto",
  title =        "Parallelization of quantum mechanical integral
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "414--422",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:VII,
  author =       "Mustafa R. Ibrahim and Michael B{\"u}hl and Reinhard
                 Knab and Paul von Ragu{\'e} Schleyer",
  title =        "Vinyloxyborane and its isomers. {An} ab initio study
                 of the {C$_2$H$_5$BO} potential energy surface, the
                 barrier to 1,3-shifts in $\beta$-ketoboranes, and the
                 mechanism of the carbonylation reaction of boranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "423--428",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hermans:1992:PFE,
  author =       "Jan Hermans and R. H. Yun and Amil G. Anderson",
  title =        "Precision of free energies calculated by molecular
                 dynamics simulations of peptides in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "429--442",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rey:1992:EAR,
  author =       "Antonio Rey and Jeffrey Skolnick",
  title =        "Efficient algorithm for the reconstruction of a
                 protein backbone from the $\alpha$-carbon coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "443--456",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hirao:1992:FFS,
  author =       "K. Hirao and K. Mogi",
  title =        "Floating functions satisfying the {Hellmann--Feynman
                 Theorem}: single floating scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "457--467",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dunn:1992:RSS,
  author =       "William J. {Dunn III} and Peter I. Nagy",
  title =        "Relative {$\log P$} and solution structure for small
                 organic solutes in the chloroform\slash water system
                 using {Monte Carlo} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "468--477",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CAA,
  author =       "Michael Sabio and Sid Topiol",
  title =        "A conformational analysis of
                 3'-azido-3'-deoxythymidine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "478--491",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dixon:1992:ACC,
  author =       "Steven L. Dixon and Peter C. Jurs",
  title =        "Atomic charge calculations for quantitative
                 structure--property relationships",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "492--504",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meng:1992:ADG,
  author =       "Elaine C. Meng and Brian K. Shoichet and Irwin D.
                 Kuntz",
  title =        "Automated docking with grid-based energy evaluation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "505--524",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CIS,
  author =       "David M. Ferguson and Ian R. Gould and William A.
                 Glauser and Stefan Schroeder and Peter A. Kollman",
  title =        "Comparison of ab initio, semiempirical, and molecular
                 mechanics calculations for the conformational analysis
                 of ring systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "525--532",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janak:1992:PCPa,
  author =       "J. F. Janak and P. C. Pattnaik",
  title =        "Protein calculations on parallel processors. {I}.
                 {Parallel} algorithm for the potential energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "533--538",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klopmand:1992:BRB,
  author =       "Gilles Klopmand",
  title =        "Book Review: {{\booktitle{Concepts and applications of
                 molecular similarity}}, by Mark A. Johnson and Gerald
                 M. Maggiora, eds., John Wiley \& Sons, New York, 1990,
                 393 pp. Price: \$65.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "539--540",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "fmi",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Peyman:1992:MRP,
  author =       "Anusch Peyman and Hans-Dieter Beckhaus",
  title =        "Modeling a reaction path by molecular mechanics:
                 {Dimerization} of carbon free radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "541--550",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meier:1992:ICM,
  author =       "Ulrich Meier and Christoph {Van W{\"u}llen} and
                 Michael Schindler",
  title =        "Ab initio calculation of magnetic properties by the
                 ``direct'' {IGLO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "551--559",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurita:1992:CAH,
  author =       "Yasuyuki Kurita and Chiyozo Takayama and Mitsuru
                 Sasaki",
  title =        "Conformational analysis of 4
                 h-1,3,2-benzodioxaphosphorin 2-sulfides with ab initio
                 molecular orbital calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "560--564",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Peishoff:1992:IDG,
  author =       "Catherine E. Peishoff and J. Scott Dixon",
  title =        "Improvements to the distance geometry algorithm for
                 conformational sampling of cyclic structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "565--569",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vasquez:1992:LIS,
  author =       "Desiderio A. Vasquez",
  title =        "Locally implicit solution of a reaction-diffusion
                 system with stiff kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "570--578",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Snow:1992:PSA,
  author =       "Mark E. Snow",
  title =        "Powerful simulated-annealing algorithm locates global
                 minimum of protein-folding potentials from multiple
                 starting conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "579--584",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Swope:1992:AEE,
  author =       "William C. Swope and David M. Ferguson",
  title =        "Alternative expressions for energies and forces due to
                 angle bending and torsional energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "585--594",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:KRH,
  author =       "Sang Yeon Lee and Yoon Sup Lee",
  title =        "{Kramers}' restricted {Hartree--Fock} method for
                 polyatomic molecules using ab initio relativistic
                 effective core potentials with spin--orbit operators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "595--601",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kozlowski:1992:MMI,
  author =       "Pawel M. Kozlowski and Ludwik Adamowicz",
  title =        "Multicenter and multiparticle integrals for explicitly
                 correlated {Cartesian} {Gaussian}-type functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "602--613",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tong:1992:ARE,
  author =       "Weida Tong and Hongping Ye and Ding Rong and Valerian
                 T. D'Souza",
  title =        "Artificial redox enzymes. {II}. {A} computational
                 chemistry study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "614--621",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stouch:1992:CDE,
  author =       "T. R. Stouch and Donald E. Williams",
  title =        "Conformational dependence of electrostatic potential
                 derived charges of a lipid headgroup:
                 {Glycerylphosphorylcholine}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "622--632",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sygula:1992:PRI,
  author =       "Andrzej Sygula and Peter W. Rabideau",
  title =        "Pathways for ring inversion in 9,
                 10-dihydroanthracene, 9, 10-dihydrophenanthrene, and 7,
                 12-dihydropleiadene: {Combined} molecular orbital and
                 molecular mechanics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "633--639",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smith:1992:SSA,
  author =       "Douglas A. Smith and Charles W. {Ulmer II} and Matthew
                 J. Gilbert",
  title =        "Structural studies of aromatic amines and the {DNA}
                 intercalating compounds {m-AMSA} and {o-AMSA}:
                 {Comparison} of {MNDO}, {AM1}, and {PM3} to
                 experimental and ab initio results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "640--650",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PPC,
  author =       "Mihaly Mezei",
  title =        "Polynomial path for the calculation of liquid state
                 free energies from computer simulations tested on
                 liquid water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "651--656",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kontoyianni:1992:IMMb,
  author =       "Maria Kontoyianni and J. Phillip Bowen",
  title =        "An ab initio and molecular mechanical investigation of
                 ureas and amide derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "657--666",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wunz:1992:NFE,
  author =       "Timothy P. Wunz",
  title =        "Nucleoside free energy perturbation calculations:
                 {Mutation} of purine-to-pyrimidine and
                 pyrimidine-to-purine nucleosides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "667--673",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "fmi",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rinaldi:1992:FGO,
  author =       "Daniel Rinaldi and Jean-Louis Rivail and Noureddine
                 Rguini",
  title =        "Fast geometry optimizationin self-cosistent reaction
                 field computations on solvated molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "675--680",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frau:1992:TCL,
  author =       "J. Frau and J. Donoso and F. Mu{\~n}oz and F.
                 Garc{\'\i}a Blanco",
  title =        "Theoretical calculations of $\beta$-lactam
                 antibiotics. {III}. {AM1}, {MNDO}, and {MINDO/3}
                 calculations of hydrolysis of $\beta$-lactam compound
                 (azetidin-2-one ring)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "681--692",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morley:1992:DMH,
  author =       "S. D. Morley and D. E. Jackson and M. R. Saunders and
                 J. G. Vinter",
  title =        "{DMC}: a multifunctional hybrid dynamics\slash {Monte
                 Carlo} simulation algorithm for the evaluation of
                 conformational space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "693--703",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alex:1992:MSE,
  author =       "Alexander Alex and Timothy Clark",
  title =        "{MO}-Studies of enzyme reaction mechanisms. {I}.
                 {Model} molecular orbital study of the cleavage of
                 peptides by carboxypeptidase {A}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "704--717",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:EIR,
  author =       "Charles W. Bock and Alexander V. Abramenkov and George
                 R. {De Mar{\'e}} and Yurii N. Panchenko",
  title =        "Effective internal rotation potential energy function
                 of acryloyl fluoride, {CH$_2$CHCFO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "718--721",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fernandez:1992:TSS,
  author =       "Berta Fern{\'a}ndez and Saulo A. V{\'a}zquez and
                 Miguel A. R{\'\i}os",
  title =        "Theoretical study of some nitriles: {Intramolecular}
                 hydrogen bonds and anomeric effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "722--729",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1992:CAF,
  author =       "Andrew R. Leach and Irwin D. Kuntz",
  title =        "Conformational analysis of flexible ligands in
                 macromolecular receptor sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "730--748",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Merz:1992:ALD,
  author =       "Kenneth M. {Merz Jr.}",
  title =        "Analysis of a large data base of electrostatic
                 potential derived atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "749--767",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luty:1992:EEC,
  author =       "Brock A. Luty and Malcolm E. Davis and J. Andrew
                 McCammon",
  title =        "Electrostatic energy calculations by a
                 {Finite}-difference method: {Rapid} calculation of
                 charge--solvent interaction energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "768--771",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zheng:1992:CPH,
  author =       "Ya-Jun Zheng and Scott M. {Le Grand} and Kenneth M.
                 {Merz Jr.}",
  title =        "Conformational preferences for hydroxyl groups in
                 substituted tetrahydropyrans",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "772--791",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:BRB,
  author =       "Milan Randi{\'c}",
  title =        "Book Review: {{\booktitle{Computational chemical graph
                 theory}}, Dennis H. Rouvray, ed., Nova Science
                 Publisher, Inc., New York, 1990, 331 pp. ISBN
                 0-947143-84-5. Price: \$72.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "792--792",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "fmi",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Knapp:1992:LTD,
  author =       "E. W. Knapp",
  title =        "Long time dynamics of a polymer with rigid body
                 monomer units relating to a protein model: {Comparison}
                 with the rouse model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "793--798",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fausto:1992:CAC,
  author =       "R. Fausto and L. A. E. {Batista De Carvalho} and J. J.
                 C. Teixeira-Dias",
  title =        "Conformational analysis of carbonyl and thiocarbonyl
                 ethyl esters: the {PHC(X) (X, Y = O or S)} internal
                 rotation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "799--809",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baeza:1992:SAT,
  author =       "J. J. Baeza Baeza and G. Ramis Ramos and F. P{\'e}rez
                 Pl{\'a}",
  title =        "Stiffness-Adaptive {Taylor} method for the integration
                 of non-stiff and stiff kinetic models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "810--820",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Marti:1992:VSE,
  author =       "Josep Mart{\'\i} and Agust{\'\i} Lled{\'o}s and Juan
                 Bertr{\'a}n and Miquel Duran",
  title =        "Vibrational {Stark} effect: {Theoretical}
                 determination through the semiempirical {AM1} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "821--829",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferenczy:1992:NFS,
  author =       "Gy{\"o}rgy G. Ferenczy and Jean-Louis Rivail and
                 P{\'e}ter R. Surj{\'a}n and G{\'a}bor
                 N{\'a}ray-Szab{\'o}",
  title =        "{NDDO} fragment self-consistent field approximation
                 for large electronic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "830--837",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:HFO,
  author =       "Norman L. Allinger and Lawrence R. Schmitz and Ioan
                 Motoc and Charles Bender and Jan K. Labanowski",
  title =        "Heats of formation of organic molecules by {Ab Initio}
                 calculations: {Carboxylic} acids and esters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "838--841",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bonati:1992:MEP,
  author =       "L. Bonati and U. Cosentino and E. Fraschini and G.
                 Moro and D. Pitea",
  title =        "Molecular electrostatic potential of substituted
                 aromatic compounds: {Factors} affecting the differences
                 between {Ab Initio} and semiempirical results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "842--850",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vazquez:1992:MMS,
  author =       "Saulo A. V{\'a}zquez and Miguel A. R{\'\i}os and
                 Lu{\'\i}S Carballeira",
  title =        "Molecular mechanics study of conformational trends in
                 simple alcohols and ethers. {II}. {Intramolecular}
                 hydrogen bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "851--859",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rios:1992:SSC,
  author =       "Miguel A. R{\'\i}os and Jes{\'u}S Rodr{\'\i}guez",
  title =        "Semiempirical study of compounds with {O-H O}
                 intramolecular hydrogen bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "860--866",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Urbina-Villalba:1992:SSE,
  author =       "German Urbina-Villalba and Leonardo J. Rodriguez and
                 German R. Castro and Fernando Ruette",
  title =        "Semiempirical study of electronic and bonding
                 properties of cobalt silicide clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "867--873",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:TEL,
  author =       "Alice Chung-Phillips",
  title =        "Torsional energy levels and wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "874--882",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CAM,
  author =       "W. A. Sokalski and M. Shibata and R. Rein and R. L.
                 Ornstein",
  title =        "Cumulative atomic multipole moments complement any
                 atomic charge model to obtain more accurate
                 electrostatic properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "883--887",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Momany:1992:VGP,
  author =       "Frank A. Momany and Rebecca Rone",
  title =        "Validation of the general purpose {QUANTA{\reg}
                 3.2\slash CHARMm\reg} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "888--900",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cullen:1992:LEP,
  author =       "J. M. Cullen",
  title =        "Localized electron pair theory for the calculation of
                 ground state energies of large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "901--911",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hati:1992:EBB,
  author =       "Sanchita Hati and Dipankar Datta",
  title =        "Electronegativity and {Bader}'s bond critical point",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "912--918",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "fmi",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jonas:1992:TSOa,
  author =       "Volker Jonas and Gernot Frenking and Manfred T.
                 Reetz",
  title =        "Theoretical studies of organometallic compounds. {I}.
                 {All} electron and pseudopotential calculations of
                 {Ti(CH$_3$)$_n$Cl$_{4 - n}$ ($n = 0$--$4$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "919--934",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jonas:1992:TSOb,
  author =       "Volker Jonas and Gernot Frenking and Manfred T.
                 Reetz",
  title =        "Theoretical studies of organometallic compounds. {II}.
                 {All} electron and pseudopotential calculations of {M
                 (CH$_3$)$_n$Cl$_{4 - n}$ (M = C, Si, Ge, Sn, Pb; $n =
                 0$--$4$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "935--943",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roszak:1992:CMM,
  author =       "Szczepan Roszak and W. Andrzej Sokalski and Joyce J.
                 Kaufman",
  title =        "Correlated molecular and multicenter multipole moments
                 in ground and excited states from multiple reference
                 double-excitation configuration interaction
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "944--951",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Miyamoto:1992:SAV,
  author =       "Shuichi Miyamoto and Peter A. Kollman",
  title =        "{Settle}: an analytical version of the {SHAKE} and
                 {RATTLE} algorithm for rigid water models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "952--962",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gough:1992:DFH,
  author =       "Craig A. Gough and Stephen E. Debolt and Peter A.
                 Kollman",
  title =        "Derivation of fluorine and hydrogen atom parameters
                 using liquid simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "963--970",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Veenstra:1992:HTH,
  author =       "David L. Veenstra and David M. Ferguson and Peter A.
                 Kollman",
  title =        "How transferable are hydrogen parameters in molecular
                 mechanics calculations?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "971--978",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Westbrook:1992:MEP,
  author =       "John D. Westbrook and Ronald M. Levy and Karsten
                 Krogh-Jespersen",
  title =        "Molecular electrostatic potentials and partial atomic
                 charges from correlated wave functions: {Applications}
                 to the electronic ground and excited states of
                 3-methylindole",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "979--989",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:REC,
  author =       "John J. Houser and Gilles Klopman",
  title =        "Rapid estimation of charge distribution. {II}.
                 {Heteroatoms}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "990--996",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schleyer:1992:DCP,
  author =       "Paul von Ragu{\'e} Schleyer and Jos{\'e} Walkimar {De
                 M. Carneiro}",
  title =        "Does {CH} prefer a {C$_{2v}$} rather than a {C$_s$}
                 structure?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "997--1003",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morrison:1992:EKT,
  author =       "Robert C. Morrison and Guanghua Liu",
  title =        "Extended {Koopmans}' theorem: {Approximate} ionization
                 energies from {MCSCF} wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "1004--1010",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kumar:1992:WHA,
  author =       "Shankar Kumar and John M. Rosenberg and Djamal Bouzida
                 and Robert H. Swendsen and Peter A. Kollman",
  title =        "{THE} weighted histogram analysis method for
                 free-energy calculations on biomolecules. {I}. {The}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "1011--1021",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lin:1992:MDD,
  author =       "S. L. Lin and J. Mellor-Crummey and B. M. Pettitt and
                 G. N. {Phillips Jr.}",
  title =        "Molecular dynamics on a distributed-memory
                 multiprocessor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "1022--1035",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
  remark =       "Describes work on Intel i860 system.",
  xxauthor =     "S. L. Lin and J. Mellor-Crummey and B. Montgomery
                 Pettitt and G. N. {Phillips, Jr.}",
}

@Article{Anonymous:1992:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "fmi",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ventura:1992:AGP,
  author =       "Oscar N. Ventura and Elena L. Coiti{\~n}O and
                 Agust{\'\i} Lled{\'o}s and Juan Bertran",
  title =        "Analysis of the gas-phase addition of water to
                 formaldehyde: a semiempirical and ab initio study of
                 bifunctional catalysis by {H$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1037--1046",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bockisch:1992:TST,
  author =       "F. Bockisch and J. C. Rayez and D. Liotard and B.
                 Duguay",
  title =        "Theoretical studies of $[n]$paracyclophanes and their
                 valence isomers. {I}. {Geometries}, strain energies,
                 and enthalpies of the inter-conversions of
                 $[n]$paracyclophanes and their {Dewar} benzene
                 isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1047--1056",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Perez:1992:MCS,
  author =       "Victor P{\'e}rez and Jos{\'e} M. Lluch and Juan
                 Bertr{\'a}n",
  title =        "{Monte Carlo} simulation of the diabatic free energy
                 curves for a dissociative electron transfer reaction in
                 a polar solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1057--1065",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boldyrev:1992:IIS,
  author =       "Alexander I. Boldyrev and Paul {v. R. Schleyer} and D.
                 Higgins and Colin Thomson and Sofia S. Kramarenko",
  title =        "Ab initio investigation of the structures and
                 stabilities of {CH$_2$N$_2$}, {CHFN$_2$}, and
                 {CF$_2$N$_2$} isomers: Important consequences of {MP2}
                 optimizations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1066--1078",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valdes-Perez:1992:AGR,
  author =       "Ra{\'u}l E. Vald{\'e}s-P{\'e}rez",
  title =        "Algorithm to generate reaction pathways for
                 computer-assisted elucidation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1079--1088",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PSG,
  author =       "Christopher J. Cramer and Donald G. Truhlar",
  title =        "{PM3-SM3}: a general parameterization for including
                 aqueous solvation effects in the {PM3} molecular
                 orbital model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1089--1097",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janak:1992:PCPb,
  author =       "J. F. Janak and P. C. Pattnaik",
  title =        "Protein calculations on parallel processors. {II}.
                 {Parallel} algorithm for the forces and molecular
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1098--1102",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Korek:1992:HAD,
  author =       "Mahmoud Korek and Hafez Kobeissi",
  title =        "Highly accurate diatomic centrifugal distortion
                 constants for high orders and high levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1103--1108",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Xu:1992:IPD,
  author =       "Y. W. Xu and C. X. Wang and Y. Y. Shi",
  title =        "Improvements on the protein--dipole {Langevin--dipole}
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1109--1113",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luty:1992:SFD,
  author =       "Brock A. Luty and Malcolm E. Davis and J. Andrew
                 McCammon",
  title =        "Solving the finite-difference non-linear
                 {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1114--1118",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morales:1992:GED,
  author =       "Juan J. Morales and Mar{\'\i}a J. Nuevo",
  title =        "General expression for the density dependence of the
                 mori coefficients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1119--1124",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:MMS,
  author =       "Eugene L. Stewart and J. Phillip Bowen",
  title =        "Molecular mechanics studies of ketene derivatives and
                 related structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1125--1137",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:IIB,
  author =       "Jenn-Huei Lii and Norman L. Allinger",
  title =        "Intensities of infrared bands in molecular mechanics
                 {(MM3)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1138--1141",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmo:1992:TRA,
  author =       "K. Palm{\"o} and L.-O. Pietil{\"a} and S. Krimm",
  title =        "Treatment of redundancies among internal coordinates
                 in optimizing molecular mechanics force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1142--1150",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zheng:1992:SHB,
  author =       "Ya-Jun Zheng and Kenneth M. {Merz Jr.}",
  title =        "Study of hydrogen bonding interactions relevant to
                 biomolecular structure and function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1151--1169",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:A,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1170--1170",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130917",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "fmi",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:IPP,
  author =       "H. R. Karfunkel and R. J. Gdanitz",
  title =        "Ab initio prediction of possible crystal structures
                 for general organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1171--1183",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Veldkamp:1992:TSO,
  author =       "Achim Veldkamp and Gernot Frenking",
  title =        "Theoretical studies of organometallic compounds.
                 {III}. {Structures} and bond energies of {FeCH$_n$} and
                 {FeCH} ($n = 1, 2, 3$)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1184--1198",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Flores:1992:LCI,
  author =       "Jes{\'u}s R. Flores",
  title =        "From linear combinations to integrals: a new approach
                 to the basis function problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1199--1209",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Depner:1992:MDS,
  author =       "M. Depner and B. L. Sch{\"u}rmann",
  title =        "Molecular dynamics simulation of a poly(oxyethylene)
                 chain dissolved in benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1210--1215",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Velikson:1992:CDH,
  author =       "B. Velikson and T. Garel and J.-C. Niel and H. Orland
                 and J. C. Smith",
  title =        "Conformational distribution of heptaalanine:
                 {Analysis} using a new {Monte Carlo} chain growth
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1216--1233",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Colonna:1992:CAE,
  author =       "Fran{\c{c}}ois Colonna and Earl Evleth and J{\'a}nos
                 G. {\'A}ngy{\'a}n",
  title =        "Critical analysis of electric field modeling:
                 {Formamide}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1234--1245",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yahiro:1992:VPAb,
  author =       "Shuichi Yahiro and Yasuhiko Gondo",
  title =        "Vector processing algorithm for electron repulsion
                 integrals in {Ab Initio HF} calculation based upon the
                 {PK} supermatrix",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1246--1254",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Polavarapu:1992:ICM,
  author =       "P. L. Polavarapu and C. S. Ewig",
  title =        "Ab initio computed molecular structures and energies
                 of the conformers of glucose",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1255--1261",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CSG,
  author =       "Gordon M. Crippen and Andrew S. Smellie and Wendy W.
                 Richardson",
  title =        "Conformational sampling by a general linearized
                 embedding algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1262--1274",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "fmi",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:E,
  author =       "Norman L. Allinger and Paul von R. Schleyer",
  title =        "Editorial",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "1--1",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schoeller:1993:RBP,
  author =       "Wolfgang W. Schoeller and J{\"o}rg Strutwolf and
                 Wilfried Haug and Thilo Busch",
  title =        "Rotational barrier in phosphatriafulvene: an {MCSCF}
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "3--7",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fulscher:1993:ERI,
  author =       "Markus P. F{\"u}lscher and Per-Olof Widmark",
  title =        "An electron repulsion integral compression algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "8--12",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zakrzewski:1993:VAG,
  author =       "Vyacheslav G. Zakrzewski and Wolfgang von Niessen",
  title =        "Vectorizable algorithm for green function and
                 many-body perturbation methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "13--18",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Knapp:1993:LMC,
  author =       "E. W. Knapp and A. Irgens-Defregger",
  title =        "Off-lattice {Monte Carlo} method with constraints:
                 {Long}-time dynamics of a protein model without
                 nonbonded interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "19--29",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ryu:1993:OUR,
  author =       "Ungsik Ryu and Myeongcheol Kim and Yoon Sup Lee",
  title =        "Optimal use of the recurrence relations for the
                 evaluation of molecular integrals over {Cartesian
                 Gaussian} basis functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "30--36",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kolb:1993:MPH,
  author =       "Matthias Kolb and Walter Thiel",
  title =        "{MNDO} parameters for helium: {Optimization}, tests,
                 and application to endohedral fullerene--helium
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "37--44",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kozelka:1993:FFP,
  author =       "Ji{\v{r}}{\'\i} Kozelka and Roger Savinelli and Gaston
                 Berthier and Jean-Pierre Flament and Richard Lavery",
  title =        "Force field for platinum binding to adenine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "45--53",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SFMa,
  author =       "Eric Magnusson",
  title =        "Supplementary $d$ and $f$ functions in molecular wave
                 functions: {Optimum} and nonoptimum exponents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "54--66",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SFMb,
  author =       "Eric Magnusson",
  title =        "Supplementary $d$ and $f$ functions in molecular wave
                 functions at large and small internuclear separations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "67--74",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shaffer:1993:CCM,
  author =       "Alan A. Shaffer and Scott G. Wierschke",
  title =        "Comparison of computational methods applied to
                 oxazole, thiazole, and other heterocyclic compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "75--88",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jurema:1993:APQ,
  author =       "Marcus W. Jurema and George C. Shields",
  title =        "Ability of the {PM3} quantum-mechanical method to
                 model inter molecular hydrogen bonding between neutral
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "89--104",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holst:1993:MSP,
  author =       "Michael Holst and Faisal Saied",
  title =        "Multigrid solution of the {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "105--113",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glunt:1993:MCD,
  author =       "W. Glunt and T. L. Hayden and M. Raydan",
  title =        "Molecular conformations from distance matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "114--120",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/acc-stab-num-alg.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:BVR,
  author =       "Kenny B. Lipkowitz and Michael A. Peterson",
  title =        "Benzene is not very rigid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "121--125",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jones:1993:PSM,
  author =       "Douglas M. Jones and Julia M. Goodfellow",
  title =        "Parallelization strategies for molecular simulation
                 using the {Monte Carlo} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "127--137",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hanebeck:1993:REC,
  author =       "W. Hanebeck and J. Gasteiger",
  title =        "Rapid empirical calculation of the first ($n$ or
                 $\pi$) ionization potential of organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "138--154",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SNR,
  author =       "Alexandru T. Balaban and Cornel Catana",
  title =        "Search for nondegenerate real vertex invariants and
                 derived topological indexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "155--160",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MSC,
  author =       "Frederick S. Lee and Zhen Tao Chu and Arieh Warshel",
  title =        "Microscopic and semimicroscopic calculations of
                 electrostatic energies in proteins by the {POLARIS} and
                 {ENZYMIX} programs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "161--185",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goldstein:1993:ISG,
  author =       "Elisheva Goldstein and Suqian Jin and M. Robyn
                 Carrillo and Robert J. Cave",
  title =        "Ab initio study of the ground and excited states of
                 {HCP} and its isomer {HPC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "186--194",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MCSa,
  author =       "William L. Jorgensen and Toan B. Nguyen",
  title =        "{Monte Carlo} simulations of the hydration of
                 substituted benzenes with {OPLS} potential functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "195--205",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MCSb,
  author =       "William L. Jorgensen and Ellen R. Laird and Toan B.
                 Nguyen and Julian Tirado-Rives",
  title =        "{Monte Carlo} simulations of pure liquid substituted
                 benzenes with {OPLS} potential functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "206--215",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Earley:1993:UEC,
  author =       "Clarke W. Earley",
  title =        "Use of effective core potentials for ab initio
                 calculations on molecular siloxanes and silicates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "216--225",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pothier:1993:MQN,
  author =       "Jo{\"e}L Pothier and Jacques Gabarro-Arpa and Marc {Le
                 Bret}",
  title =        "{MORMIN}: a quasi-{Newtonian} energy minimizer fitting
                 the nuclear {Overhauser} data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "226--236",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Agarwal:1993:DQI,
  author =       "Atul Agarwal and Ethan Will Taylor",
  title =        "{$3$-D QSAR} for intrinsic activity of {5-HT$_{1A}$}
                 receptor ligands by the method of comparative molecular
                 field analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "237--245",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Heiden:1993:FGM,
  author =       "W. Heiden and T. Goetze and J. Brickmann",
  title =        "Fast generation of molecular surfaces from {3D} data
                 fields with an enhanced ``marching cube'' algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "246--250",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:FCL,
  author =       "Andrew Holder",
  title =        "Further comments on the lack of homoaromaticity in
                 triquinacene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "251--251",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "fmi",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fox:1993:ESE,
  author =       "Thomas Fox and Notker R{\"o}sch and Randy J. Zauhar",
  title =        "Electrostatic solvent effects on the electronic
                 structure of ground and excited states of molecules:
                 {Applications} of a cavity model based upon a finite
                 element method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "253--262",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dauchez:1993:VMF,
  author =       "Manuel Dauchez and Philippe Derreumaux and G{\'e}rard
                 Vergoten",
  title =        "Vibrational molecular force field of model compounds
                 with biologic interest. {II}. {Harmonic} dynamics of
                 both anomers of glucose in the crystalline state",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "263--277",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tasaki:1993:OCT,
  author =       "K. Tasaki and S. McDonald and J. W. Brady",
  title =        "Observations concerning the treatment of long-range
                 interactions in molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "278--284",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glukhovtsev:1993:THM,
  author =       "Mikhail N. Glukhovtsev and Paul von Ragu{\'e} Schleyer
                 and Nicolaas J. R. van Eikema Hommes and Jose Walkimar
                 {De M. Carneiro} and Wolfram Koch",
  title =        "Is tetrahedral {H$_4^{2+}$} a minimum? {Anomalous}
                 behavior of popular basis sets with the standard $p$
                 exponents on hydrogen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "285--294",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guenot:1993:CEE,
  author =       "Jeanmarie Guenot and Peter A. Kollman",
  title =        "Conformational and energetic effects of truncating
                 nonbonded interactions in an aqueous protein dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "295--311",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Debolt:1993:AMP,
  author =       "Stephen E. Debolt and Peter A. Kollman",
  title =        "{AMBERCUBE MD}, parallelization of {AMBER}'s molecular
                 dynamics module for distributed-memory hypercube
                 computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "312--329",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Saunders:1993:SSL,
  author =       "Martin Saunders and Hugo Alejandro
                 Jim{\'e}nez-V{\'a}zquez",
  title =        "Stochastic searches for lactone and cycloalkene
                 conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "330--348",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{LeGrand:1993:RAM,
  author =       "Scott M. {Le Grand} and Kenneth M. {Merz Jr.}",
  title =        "Rapid approximation to molecular surface area via the
                 use of {Boolean} logic and look-up tables",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "349--352",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Urban:1993:CDE,
  author =       "Joseph J. Urban and George R. Famini",
  title =        "Conformational dependence of the electrostatic
                 potential-derived charges of dopamine: {Ramifications}
                 in molecular mechanics force field calculations in the
                 gas phase and in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "353--362",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:FNR,
  author =       "Milan Randi{\'c}",
  title =        "Fitting of nonlinear regressions by orthogonalized
                 power series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "363--370",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szafran:1993:RSE,
  author =       "Miroslaw Szafran and Mati M. Karelson and Alan R.
                 Katritzky and Jacek Koput and Michael C. Zerner",
  title =        "Reconsideration of solvent effects calculated by
                 semiempirical quantum chemical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "371--377",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Aa,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "378--378",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "fmi",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Benassi:1993:CPH,
  author =       "Rois Benassi and Ugo Folli and Silvia Sbardellati and
                 Ferdinando Taddei",
  title =        "Conformational properties and homolytic bond cleavage
                 of organic peroxides. {I}. {An} empirical approach
                 based upon molecular mechanics and ab initio
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "379--391",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vonOnciul:1993:MOS,
  author =       "Andreas Ritter von Onciul and Timothy Clark",
  title =        "Molecular orbital studies of enzyme mechanisms. {II}.
                 {Catalytic} oxidation of alcohols by liver alcohol
                 dehydrogenase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "392--400",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valiron:1993:CPP,
  author =       "Pierre Valiron and {\'A}gnes Vib{\'o}k and Istv{\'a}n
                 Mayer",
  title =        "Comparison of a posteriori and a priori {BSSE}
                 correction schemes for {SCF} intermolecular energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "401--409",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pacios:1993:ADD,
  author =       "L. Fernandez Pacios",
  title =        "Analytical density-dependent representation of
                 {Hartree--Fock} atomic potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "410--421",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holden:1993:PPC,
  author =       "James R. Holden and Zuyue Du and Herman L. Ammon",
  title =        "Prediction of possible crystal structures for {C}-,
                 {H}-, {N}-, {O}-, and {F}-containing organic
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "422--437",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Salvino:1993:CAB,
  author =       "Joseph M. Salvino and Peter R. Seoane and Roland E.
                 Dolle",
  title =        "Conformational analysis of bradykinin by annealed
                 molecular dynamics and comparison to {NMR}-derived
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "438--444",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shirsat:1993:DRH,
  author =       "Rajendra N. Shirsat and Ajay C. Limaye and Shridhar R.
                 Gadre",
  title =        "Development of a restricted {Hartree--Fock} program
                 {INDMOL} on {PARAM}: a highly parallel computer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "445--451",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ISO,
  author =       "Gerardo Cisneros",
  title =        "Improved solutions to the one-center
                 {McMurchie--Davidson} tree search problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "452--454",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tan:1993:YDM,
  author =       "Robert K.-Z. Tan and Stephen C. Harvey",
  title =        "{Yammp}: Development of a molecular mechanics program
                 using the modular programming method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "455--470",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baginki:1993:EGP,
  author =       "Maciej Bagi{\'n}ki and Lucjan Piela and Jeffrey
                 Skolnick",
  title =        "The ethylene group as a peptide bond mimicking unit: a
                 theoretical conformational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "471--477",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baginki:1993:TCC,
  author =       "Maciej Bagi{\'n}ki and Lucjan Piela",
  title =        "Theoretical comparison of conformational properties of
                 molecules: {Conformational} probability maps and
                 similarity index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "478--483",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{You:1993:FEA,
  author =       "Tony J. You and Stephen C. Harvey",
  title =        "Finite element approach to the electrostatics of
                 macromolecules with arbitrary geometries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "484--501",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "fmi",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rauhut:1993:MPC,
  author =       "Guntram Rauhut and Timothy Clark",
  title =        "Multicenter point charge model for high-quality
                 molecular electrostatic potentials from {AM1}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "503--509",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VonFreyberg:1993:MEE,
  author =       "Berthold {Von Freyberg} and Werner Braun",
  title =        "Minimization of empirical energy functions in proteins
                 including hydrophobic surface area effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "510--521",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1993:ICP,
  author =       "Peng Wang and Yala Zhang and Rainer Glaser and Andrew
                 Streitwieser and Paul von R. Schleyer",
  title =        "Ab initio calculations on phosphorus compounds. {II}.
                 {Effects} of disubstitution on ligand apicophilicity in
                 phosphoranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "522--529",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alkorta:1993:CSB,
  author =       "Ibon Alkorta and Hugo O. Villar and Gustavo A.
                 Arteca",
  title =        "Comparative study between ab initio and semiempirical
                 electrostatic potentials on molecular surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "530--540",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bass:1993:SSC,
  author =       "Michael B. Bass and Rick L. Ornstein",
  title =        "Substrate specificity of cytochrome {P450cam} for {L}-
                 and {D}-norcamphor as studied by molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "541--548",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SLM,
  author =       "Taijin Zhou",
  title =        "Study of localized molecular orbitals using group
                 theory methods and its approach to the many-electron
                 correlation problem. {III}. {Orthogonal} bonded
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "549--555",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zheng:1993:LCB,
  author =       "Qiang Zheng and Rakefet Rosenfeld and Sandor Vajda and
                 Charles Delisi",
  title =        "Loop closure via bond scaling and relaxation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "556--565",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwegler:1993:AEC,
  author =       "Eric Schwegler and Pawel M. Kozlowski and Ludwik
                 Adamowicz",
  title =        "Application of explicitly correlated {Gaussian}
                 functions for calculations of the ground state of the
                 beryllium atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "566--570",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alkorta:1993:CAT,
  author =       "Ibon Alkorta and Hugo O. Villar and Raul E. Cachau",
  title =        "Conformational analysis of 2,3,6,7-tetrahydroazepines
                 with implications for {D$_1$}-selective benzazepines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "571--578",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Battaglia:1993:FRC,
  author =       "Franco Battaglia and Emilio Gallicchio",
  title =        "{FORTRAN} routine to compute {Born--Oppenheimer}
                 potential energy curves directly from spectroscopic
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "579--586",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/fortran3.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1993:MIP,
  author =       "Modesto Orozco and F. J. Luque",
  title =        "Molecular interaction potential: a new tool for the
                 theoretical study of molecular reactivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "587--602",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CGH,
  author =       "K. Balasubramanian",
  title =        "Computer generation of {Hadamard} matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "603--619",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alkorta:1993:CME,
  author =       "Ibon Alkorta and Hugo O. Villar and Juan J. Perez",
  title =        "Comparison of methods to estimate the free energy of
                 {solvation:Importance} in the modulation of the
                 affinity of 3-benzazepines for the {D$_1$} receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "620--626",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "fmi",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cordeiro:1993:ICW,
  author =       "M. Nat{\'a}lia D. S. Cordeiro and Jos{\'e} A. N. F.
                 Gomes",
  title =        "Ab initio copper--water interaction potential for the
                 simulation of aqueous solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "629--638",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:THB,
  author =       "Karl Jug and Gerald Geudtner",
  title =        "Treatment of hydrogen bonding in {SINDO1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "639--646",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MSP,
  author =       "Mercedes Rubio and Francisco Torrens and Jos{\'e}
                 S{\'a}nchez-Mar{\'\i}n",
  title =        "Are most of the stationary points in a molecular
                 association minima? {Application} of {Fraga}'s
                 potential to benzene--benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "647--654",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MMC,
  author =       "Norman L. Allinger and Yi Fan",
  title =        "Molecular mechanics calculations {(MM3)} on sulfones",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "655--666",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Toth:1993:MCS,
  author =       "Katalin T{\'o}th and Tapani A. Pakkanen",
  title =        "Model calculations for small closed-ring {CdS}
                 clusters and chemisorption processes by a quantum
                 chemical cluster approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "667--672",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stradella:1993:TCS,
  author =       "Omar G. Stradella and Giorgina Corongiu and Enrico
                 Clementi",
  title =        "Techniques for the compression of sequences of integer
                 numbers and real numbers with fixed absolute
                 precision",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "673--679",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sousa:1993:MFO,
  author =       "C. Sousa and J. Casanovas and J. Rubio and F. Illas",
  title =        "{Madelung} fields from optimized point charges for ab
                 initio cluster model calculations on ionic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "680--684",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pranata:1993:RBC,
  author =       "Julianto Pranata",
  title =        "Relative basicities of carboxylate lone pairs in
                 aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "685--690",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kolossvary:1993:TFC,
  author =       "Istv{\'a}n Kolossv{\'a}ry and Wayne C. Guida",
  title =        "Torsional flexing: {Conformational} searching of
                 cyclic molecules in biased internal coordinate space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "691--698",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Norris:1993:TSP,
  author =       "Kathryn E. Norris and George B. Bacskay and Jill E.
                 Gready",
  title =        "Theoretical study of ``protonated pyruvate'': a
                 methylhydroxycarbene--carbon dioxide complex ---
                 implications for the decarboxylation of pyruvic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "699--714",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SSC,
  author =       "Carl W. David",
  title =        "Sprouting side chain conformations in {X-PLOR}
                 simulations of peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "715--717",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:GMM,
  author =       "Gustavo A. Arteca",
  title =        "Global measure of molecular flexibility and shape
                 fluctuations about conformational minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "718--727",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morales:1993:PIT,
  author =       "Juan J. Morales",
  title =        "Path integral theory: an improved simulation for the
                 forces in semiclassic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "728--735",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boughton:1993:CBP,
  author =       "James W. Boughton and Peter Pulay",
  title =        "Comparison of the {Boys} and {Pipek--Mezey}
                 localizations in the local correlation approach and
                 automatic virtual basis selection",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "736--740",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hermann:1993:CHI,
  author =       "Robert B. Hermann",
  title =        "Calculation of hydrophobic interactions from molecular
                 dynamics, surface areas, and experimental hydrocarbon
                 solubilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "741--750",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Polavarapu:1993:CFC,
  author =       "P. L. Polavarapu",
  title =        "Chiral force constants: {Recommendations} for the
                 presentation of internal coordinate force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "751--752",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "fmi",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MMS,
  author =       "Kuohsiang Chen and Norman L. Allinger",
  title =        "A molecular mechanics study of alkyl peroxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "755--768",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Koslowski:1993:LCL,
  author =       "T. Koslowski and W. {Von Niessen}",
  title =        "Linear combination of {Lanczos} vectors: a
                 storage-efficient algorithm for sparse matrix
                 eigenvector computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "769--774",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/authors/l/lanczos-cornelius.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kolb:1993:BMM,
  author =       "Matthias Kolb and Walter Thiel",
  title =        "Beyond the {MNDO} model: {Methodical} considerations
                 and numerical results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "775--789",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tuffery:1993:CCS,
  author =       "P. Tuff{\'e}ry and C. Etchebest and S. Hazout and R.
                 Lavery",
  title =        "A critical comparison of search algorithms applied to
                 the optimization of protein side-chain conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "790--798",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Aleman:1993:SPD,
  author =       "Carlos Alem{\'a}n and F. J. Luque and M. Orozco",
  title =        "Suitability of the {PM3}-derived molecular
                 electrostatic potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "799--808",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pratt:1993:HDS,
  author =       "Lawrence M. Pratt and C. C. Chu",
  title =        "Hydrolytic degradation of $\alpha$-substituted
                 polyglycolic acids: a semiempirical computational
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "809--817",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Feyereisen:1993:IDS,
  author =       "Martin W. Feyereisen and Rick A. Kendall and Jeff
                 Nichols and David Dame and Joseph T. Golab",
  title =        "Implementation of the direct {SCF} and {RPA} methods
                 on loosely coupled networks of workstations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "818--830",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hardy:1993:CAM,
  author =       "B. J. Hardy and A. Sarko",
  title =        "Conformational analysis and molecular dynamics
                 simulation of cellobiose and larger cellooligomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "831--847",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hardy:1993:MDS,
  author =       "B. J. Hardy and A. Sarko",
  title =        "Molecular dynamics simulation of cellobiose in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "848--857",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stouch:1993:CDE,
  author =       "Terry R. Stouch and Donald E. Williams",
  title =        "Conformational dependence of electrostatic
                 potential-derived charges: {Studies} of the fitting
                 procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "858--866",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shimada:1993:ECC,
  author =       "Jiro Shimada and Hiroki Kaneko and Toshikazu Takada",
  title =        "Efficient calculations of {Coulombic} interactions in
                 biomolecular simulations with periodic boundary
                 conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "867--878",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1993:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "fmi",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1993:ISB,
  author =       "Modesto Orozco and F. J. Luque",
  title =        "Ab initio study of bond stretching: {Implications} in
                 force-field parametrization for molecular mechanics and
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "881--894",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Csonka:1993:ACR,
  author =       "G. I. Csonka",
  title =        "Analysis of the core-repulsion functions used in {AM1}
                 and {PM3} semiempirical calculations: {Conformational}
                 analysis of ring systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "895--898",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leuwerink:1993:MDC,
  author =       "E. T. H. Leuwerink and S. Harkema and W. J. Briels and
                 D. Feil",
  title =        "Molecular dynamics of 18-crown-6 complexes with
                 alkali--metal cations and urea: {Prediction} of their
                 conformations and comparison with data from the
                 {Cambridge Structural Database}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "899--906",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Haase:1993:SMG,
  author =       "Frank Haase and Reinhart Ahlrichs",
  title =        "Semidirect {MP2} gradient evaluation on workstation
                 computers: the {MPGRAD} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "907--912",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwerdtfeger:1993:TIT,
  author =       "Peter Schwerdtfeger and Josef Ischtwan",
  title =        "Theoretical investigations on thallium halides:
                 {Relativistic} and electron correlation effects in {T1
                 X} and {T1 X$_3$} compounds {(X F, C1, Br, and I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "913--921",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rodriguez:1993:QCM,
  author =       "Jes{\'u}s Rodr{\'\i}guez and Francesc Manaut and
                 Ferran Sanz",
  title =        "Quantitative comparison of molecular electrostatic
                 potential distributions from several semiempirical and
                 ab initio wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "922--927",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Petke:1993:CDS,
  author =       "J. D. Petke",
  title =        "Cumulative and discrete similarity analysis of
                 electrostatic potentials and fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "928--933",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CAC,
  author =       "Mark Froimowitz",
  title =        "Conformational analysis of cocaine, the potent analog
                 2$\beta$-carbomethoxy-3$\beta$-(4-fluorophenyl)tropane
                 {(CFT)}, and other dopamine reuptake blockers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "934--943",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Senderowitz:1993:MMS,
  author =       "Hanoch Senderowitz and Pinchas Aped and Benzion
                 Fuchs",
  title =        "Modified {MM2} scheme for computation of
                 {O\bond{}C\bond{}N}-containing systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "944--960",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CCE,
  author =       "Eric Magnusson and Nigel W. Moriarty",
  title =        "Computational convergence of electronic structure
                 calculations of transition metal ligand complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "961--969",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MCA,
  author =       "W. A. Sokalski and D. A. Keller and R. L. Ornstein and
                 R. Rein",
  title =        "Multipole correction of atomic monopole models of
                 molecular charge distribution. {I}. {Peptides}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "970--976",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schweitzer:1993:APP,
  author =       "Robert C. Schweitzer and Gary W. Small",
  title =        "Application of parallel processing techniques to
                 improving the efficiency of {MM2} molecular mechanics
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "977--985",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jensen:1993:EOE,
  author =       "James O. Jensen and Arthur H. Carrieri and Constantine
                 P. Vlahacos and Daniel Zeroka and Hendrik F. Hameka and
                 Clifton N. Merrow",
  title =        "Evaluation of one-electron integrals for arbitrary
                 operators {$V(r)$} over {Cartesian Gaussians}:
                 {Application} to inverse-square distance and {Yukawa}
                 operators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "986--994",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cannon:1993:AFF,
  author =       "John F. Cannon",
  title =        "{AMBER} force-field parameters for guanosine
                 triphosphate and its imido and methylene analogs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "995--1005",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "fmi",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pitt:1993:AKB,
  author =       "William R. Pitt and Judith Murray-Rust and Julia M.
                 Goodfellow",
  title =        "{AQUARIUS2}: {Knowledge}-based modeling of solvent
                 sites around proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1007--1018",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Viswanadhan:1993:AMU,
  author =       "Vellarkad N. Viswanadhan and M. Rami Reddy and Russell
                 J. Bacquet and Mark D. Erion",
  title =        "Assessment of methods used for predicting
                 lipophilicity: {Application} to nucleosides and
                 nucleoside bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1019--1026",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ISH,
  author =       "David Feller and Martin W. Feyereisen",
  title =        "Ab initio study of hydrogen bonding in the
                 phenol--water system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1027--1035",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Su:1993:NMD,
  author =       "Zhengwei Su",
  title =        "New method for the derivation of net atomic charges
                 from the electrostatic potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1036--1041",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{White:1993:QSL,
  author =       "David White and B. Craig Taverner and P. G. L. Leach
                 and Neil J. Coville",
  title =        "Quantification of substituent and ligand size by the
                 use of solid angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1042--1049",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CSM,
  author =       "A. K. Ghose and E. P. Jaeger and P. J. Kowalczyk and
                 M. L. Peterson and A. M. Treasurywala",
  title =        "Conformational searching methods for small molecules.
                 {I}. {Study} of the sybyl search method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1050--1065",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CFF,
  author =       "Donald E. Williams and Terry R. Stouch",
  title =        "Characterization of force fields for lipid molecules:
                 {Applications} to crystal structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1066--1076",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:NCR,
  author =       "Marvin Waldman and A. T. Hagler",
  title =        "New combining rules for rare gas {van der Waals}
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1077--1084",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:TGO,
  author =       "Jon Baker",
  title =        "Techniques for geometry optimization: a comparison of
                 {Cartesian} and natural internal coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1085--1100",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:NAR,
  author =       "George P. Ford and Bingze Wang",
  title =        "New approach to the rapid semiempirical calculation of
                 molecular electrostatic potentials based on the {AM1}
                 wave function: {Comparison} with ab initio {HF\slash
                 6-31g*} results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1101--1111",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Harrison:1993:SEC,
  author =       "Robert W. Harrison",
  title =        "Stiffness and energy conservation in molecular
                 dynamics: an improved integrator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1112--1122",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1123--1123",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "fmi",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CSM,
  author =       "H. R. Karfunkel and B. Rohde and F. J. J. Leusen and
                 R. J. Gdanitz and G. Rihs",
  title =        "Continuous similarity measure between nonoverlapping
                 {X}-ray powder diagrams of different crystal
                 modifications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1125--1135",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CIE,
  author =       "C. Kozmutza and E. Kapuy and E. M. Evleth",
  title =        "Calculation of the interaction energy in a localized
                 representation for a trimer {(Ne$_3$)} system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1136--1141",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brode:1993:PDS,
  author =       "Stefan Brode and Hans Horn and Michael Ehrig and Diane
                 Moldrup and Julia E. Rice and Reinhart Ahlrichs",
  title =        "Parallel direct {SCF} and gradient program for
                 workstation clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1142--1148",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Heidrich:1993:IMM,
  author =       "Dietmar Heidrich and Nicolaas J. R. {Van Eikema
                 Hommes} and Paul von Ragu{\'e} Schleyer",
  title =        "Ab initio models for multiple-hydrogen exchange:
                 {Comparison} of cyclic four- and six-center systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1149--1163",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Soo:1993:DCP,
  author =       "Von-Wun Soo and Jan-Fu Hwang and Tung-Bo Chen and Chin
                 Yu",
  title =        "Divide-and-conquer, pattern matching, and relaxation
                 methods in interpretation of 2-{D NMR} spectra of
                 polypeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1164--1171",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Walker:1993:SGE,
  author =       "P. Duane Walker and Gustavo A. Arteca and Paul G.
                 Mezey",
  title =        "Shape groups of the electronic isodensity surfaces for
                 small molecules: {Shapes} of 10-electron hydrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1172--1183",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pearlman:1993:CND,
  author =       "David A. Pearlman and Mark A. Murcko",
  title =        "{CONCEPTS}: New dynamic algorithm for de novo drug
                 suggestion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1184--1193",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Godzik:1993:LRG,
  author =       "Adam Godzik and Andrzej Kolinski and Jeffrey
                 Skolnick",
  title =        "Lattice representations of globular proteins: {How}
                 good are they?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1194--1202",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:LRM,
  author =       "J. Fern{\'a}ndez Rico",
  title =        "Long-range multicenter integrals with {Slater}
                 functions: {Gauss} transform-based methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1203--1211",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1993:LNA,
  author =       "Guihua Zhang and Tamar Schlick",
  title =        "{LIN}: a new algorithm to simulate the dynamics of
                 biomolecules by combining implicit-integration and
                 normal mode techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1212--1233",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ISM,
  author =       "Mariusz Klobukowski",
  title =        "Ab initio {SCF} and {M{\o}ller--Plesset} studies on
                 hexafluorides of selenium and tellurium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1234--1239",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carlson:1993:AFE,
  author =       "Heather A. Carlson and Toan B. Nguyen and Modesto
                 Orozco and William L. Jorgensen",
  title =        "Accuracy of free energies of hydration for organic
                 molecules from 6-31g*-derived partial charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1240--1249",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Katagi:1993:MPS,
  author =       "Toshiyuki Katagi",
  title =        "{MNDO-PM3} study on model cytochrome {P450}-mediated
                 desulfuration of thiophosphoryl trifluoride,
                 trimethylphosphine sulfide, and trimethyl
                 phosphorothionate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1250--1257",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Nov 30 08:57:33 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "fmi",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dauber-Osguthorpe:1993:PMM,
  author =       "Pnina Dauber-Osguthorpe and David J. Osguthorpe",
  title =        "Partitioning the motion in molecular dynamics
                 simulations into characteristic modes of motion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1259--1271",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eisenhaber:1993:ISA,
  author =       "Frank Eisenhaber and Patrick Argos",
  title =        "Improved strategy in analytic surface calculation for
                 molecular systems: {Handling} of singularities and
                 computational efficiency",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1272--1280",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kouwijzer:1993:CTF,
  author =       "M. L. C. E. Kouwijzer and B. P. {Van Eijck} and S. J.
                 Kroes and J. Kroon",
  title =        "Comparison of two force fields by molecular dynamics
                 simulations of glucose crystals: {Effect} of using
                 {Ewald} sums",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1281--1289",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zachmann:1993:SSS,
  author =       "Carl-Dieter Zachmann and Stefan Michael Kast and Alla
                 Sariban and J{\"u}rgen Brickmann",
  title =        "Self-Similarity of solvent-accessible surfaces of
                 biological and synthetical macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1290--1300",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anders:1993:OAL,
  author =       "Ernst Anders and Rainer Koch and Peter Freunscht",
  title =        "Optimization and application of lithium parameters for
                 {PM3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1301--1312",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smith:1993:CRP,
  author =       "Douglas A. Smith and Douglas A. Smith and S.
                 Vijayakumar",
  title =        "Critical reevaluation of proximity effects in the
                 barton oxidation and related intramolecular reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1313--1319",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:GMA,
  author =       "M. Dagher and H. Kobeissi and M. Kobressi and J.
                 D'Incan and C. Effantin",
  title =        "Generalized {Morse} analytic function for the ``true''
                 diatomic potential of the {RKR} type",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1320--1325",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jurema:1993:MMW,
  author =       "Marcus W. Jurema and Karl N. Kirschner and George C.
                 Shields",
  title =        "Modeling of magic water clusters {(H$_2$O)$_{20}$} and
                 {(H$_2$O)$_{21}$H$^+$} with the {PM3}
                 quantum-mechanical method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1326--1332",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hansmann:1993:PPC,
  author =       "Ulrich H. E. Hansmann and Yuko Okamoto",
  title =        "Prediction of peptide conformation by multicanonical
                 algorithm: New approach to the multiple-minima
                 problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1333--1338",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:COC,
  author =       "Jon Baker and Doreen Bergeron",
  title =        "Constrained optimization in {Cartesian} coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1339--1346",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schmidt:1993:GAM,
  author =       "Michael W. Schmidt and Kim K. Baldridge and Jerry A.
                 Boatz and Steven T. Elbert and Mark S. Gordon and Jan
                 H. Jensen and Shiro Koseki and Nikita Matsunaga and
                 Kiet A. Nguyen and Shujun Su and Theresa L. Windus and
                 Michel Dupuis and John A. {Montgomery Jr.}",
  title =        "General atomic and molecular electronic structure
                 system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1347--1363",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ULD,
  author =       "D. B. Chesnut and B. E. Rusiloski and K. D. Moore and
                 D. A. Egolf",
  title =        "Use of locally dense basis sets for nuclear magnetic
                 resonance shielding calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1364--1375",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Po:1993:IMO,
  author =       "Henry N. Po and Fillmore Freeman and Choonsun Lee and
                 Warren J. Hehre",
  title =        "Ab initio molecular orbital calculations for
                 3,6-dihydro-1,2-dithiin and 3,6-dihydro-1,2-dioxin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1376--1384",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McGarrah:1993:AGA,
  author =       "D. B. McGarrah and R. S. Judson",
  title =        "Analysis of the genetic algorithm method of molecular
                 conformation determination",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1385--1395",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Garcia:1993:CMR,
  author =       "Angel E. Garc{\'\i}a and Lewis Stiller",
  title =        "Computation of the mean residence time of water in the
                 hydration shells of biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1396--1406",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Judson:1993:CSM,
  author =       "R. S. Judson and E. P. Jaeger and A. M. Treasurywala
                 and M. L. Peterson",
  title =        "Conformational searching methods for small molecules.
                 {II}. {Genetic} algorithm approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1407--1414",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mk,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "fmi",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bruccoleri:1993:GPI,
  author =       "Robert E. Bruccoleri",
  title =        "Grid positioning independence and the reduction of
                 self-energy in the solution of the {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1417--1422",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clare:1993:SEV,
  author =       "B. W. Clare and P. J. Jennings and J. C. L. Cornish
                 and G. Talukder and C. P. Lund and G. T. Hefter",
  title =        "Simulation of the electronic and vibrational structure
                 of hydrogenated amorphous silicon using cluster
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1423--1428",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rendell:1993:DDP,
  author =       "Alistair P. Rendell and Martyn F. Guest and Rick A.
                 Kendall",
  title =        "Distributed data parallel coupled-cluster algorithm:
                 {Application} to the 2-hydroxypyridine\slash 2-pyridone
                 tautomerism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1429--1439",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Huzinaga:1993:EDP,
  author =       "S. Huzinaga and E. Miyoshi and M. Sekiya",
  title =        "Electric dipole polarity of diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1440--1445",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Murcko:1993:CAH,
  author =       "Mark A. Murcko and B. Govinda Rao",
  title =        "Conformational analysis of {HIV} protease inhibitors.
                 {I}. {Rotation} of the amide group adjacent to the
                 {P'$_1$} decahydroisoquinoline ring system in {Ro
                 31-8959} and related systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1446--1453",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valdes-Perez:1993:ATS,
  author =       "Ra{\'u}al E. Vald{\'e}s-P{\'e}rez",
  title =        "Algorithm to test the structural plausibility of a
                 proposed elementary reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1454--1459",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dixon:1993:EOO,
  author =       "Steven L. Dixon and Peter C. Jurs",
  title =        "Estimation of {$pK_a$} for organic oxyacids using
                 calculated atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1460--1467",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:BPF,
  author =       "Jerzy Cioslowski and Ernst Joachim Weniger",
  title =        "Bulk properties from finite cluster calculations.
                 {VIII}. {Benchmark} calculations of the efficiency of
                 extrapolation methods for the {HF} and {MP2} energies
                 of polyacenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1468--1481",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Park:1993:DNA,
  author =       "Je Myung Park and Kyoung Tai No and Mu Shik Jhon and
                 Harold A. Scheraga",
  title =        "Determination of net atomic charges using a modified
                 partial equalization of orbital electronegativity
                 method. {III}. {Application} to halogenated and
                 aromatic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1482--1490",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Domotor:1993:EPH,
  author =       "Gy. D{\"o}m{\"o}t{\"o}r and M. I. B{\'a}n and L. L.
                 Stach{\'o}",
  title =        "Experiences and practical hints on using the {DDRP}
                 method, illustrated by the example of the {H$_2$ + H}
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1491--1497",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1993:CBM,
  author =       "Modesto Orozco and William L. Jorgensen and F. J.
                 Luque",
  title =        "Comparison of {6-31G*}-based {MST\slash SCRF} and
                 {FEP} evaluations of the free energies of hydration for
                 small neutral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1498--1503",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CAC,
  author =       "Kenneth B. Wiberg and Paul R. Rablen",
  title =        "Comparison of atomic charges derived via different
                 procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1504--1518",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:FND,
  author =       "Hafez Kobeissi and Chafia H. Trad and Majida
                 Kobeissi",
  title =        "``Full numerical'' diatomic matrix elements:
                 {Simplified} shooting method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1519--1522",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gardner:1993:IMO,
  author =       "Peter J. Gardner and Steve R. Preston and Rachel
                 Siertsema and Derek Steele",
  title =        "Ab initio molecular orbital studies for compounds of
                 magnesium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1523--1533",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Illas:1993:BMH,
  author =       "F. Illas and L. Roset and J. M. Ricart and J. Rubio",
  title =        "Basis-Modified hydrogen atoms as embedding atoms in ab
                 initio chemisorption cluster model calculations on {Si}
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1534--1544",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frau:1993:TCL,
  author =       "J. Frau and J. Donoso and F. Mu{\~n}oz and F.
                 Garc{\'\i}a Blanco",
  title =        "Theoretical calculations of $\beta$-lactam
                 antibiotics. {V}. {AM1} calculations of hydrolysis of
                 cephalothin in gaseous phase and influence of the
                 solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1545--1552",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eggenberger:1993:UMD,
  author =       "Rolf Eggenberger and Stefan Gerber and Hanspeter Huber
                 and Debra Searles and Marc Welker",
  title =        "Use of molecular dynamics simulations with ab initio
                 {SCF} calculations for the determination of the
                 deuterium quadrupole coupling constant in liquid water
                 and bond lengths in ice",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1553--1560",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Griffin:1993:EAC,
  author =       "Lawrence L. Griffin and David J. McAdoo and Santiago
                 Olivella",
  title =        "Evaluation of {AM1}-calculated radical cation
                 ion-neutral complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1561--1574",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Waller:1993:TIP,
  author =       "Chris L. Waller and James D. McKinney",
  title =        "Theoretical investigation into the potential of
                 halogenated methanes to undergo reductive metabolism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1575--1579",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Ml,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "fmi",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bofill:1994:UHM,
  author =       "Josep Maria Bofill",
  title =        "Updated {Hessian} matrix and the restricted step
                 method for locating transition structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "1--11",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alhambra:1994:CNQ,
  author =       "C. Alhambra and F. J. Luque and Modesto Orozco",
  title =        "Comparison of {NDDO} and quasi- ab initio approaches
                 to compute semiempirical molecular electrostatic
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "12--22",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:HPU,
  author =       "Carl W. David",
  title =        "Hydrating peptides using a sprouting technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "23--27",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shimada:1994:PFM,
  author =       "Jiro Shimada and Hiroki Kaneko and Toshikazu Takada",
  title =        "Performance of fast multipole methods for calculating
                 electrostatic interactions in biomacromolecular
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "28--43",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Young:1994:IDP,
  author =       "William S. Young and Charles L. {Brooks III}",
  title =        "Implementation of a data parallel, logical domain
                 decomposition method for interparticle interactions in
                 molecular dynamics of structured molecular fluids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "44--53",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1994:NRO,
  author =       "Zhenghong Zhang and Pawel M. Kozlowski and Ludwik
                 Adamowicz",
  title =        "{Newton--Raphson} optimization of the explicitly
                 correlated {Gaussian} functions for calculations of the
                 ground state of the helium atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "54--60",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{York:1994:SSS,
  author =       "D. M. York and L. J. Bartolotti and T. A. Darden and
                 L. G. Pedersen and M. W. Anderson",
  title =        "Simulations of the solution structure of {HIV-1}
                 protease in the presence and absence of bound zinc",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "61--71",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Okunbor:1994:CNM,
  author =       "Daniel I. Okunbor and Robert D. Skeel",
  title =        "Canonical numerical methods for molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "72--79",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwieters:1994:DFE,
  author =       "Charles D. Schwieters and Herschel Rabitz",
  title =        "Display of the flow of energy in molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "80--89",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Furuki:1994:GPR,
  author =       "Takao Furuki and Akihiro Umeda and Minoru Sakurai and
                 Yoshio Inoue and Riichir{\^o} Ch{\^u}j{\^o} and Kazuaki
                 Harata",
  title =        "General parameterization of a reaction field theory
                 combined with the boundary element method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "90--104",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pearlman:1994:FED,
  author =       "David A. Pearlman",
  title =        "Free energy derivatives: a new method for probing the
                 convergence problem in free energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "105--123",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gelabert:1994:AWM,
  author =       "Ricard Gelabert and Miquel Moreno and Jos{\'e} M.
                 Lluch",
  title =        "Applicability of the {WKB} method in asymmetric double
                 wells with degenerate and nondegenerate minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "125--131",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janoschek:1994:CRO,
  author =       "Rudolf Janoschek and Walter M. F. Fabian and Gert
                 Kollenz and C. Oliver Kappe",
  title =        "Conformation and reactivity of $\alpha$-oxo-ketenes:
                 ab initio and semiempirical {(AM1, PM3)} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "132--143",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Neto:1994:PAC,
  author =       "J. J. Soares Neto",
  title =        "Parallel algorithm for calculating ro-vibrational
                 states of diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "144--148",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lin:1994:FES,
  author =       "Ching-Lung Lin and Robert H. Wood",
  title =        "Free energy of solvation of a small {Lennard-Jones}
                 particle",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "149--154",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Forster:1994:RNO,
  author =       "Mark J. Forster and Barbara Mulloy",
  title =        "Rationalizing nuclear {Overhauser} effect data for
                 compounds adopting multiple-solution conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "155--161",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Maple:1994:DCI,
  author =       "J. R. Maple and M.-J. Hwang and T. P. Stockfisch and
                 U. Dinur and M. Waldman and C. S. Ewig and A. T.
                 Hagler",
  title =        "Derivation of class {II} force fields. {I}.
                 {Methodology} and quantum force field for the alkyl
                 functional group and alkane molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "162--182",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rodriguez:1994:SSC,
  author =       "Jes{\'u}s Rodr{\'\i}guez",
  title =        "Semiempirical study of compounds with intramolecular
                 {O {H{\ldots}O}} hydrogen bonds. {II}. {Further}
                 verification of a modified {MNDO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "183--189",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Malhotra:1994:USD,
  author =       "Arun Malhotra and Robert K.-Z. Tan and Stephen C.
                 Harvey",
  title =        "Utilization of shape data in molecular mechanics using
                 a potential based on spherical harmonic surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "190--199",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1994:ACD,
  author =       "Bingze Wang and George P. Ford",
  title =        "Atomic charges derived from a fast and accurate method
                 for electrostatic potentials based on modified {AM1}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "200--207",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hardy:1994:CSH,
  author =       "Barry J. Hardy and Richard W. Pastor",
  title =        "Conformational sampling of hydrocarbon and lipid
                 chains in an orienting potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "208--226",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glunt:1994:PDM,
  author =       "W. Glunt and T. L. Hayden and M. Raydan",
  title =        "Preconditioners for distance matrix algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "227--232",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1994:RBA,
  author =       "Andrew R. Leach and Richard A. Lewis",
  title =        "A ring-bracing approach to computer-assisted ligand
                 design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "233--240",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pratt:1994:CSH,
  author =       "Lawrence M. Pratt and C. C. Chu",
  title =        "Computational study of the hydrolysis of degradable
                 polysaccharide biomaterials: {Substituent} effects on
                 the hydrolytic mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "241--248",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "249--249",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "fmi",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:FFC,
  author =       "Norman L. Allinger and Yi Fan",
  title =        "Force field calculations {(MM3)} on glyoxal, quinones,
                 and related compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "251--268",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See additions and corrections
                 \cite{Anonymous:1997:ACF}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Thery:1994:QMC,
  author =       "Vincent Th{\'e}ry and Daniel Rinaldi and Jean-Louis
                 Rivail and Bernard Maigret and Gy{\"o}rgy G. Ferenczy",
  title =        "Quantum mechanical computations on very large
                 molecular systems: the local self-consistent field
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "269--282",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MMM,
  author =       "Ruifeng Liu and Norman L. Allinger",
  title =        "Molecular mechanics {(MM3)} calculations on alkyl
                 radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "283--299",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Buturovic:1994:FSR,
  author =       "Ljubomir J. Buturovi{\'c} and Temple F. Smith and
                 Sandor Vajda",
  title =        "Finite-state and reduced-parameter representations of
                 protein backbone conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "300--312",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sierraalta:1994:CSE,
  author =       "Anibal Sierraalta and Fernando Ruette",
  title =        "A comparative study of effective core potential and
                 full-electron calculations in {Mo} compounds. {I}. {An}
                 analysis of topological properties of bond charge
                 distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "313--321",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dorigo:1994:SLN,
  author =       "Andrea Dorigo and Paul von Ragu{\'e} Schleyer and
                 Pavel Hobza",
  title =        "The structures of {LiNC}, {NaNC}, and {KNC}:
                 {Potential} energy surface for the orbiting motion of
                 the metal cation around the {CN} group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "322--332",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MSA,
  author =       "Xiannong Chen and Libero Bartolotti and Khalid Ishaq
                 and Alexander Tropsha",
  title =        "Molecular simulation of alkyl boronic acids:
                 {Molecular} mechanics and solvation free energy
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "333--345",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cai:1994:ISL,
  author =       "Z.-L. Cai",
  title =        "Ab initio study of low-lying electronic states of the
                 {PF$_2$} radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "346--350",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Debolt:1994:FEP,
  author =       "Stephen E. Debolt and David A. Pearlman and Peter A.
                 Kollman",
  title =        "Free energy perturbation calculations on parallel
                 computers: {Demonstrations} of scalable linear
                 speedup",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "351--373",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "374--374",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "fmi",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alvarez-Collado:1994:NCF,
  author =       "J. R. Alvarez-Collado",
  title =        "Normal coordinates--finite elements calculation of
                 {3D} vibrational energy levels: {Henon--Heiles} and
                 {Eckart} potentials, {H} molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "377--384",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Csonka:1994:IMO,
  author =       "G. I. Csonka and P. Hencsei",
  title =        "Ab initio molecular orbital study of
                 1-fluorosilatrane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "385--394",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MIP,
  author =       "Vincenzo Barone and Carlo Adamo",
  title =        "Modulation of intramolecular proton transfer by
                 electronic excitation and environment: 2-{Pyridone} as
                 a case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "395--404",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramirez:1994:TSQ,
  author =       "F. J. Ram{\'\i}rez and V. Hern{\'a}ndez and J. T.
                 L{\'o}pez Navarrete",
  title =        "Transferable semiempirical quadratic force fields: the
                 case of polythiophene and shorter oligomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "405--423",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grimme:1994:MCS,
  author =       "S. Grimme",
  title =        "{MRD--CI} studies of vertical excitation energies of
                 unsaturated hydrocarbon molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "424--432",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ghomi:1994:MCS,
  author =       "Mahmoud Ghomi and Jean-Marc Victor and Charles
                 Henriet",
  title =        "{Monte Carlo} simulations on short single-stranded
                 oligonucleotides. {I}. {Application} to {RNA} trimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "433--445",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bachs:1994:OSC,
  author =       "M. Bachs and F. J. Luque and Modesto Orozco",
  title =        "Optimization of solute cavities and {van der Waals}
                 parameters in ab initio {MST-SCRF} calculations of
                 neutral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "446--454",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fernandez:1994:PFF,
  author =       "Berta Fern{\'a}ndez and Miguel A. R{\'\i}os",
  title =        "Parametrization of a force field for studying some
                 beta-lactams",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "455--465",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pisani:1994:RDF,
  author =       "L. Pisani and E. Clementi",
  title =        "Relativistic {Dirac--Fock} calculations for
                 closed-shell molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "466--474",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ac,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "475--475",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "fmi",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Assfeld:1994:TAR,
  author =       "X. Assfeld and M. F. Ruiz-Lopez and J. Gonzalez and R.
                 Lopez and J. A. Sordo and T. L. Sordo",
  title =        "Theoretical analysis of the role of the solvent on the
                 reaction mechanisms: {One}-step versus two-step
                 ketene--imine cycloaddition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "479--487",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abagyan:1994:INM,
  author =       "Ruben Abagyan and Maxim Totrov and Dmitry Kuznetsov",
  title =        "{ICM} --- a new method for protein modeling and
                 design: applications to docking and structure
                 prediction from the distorted native conformation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "488--506",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Petitjean:1994:ACV,
  author =       "Michel Petitjean",
  title =        "On the analytical calculation of {van der Waals}
                 surfaces and volumes: {Some} numerical aspects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "507--523",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sternberg:1994:NAS,
  author =       "Ulrich Sternberg and Frank-Thomas Koch and Margit
                 M{\"o}llhoff",
  title =        "New approach to the semiempirical calculation of
                 atomic charges for polypeptides and large molecular
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "524--531",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Derreumaux:1994:TNM,
  author =       "Philippe Derreumaux and Guihua Zhang and Tamar Schlick
                 and Bernard Brooks",
  title =        "A truncated {Newton} minimizer adapted for {CHARMM}
                 and biomolecular applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "532--552",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{FloriaN:1994:VAC,
  author =       "Jan Flori{\'a}N and Steve Scheiner",
  title =        "Variation of atomic charges during proton transfer in
                 hydrogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "553--560",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{French:1994:ARF,
  author =       "Alfred D. French and Michael K. Dowd",
  title =        "Analysis of the ring-form tautomers of psicose with
                 {MM3} (92)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "561--570",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ad,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "571--571",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "fmi",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vahtras:1994:DOI,
  author =       "Olav Vahtras and Hans {\AA}rgren and Hans J{\o}rgen
                 Aa. Jensen",
  title =        "Direct one-index transformations in multiconfiguration
                 response calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "573--579",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Battersby:1994:IBC,
  author =       "P. Battersby and J. R. Dean and S. M. Hitchen and W.
                 R. Tomlinson and P. M. Myers",
  title =        "Interaction between carbon dioxide and naphthalene: a
                 molecular modeling approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "580--587",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Brodmeier:1994:AGA,
  author =       "Tilman Brodmeier and Ern{\"o} Pretsch",
  title =        "Application of genetic algorithms in molecular
                 modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "588--595",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{El-Nahas:1994:SSE,
  author =       "Ahmed M. El-Nahas and Paul von Ragu{\'e} Schleyer",
  title =        "Structures and stabilization energies of methyl anions
                 with main group substituents from the first five
                 periods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "596--626",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Meza:1994:DSM,
  author =       "J. C. Meza and M. L. Martinez",
  title =        "Direct search methods for the molecular conformation
                 problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "627--632",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Arteca:1994:SAH,
  author =       "Gustavo A. Arteca",
  title =        "Shape analysis of hydrogen-bonded networks in
                 solvation clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "633--643",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Clare:1994:ECB,
  author =       "B. W. Clare and G. Talukder and P. J. Jennings and J.
                 C. L. Cornish and G. T. Hefter",
  title =        "Effect of charge on bond strength in hydrogenated
                 amorphous silicon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "644--652",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{DaCosta:1994:AOB,
  author =       "Herbert F. M. {Da Costa} and David A. Micha",
  title =        "Atomic orbital basis sets for molecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "653--661",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{David:1994:XPE,
  author =       "Carl W. David",
  title =        "{X-PLORing} extraribosomal peptide folding during
                 synthesis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "662--665",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Anonymous:1994:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "fmi",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Steinbach:1994:NSC,
  author =       "Peter J. Steinbach and Bernard R. Brooks",
  title =        "New spherical-cutoff methods for long-range forces in
                 macromolecular simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "667--683",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoshioki:1994:IDG,
  author =       "Shuzo Yoshioki",
  title =        "Internal dynamics of a globular protein under external
                 force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "684--703",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:TIC,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Thermodynamic integration calculations on the relative
                 free energies of complex ions in aqueous solution:
                 {Application} to ligands of dihydrofolate reductase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "704--718",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:FNA,
  author =       "Donald E. Williams",
  title =        "Failure of net atomic charge models to represent the
                 {van der Waals} envelope electric potential of
                 $n$-alkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "719--732",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dixon:1994:FGO,
  author =       "Steven L. Dixon and Peter C. Jurs",
  title =        "Fast geometry optimization using a modified extended
                 {H{\"u}ckel} method: {Results} for molecules containing
                 {H}, {C}, {N}, {O}, and {F}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "733--746",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:IMC,
  author =       "Alexander V. Mitin",
  title =        "Iterative methods for the calculation of a few of the
                 lowest eigenvalues and corresponding eigenvectors of
                 the {$A X = \lambda B X$} equation with real symmetric
                 matrices of large dimension",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "747--751",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sun:1994:FFC,
  author =       "H. Sun",
  title =        "Force field for computation of conformational
                 energies, structures, and vibrational frequencies of
                 aromatic polyesters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "752--768",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1994:EMD,
  author =       "Fanbing Li and Weili Cui and Norman L. Allinger",
  title =        "Expanding molecular dynamics simulations to the {NMR}
                 time scale. {I}. {Studies} of conformational
                 interconversions of 1, 1-difluoro-4,
                 4-dimethylcycloheptane using {MM3-MD}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "769--781",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Flores:1994:HPA,
  author =       "Jes{\'u}s R. Flores and P. Redondo",
  title =        "High-precision atomic computations from finite element
                 techniques: {Second}-order correlation energies for
                 {Be}, {Ca}, {Sr}, {Cd}, {Ba}, {Yb}, and {Hg}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "782--790",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "fmi",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ihlenfeldt:1994:HCI,
  author =       "Wolf Dietrich Ihlenfeldt and Johann Gasteiger",
  title =        "Hash codes for the identification and classification
                 of molecular structure elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "793--813",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/hash.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmer:1994:NIP,
  author =       "Ian J. Palmer and Janos Ladik",
  title =        "New implementation of a program to calculate
                 correlated band structures of polymers: an application
                 to the band structure of polyparaphenylene {(PPP)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "814--819",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gibrat:1994:NMA,
  author =       "Jean-fran{\c{c}}ois Gibrat and Jean Garnier and
                 Nobuhiro G{\=o}",
  title =        "Normal mode analysis of oligomeric proteins:
                 {Reduction} of the memory requirement by consideration
                 of rigid geometry and molecular symmetry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "820--837",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clamp:1994:HMC,
  author =       "M. E. Clamp and P. G. Baker and C. J. Stirling and A.
                 Brass",
  title =        "Hybrid {Monte Carlo}: an efficient algorithm for
                 condensed matter simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "838--846",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luque:1994:OAM,
  author =       "F. J. Luque and M. Bachs and Modesto Orozco",
  title =        "An optimized {AM1\slash MST} method for the {MST-SCRF}
                 representation of solvated systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "847--857",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:SLM,
  author =       "Taijin Zhou and Aimin Liu",
  title =        "Study of localized molecular orbitals using group
                 theory methods and its approach to the many-electron
                 correlation problem. {IV}. {The} symmetry-adaptation of
                 many-center integrals and {Hamiltonian} matrix elements
                 in {MCSCF} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "858--865",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liang:1994:MMM,
  author =       "Guyan Liang and J. Phillip Bowen and James A.
                 Bentley",
  title =        "Molecular mechanics {(MM3)} parameterization of
                 hydroxylamine and methyl derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "866--874",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schmiedekamp:1994:TPA,
  author =       "Ann M. Schmiedekamp and Igor A. Topol and Stanley K.
                 Burt and Holy Razafinjanahary and Henry Chermette and
                 Timothy Pfaltzgraff and Christopher J. Michejda",
  title =        "Triazene proton affinities: a comparison between
                 density functional, {Hartree--Fock}, and
                 {post-Hartree--Fock} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "875--892",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1994:ECG,
  author =       "Zhenghong Zhang and Ludwik Adamowicz",
  title =        "Explicitly correlated {Gaussian} functions with $r$
                 factors for calculations of the ground state of the
                 helium atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "893--898",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shenkin:1994:CAM,
  author =       "Peter S. Shenkin and D. Quentin McDonald",
  title =        "Cluster analysis of molecular conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "899--916",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ae,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "917--917",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "fmi",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1994:FRB,
  author =       "U. Dinur and A. T. Hagler",
  title =        "On the functional representation of bond energy
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "919--924",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Csonka:1994:SDS,
  author =       "G{\'a}bor I. Csonka and Mikl{\'o}s Erd{\"o}sy and
                 J{\'o}zsef R{\'e}ffy",
  title =        "Structure of disiloxane: a semiempirical and
                 {Post-Hartree--Fock} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "925--936",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:DCS,
  author =       "Lud{\u{e}}k Matyska and Jaroslav Ko{\v{c}}a",
  title =        "{D-CICADA}: a software for conformational {PES}
                 elucidation on network of workstations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "937--946",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  affiliation =  "Inst. of Comput. Sci., Masaryk Univ., Brno, Czech
                 Republic",
  classification = "A3115 (General mathematical and computational
                 developments for atoms and molecules); A3190 (Other
                 topics in the theory of atoms and molecules); A3520B
                 (General molecular conformation and symmetry; C6110P
                 (Parallel programming); C7320 (Physics and chemistry
                 computing); stereochemistry)",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "CICADA; Conformational potential energy hypersurface;
                 Cyclohexane; D-CICADA software; DEC workstations;
                 Distributed environment; Parallel virtual machine;
                 Parallelization; Polynomial time; Sun workstations;
                 Terminally blocked alanine; Virtual machines",
  onlinedate =   "7 Sep 2004",
  thesaurus =    "Organic compounds; Organic molecule configurations;
                 Parallel programming; Physics computing; Potential
                 energy curves and surfaces of molecules; Virtual
                 machines",
}

@Article{Susnow:1994:CSD,
  author =       "Roberta Susnow and Clarence Schutt and Herschel Rabitz
                 and Shankar Subramaniam",
  title =        "Conformational study of dipeptides: a sensitivity
                 analysis approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "947--962",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Susnow:1994:PCA,
  author =       "Roberta Susnow and Clarence Schutt and Herschel
                 Rabitz",
  title =        "Principal component analysis of dipeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "963--980",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See errata \cite{Susnow:1995:EPC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Santamaria:1994:SEP,
  author =       "R. Santamaria and A. V{\'a}zquez",
  title =        "Structural and electronic property changes of the
                 nucleic acid bases upon base pair formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "981--996",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gronbech-Jensen:1994:LTO,
  author =       "Niels Gr{\o}nbech-Jensen and Sebastian Doniach",
  title =        "Long-time overdamped {Langevin} dynamics of molecular
                 chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "997--1012",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurita:1994:DAI,
  author =       "Yasuyuki Kurita and Chiyozo Takayama and Shizuya
                 Tanaka",
  title =        "Decomposition analyses of the intermolecular
                 interaction energies in two $\pi$ $\pi$ stacking
                 complexes: {Quinhydrone} and {N, N, N',
                 N'-tetramethyl-P-diaminobenzene-chloranil} complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "1013--1018",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See errata \cite{Kurita:1995:EDA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glennon:1994:FFM,
  author =       "Timothy M. Glennon and Ya-Jun Zheng and Scott M. {Le
                 Grand} and Brad A. Shutzberg and Kenneth M. {Merz
                 Jr.}",
  title =        "A force field for monosaccharides and ($1 \rightarrow
                 4$) linked polysaccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "1019--1040",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:AMC,
  author =       "Gilles Klopman and Dan Fercu",
  title =        "Application of the multiple computer automated
                 structure evaluation methodology to a quantitative
                 structure--activity relationship study of acidity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "1041--1050",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "fmi",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Biemolt:1994:PES,
  author =       "W. Biemolt and A. P. J. Jansen",
  title =        "Potential energy surfaces for {Rh CO} from {DFT}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1053--1063",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Beck:1994:NAO,
  author =       "Bernd Beck and Guntram Rauhut and Timothy Clark",
  title =        "The natural atomic orbital point charge model for
                 {PM3}: {Multipole} moments and molecular electrostatic
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1064--1073",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Susnow:1994:CSA,
  author =       "Roberta Susnow and Nancie Senko and Timothy Ocain",
  title =        "Conformational sensitivity analysis of
                 {FKBP-FK506\slash rapamycin} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1074--1090",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tronchet:1994:CEA,
  author =       "Jean M. J. Tronchet and Istvan Komaromi",
  title =        "Conformation energy around the {N(sp$^3$)O} single
                 bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1091--1104",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Totrov:1994:EPE,
  author =       "Maxim Totrov and Ruben Abagyan",
  title =        "Efficient parallelization of the energy, surface, and
                 derivative calculations for internal coordinate
                 mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1105--1112",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mestres:1994:CIQ,
  author =       "Jordi Mestres and Miquel Sol{\`a} and Miquel Duran and
                 Ramon Carb{\'o}",
  title =        "On the calculation of ab initio quantum molecular
                 similarities for large systems: {Fitting} the electron
                 density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1113--1120",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pertsin:1994:IBL,
  author =       "Alexander J. Pertsin and Jutta Hahn and Hans P.
                 Grossmann",
  title =        "Incorporation of bond-length constraints in {Monte
                 Carlo} simulations of cyclic and linear molecules:
                 {Conformational} sampling for cyclic alkanes as test
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1121--1126",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:GID,
  author =       "J. L. Pascual-ahuir and E. Silla and I. Tu{\~n}on",
  title =        "{GEPOL}: an improved description of molecular
                 surfaces. {III}. {A} new algorithm for the computation
                 of a solvent-excluding surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1127--1138",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gorse:1994:UFP,
  author =       "Alain-Dominique Gorse and Michel Pesquer",
  title =        "The use of {Fraga}'s potential with {AM1} atomic point
                 charges in the evaluation of spectral shifts:
                 {Application} to {TICT} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1139--1150",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Versteeg:1994:VIC,
  author =       "Uwe Versteeg and Wolfram Koch",
  title =        "The valence isomers of {(CH)$_8$} and {(SiH)$_8$}: an
                 ab initio {MO} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1151--1162",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:CSA,
  author =       "Brian K. Schmitz and William B. Euler",
  title =        "A computational study of azine, azoethene, and diimine
                 linkages in the poly\slash oligoazine system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1163--1175",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luke:1994:SCC,
  author =       "Brian T. Luke",
  title =        "Stable conformations of {CH$_3$CH$_2$OCH$_2$CH$_2$OH}:
                 a comparison of theoretical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1176--1185",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "fmi",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wheatley:1994:GMP,
  author =       "Richard J. Wheatley and John B. O. Mitchell",
  title =        "{Gaussian} multipoles in practice: {Electrostatic}
                 energies for intermolecular potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1187--1198",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jensen:1994:TSM,
  author =       "Frank Jensen",
  title =        "Transition structure modeling by intersecting
                 potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1199--1216",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baldridge:1994:ESS,
  author =       "K. Baldridge and R. Fine and A. Hagler",
  title =        "The effects of solvent screening in quantum mechanical
                 calculations in protein systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1217--1227",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nagy:1994:CMM,
  author =       "Peter I. Nagy and Joseph E. Bitar and Douglas A.
                 Smith",
  title =        "Comparison of the molecular mechanics + generalized
                 {Born}\slash surface area and the ab initio + {Monte
                 Carlo} simulation methods in estimating conformational
                 equilibria in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1228--1240",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rao:1994:RSP,
  author =       "B. G. Rao and M. A. Murcko",
  title =        "Reversed stereochemical preference in binding of {Ro
                 31-8959} to {HIV-1} proteinase: a free energy
                 perturbation analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1241--1253",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kar:1994:TMM,
  author =       "Mangalya Kar and Terry G. Lenz and John D. Vaughan",
  title =        "Thermodynamic molecular mechanics force field:
                 {Modified QCFF} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1254--1265",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valdes-Perez:1994:AIS,
  author =       "Ra{\'u}l E. Vald{\'e}s-P{\'e}rez",
  title =        "Algorithm to infer the structures of molecular
                 formulas within a reaction pathway",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1266--1277",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:STD,
  author =       "Junichi Higo and Mariko Yamaki and Michiru Hogyoku and
                 Takuya Takahashi and Shigeru Endo and Kuniaki
                 Nagayama",
  title =        "Stability of two-dimensional crystalline aggregates of
                 a protein studied by molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1278--1290",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ganda-Kesuma:1994:LDR,
  author =       "Fransiska S. Ganda-Kesuma and Kenneth J. Miller",
  title =        "Linear dependency in the refinement of force constants
                 with the {Jacobian} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1291--1301",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guarnieri:1994:RCS,
  author =       "Frank Guarnieri and W. Clark Still",
  title =        "A rapidly convergent simulation method: Mixed {Monte
                 Carlo}\slash stochastic dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1302--1310",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:CMM,
  author =       "Haiyan Liu and Yunyu Shi",
  title =        "Combined molecular mechanical and quantum mechanical
                 potential study of a nucleophilic addition reaction in
                 solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "1311--1318",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mk,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "11",
  pages =        "fmi",
  month =        nov,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MMC,
  author =       "N. L. Allinger and Liqun Yan and Kuohsiang Chen",
  title =        "Molecular mechanics calculations {(MM2 and MM3)} on
                 enamines and aniline derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1321--1330",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Torda:1994:ACM,
  author =       "Andrew E. Torda and Wilfred F. van Gunsteren",
  title =        "Algorithms for clustering molecular dynamics
                 configurations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1331--1340",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Arnaud:1994:ISS,
  author =       "R. Arnaud",
  title =        "Ab initio study of some {CH$_3$OCXYCH$_2$} radicals:
                 the influence of anomeric effects on their structure
                 and their stability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1341--1356",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Malcolm:1994:VBVa,
  author =       "Nathaniel O. J. Malcolm and Joseph J. W. McDouall",
  title =        "A variational biorthogonal valence bond method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1357--1364",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Malcolm:1994:VBVb,
  author =       "Nathaniel O. J. Malcolm and Joseph J. W. McDouall",
  title =        "Variational biorthogonal valence bond descriptions of
                 1,3-dipoles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1365--1371",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:AHP,
  author =       "Junichi Higo and Shigeru Endo and Kuniaki Nagayama and
                 Tomoyoshi Ito and Toshiyuki Fukushige and Toshikazu
                 Ebisuzaki and Daiichiro Sugimoto and Hiroo Miyagawa and
                 Kunihiro Kitamura and Junichiro Makino",
  title =        "Application of a high-performance, special-purpose
                 computer, {GRAPE-2A}, to molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1372--1376",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stone:1994:AAA,
  author =       "A. J. Stone and C.-S. Tong",
  title =        "Anisotropy of atom--atom repulsions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1377--1392",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cohen:1994:IAI,
  author =       "Alexander A. Cohen and Shimon E. Shatzmiller",
  title =        "Implementation of artificial intelligence for
                 automatic drug design. {I}. {Stepwise} computation of
                 the interactive drug-design sequence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1393--1402",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:REA,
  author =       "Kenneth D. Gibson and Harold A. Scheraga",
  title =        "A rapid and efficient algorithm for packing
                 polypeptide chains by energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1403--1413",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:APR,
  author =       "Kenneth D. Gibson and Harold A. Scheraga",
  title =        "An algorithm for packing regular multistrand
                 polypeptide structures by energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1414--1428",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Verdonk:1994:TME,
  author =       "M. L. Verdonk and R. W. Tjerkstra and I. S. Ridder and
                 J. A. Kanters and J. Kroon and W. J. M. van der Kemp",
  title =        "{ToBaD}: a method for the estimation of torsion
                 barriers from crystal structure data; conformational
                 analysis of {N}, {$N$}-dimethylaniline and
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1429--1436",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:HFO,
  author =       "Lawrence R. Schmitz and Yi Ren Chen",
  title =        "Heats of formation of organic molecules calculated
                 from ab initio theory and a group equivalent scheme:
                 {Alkenes}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1437--1445",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fan:1994:MMM,
  author =       "Yi Fan and Norman L. Allinger",
  title =        "Molecular mechanics {(MM3)} calculations on azoxy
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "1446--1460",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ml,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "12",
  pages =        "fmi",
  month =        dec,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Varnek:1995:AMS,
  author =       "A. A. Varnek and G. Wipff and A. S. Glebov and D.
                 Feil",
  title =        "An application of the {Miertus--Scrocco--Tomasi}
                 solvation model in molecular mechanics and dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "1--19",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Coitino:1995:ESP,
  author =       "Elena L. Coiti{\~n}o and Jacopo Tomasi and Roberto
                 Cammi",
  title =        "On the evaluation of the solvent polarization apparent
                 charges in the polarizable continuum model: a new
                 formulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "20--30",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gleiter:1995:PPC,
  author =       "Rolf Gleiter and Karl-Heinz Pfeifer and Wolfram Koch",
  title =        "Propella[3$_4$] prismane and its congeners: a
                 {MO}-theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "31--36",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DeVries:1995:IRFa,
  author =       "A. H. {De Vries} and P. Th. {Van Duijnen} and A. H.
                 Juffer and J. A. C. Rullmann and J. P. Dijkman and H.
                 Merenga and B. T. Thole",
  title =        "Implementation of reaction field methods in quantum
                 chemistry computer codes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "37--55",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Huige:1995:FFP,
  author =       "Cornelis J. M. Huige and Cornelis Altona",
  title =        "Force field parameters for sulfates and sulfamates
                 based on ab initio calculations: {Extensions} of
                 {AMBER} and {CHARMm} fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "56--79",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Petitjean:1995:GMS,
  author =       "Michel Petitjean",
  title =        "Geometric molecular similarity from volume-based
                 distance minimization: {Application} to saxitoxin and
                 tetrodotoxin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "80--90",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Furlani:1995:IPD,
  author =       "Thomas R. Furlani and Harry F. King",
  title =        "Implementation of a parallel direct {SCF} algorithm on
                 distributed memory computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "91--104",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morales:1995:PIM,
  author =       "Juan J. Morales and Mar{\'\i}a J. Nuevo",
  title =        "Path integral molecular dynamics methods:
                 {Application} to neon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "105--112",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stanton:1995:EDF,
  author =       "Robert V. Stanton and David S. Hartsough and Kenneth
                 M. {Merz Jr.}",
  title =        "An examination of a density functional\slash molecular
                 mechanical coupled potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "113--128",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "129--129",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Susnow:1995:EPC,
  author =       "Roberta Susnow and Clarence Schutt and Herschel
                 Rabitz",
  title =        "Errata: {Principal component analysis of dipeptides}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "130--130",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Susnow:1994:PCA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurita:1995:EDA,
  author =       "Yasuyuki Kurita and Chiyozo Takayama and Shizuya
                 Tanaka",
  title =        "Errata: Decomposition analyses of the intermolecular
                 interaction energies in two $\pi$--$\pi$ stacking
                 complexes: {Quinhydrone} and {N, N, N', N
                 tetramethyl-P-diaminobenzene-chloranil} complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "131--131",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Kurita:1994:DAI}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1995:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pacios:1995:ARS,
  author =       "L. Fern{\'a}ndez Pacios",
  title =        "Atomic radii scales and electron properties deduced
                 from the charge density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "133--145",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:ISC,
  author =       "Hans-Joachim B{\"o}hm and Stefan Brode",
  title =        "Ab initio {SCF} calculations on low-energy conformers
                 of cyclohexaglycine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "146--153",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1995:GDA,
  author =       "U. Dinur and A. T. Hagler",
  title =        "Geometry-dependent atomic charges: {Methodology} and
                 application to alkanes, aldehydes, ketones, and
                 amides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "154--170",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smellie:1995:PPC,
  author =       "Andrew Smellie and Steven L. Teig and Peter Towbin",
  title =        "Poling: Promoting conformational variation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "171--187",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dauchez:1995:VMF,
  author =       "Manuel Dauchez and Philippe Derreumaux and Philippe
                 Lagant and G{\'e}rard Vergoten",
  title =        "A vibrational molecular force field of model compounds
                 with biological interest. {IV}. {Parameters} for the
                 different glycosidic linkages of oligosaccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "188--199",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhexin:1995:SFD,
  author =       "Xiang Zhexin and Shi Yunyu and Xu Yinwu",
  title =        "Solving the finite-difference, nonlinear,
                 {Poisson--Boltzmann} equation under a linear approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "200--206",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pepper:1995:SMP,
  author =       "Melanie J. M. Pepper and Isaiah Shavitt and Paul von
                 Ragu{\'e} Schleyer and Mikhail N. Glukhovtsev and
                 Rudolf Janoschek and Martin Quack",
  title =        "Is the stereomutation of methane possible?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "207--225",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1995:PIM,
  author =       "Y. S. Li and M. C. Wrinn and J. M. Newsam and M. P.
                 Sears",
  title =        "Parallel implementation of a mesh-based density
                 functional electronic structure code",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "226--234",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Taga:1995:MCS,
  author =       "Tooru Taga and Kazuhumi Masuda",
  title =        "{Monte Carlo} study of lipid membranes: {Simulation}
                 of diparmitoylphosphatidylcholine bilayers in gel and
                 liquid-crystalline phases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "235--242",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Howard:1995:MMM,
  author =       "Allison E. Howard and Piotr Cieplak and Peter A.
                 Kollman",
  title =        "A molecular mechanical model that reproduces the
                 relative energies for chair and twist-boat
                 conformations of 1,3-dioxanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "243--261",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "2",
  pages =        "fmi",
  month =        feb,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Llamas-Saiz:1995:GPT,
  author =       "Antonio L. Llamas-Saiz and Concepci{\'o}n Foces-Foces
                 and Otilia M{\'o} and Manuel Y{\'a}{\~n}ez and Eric
                 Elguero and Jos{\'e} Elguero",
  title =        "The geometry of pyrazole: a test for ab initio
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "263--272",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eisenhaber:1995:DCL,
  author =       "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos
                 and Chris Sander and Michael Scharf",
  title =        "The double cubic lattice method: {Efficient}
                 approaches to numerical integration of surface area and
                 volume and to dot surface contouring of molecular
                 assemblies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "273--284",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:EMS,
  author =       "Kenny B. Lipkowitz and Michael A. Peterson",
  title =        "Evaluation of moment statistics for molecular
                 modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "285--295",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Koca:1995:CAF,
  author =       "Jaroslav Ko{\v{c}}a and Serge P{\'e}rez and Anne
                 Imberty",
  title =        "Conformational analysis and flexibility of
                 carbohydrates using the {CICADA} approach with {MM3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "296--310",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Severance:1995:GAS,
  author =       "Daniel L. Severance and Jonathan W. Essex and William
                 L. Jorgensen",
  title =        "Generalized alteration of structure and parameters: a
                 new method for free-energy perturbations in systems
                 containing flexible degrees of freedom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "311--327",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sunada:1995:SAP,
  author =       "Shinji Sunada and Nobuhiro Go",
  title =        "Small-amplitude protein conformational dynamics:
                 {Second}-order analytic relation between {Cartesian}
                 coordinates and dihedral angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "328--336",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holst:1995:NSN,
  author =       "Michael J. Holst and Faisal Saied",
  title =        "Numerical solution of the nonlinear
                 {Poisson--Boltzmann} equation: {Developing} more robust
                 and efficient methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "337--364",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1995:SIC,
  author =       "Mei-Qing Zhang and Robert D. Skeel",
  title =        "Symplectic integrators and the conservation of angular
                 momentum",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "365--369",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Svensson:1995:EST,
  author =       "Bo Svensson and Bo J{\"o}nsson",
  title =        "An efficient simulation technique for electrostatic
                 free energies with applications to azurin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "370--377",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Furuki:1995:ARF,
  author =       "Takao Furuki and Minoru Sakurai and Yoshio Inoue",
  title =        "An application of the reaction field theory to
                 hydrated metal cations in the framework of the {MNDO},
                 {AM1}, and {PM3} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "378--384",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wong:1995:ICM,
  author =       "Ming Wah Wong and Kenneth B. Wiberg and Michael J.
                 Frisch",
  title =        "Ab initio calculation of molar volumes: {Comparison}
                 with experiment and use in solvation models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "385--394",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "3",
  pages =        "fmi",
  month =        mar,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Marquez:1995:PCM,
  author =       "Antonio M. M{\'a}rquez and Michel Dupuis",
  title =        "Parallel computation of the {MP2} energy on
                 distributed memory computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "395--404",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gerwens:1995:SSP,
  author =       "Heiko Gerwens and Karl Jug",
  title =        "{SINDO1} study of the photoreaction of tetramethylene
                 sulfone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "405--413",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alsberg:1995:FFM,
  author =       "Bj{\o}rn K. Alsberg",
  title =        "Fast, fuzzy $c$-means clustering of data sets with
                 many features",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "414--421",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:IMS,
  author =       "Daniel A. Liotard and Gregory D. Hawkins and Gillian
                 C. Lynch and Christopher J. Cramer and Donald G.
                 Truhlar",
  title =        "Improved methods for semiempirical solvation models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "422--440",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Behnejad:1995:ELC,
  author =       "H. Behnejad and A. Maghari and M. Najafi",
  title =        "The extended law of corresponding states and the
                 intermolecular potentials for {He He} and {Ne Ne}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "441--444",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shen:1995:CBE,
  author =       "Jian Shen and Florante A. Quiocho",
  title =        "Calculation of binding energy differences for
                 receptor--ligand systems using the {Poisson--Boltzmann}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "445--448",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoo:1995:PLE,
  author =       "Sung-Eun Yoo and Ok Ja Cha",
  title =        "Prediction of {LUMO} energy and rate constant by
                 comparative molecular field analysis {(CoMFA)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "449--453",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luty:1995:MMG,
  author =       "Brock A. Luty and Zelda R. Wasserman and Pieter F. W.
                 Stouten and C. Nicholas Hodge and Martin Zacharias and
                 J. Andrew McCammon",
  title =        "A molecular mechanics\slash grid method for evaluation
                 of ligand--receptor interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "454--464",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bickelhaupt:1995:TIR,
  author =       "F. Matthias Bickelhaupt and Miquel Sol{\`a} and Paul
                 von Ragu{\'e} Schleyer",
  title =        "Theoretical investigation of the relative stabilities
                 of {XSSX} and {X$_2$SS} isomers {(X = F, Cl, H, and
                 CH$_3$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "465--477",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoon:1995:DCT,
  author =       "Jeong Hyeok Yoon and Jae Kwang Shin and Mu Shik Jhon",
  title =        "Determination of {C}-terminal structure of human {C Ha
                 ras} oncogenic protein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "478--485",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:IDD,
  author =       "Gordon M. Crippen",
  title =        "Intervals and the deduction of drug binding site
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "486--500",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:PEF,
  author =       "David M. Ferguson",
  title =        "Parameterization and evaluation of a flexible water
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "501--511",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhexin:1995:CEP,
  author =       "Xiang Zhexin and Shi Yunyu and Xu Yingwu",
  title =        "Calculating the electric potential of macromolecules:
                 a simple method for molecular surface triangulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "512--516",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zivkovic:1995:AAV,
  author =       "T. {\v{Z}}ivkovi{\'c} and M. Randi{\'c} and D. J.
                 Klein and H.-Y. Zhu and N. Trinajsti{\'c}",
  title =        "Analytical approach to very large benzenoid polymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "517--526",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "4",
  pages =        "fmi",
  month =        apr,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bekker:1995:FVT,
  author =       "H. Bekker and H. J. C. Berendsen and W. F. van
                 Gunsteren",
  title =        "Force and virial of torsional-angle-dependent
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "527--533",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Campos:1995:EMC,
  author =       "Frederico F. Campos and John S. Rollett",
  title =        "The exponents method for calculating equilibrium
                 concentrations of complex species in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "534--544",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bursi:1995:UHF,
  author =       "R. Bursi and M. Lankhorst and D. Feil",
  title =        "Uncoupled {Hartree--Fock} calculations of the
                 polarizability and hyperpolarizabilities of
                 nitrophenols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "545--562",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1995:DOM,
  author =       "Modesto Orozco and M. Bachs and F. J. Luque",
  title =        "Development of optimized {MST\slash SCRF} methods for
                 semiempirical calculations: the {MNDO} and {PM3}
                 {Hamiltonians}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "563--575",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hertwig:1995:ADF,
  author =       "Roland H. Hertwig and Wolfram Koch",
  title =        "On the accuracy of density functionals and their basis
                 set dependence: an extensive study on the main group
                 homonuclear diatomic molecules {Li$_2$} to {Br$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "576--585",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sizova:1995:IPE,
  author =       "O. V. Sizova and V. I. Baranovski",
  title =        "{INDO} parameters for the elements of the {I} and {II}
                 transition rows",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "586--594",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:EFFa,
  author =       "Jan L. M. Dillen",
  title =        "An empirical force field. {I}. {Alkanes}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "595--609",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:EFFb,
  author =       "Jan L. M. Dillen",
  title =        "An empirical force field. {II}. {Crystalline}
                 alkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "610--619",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Norrby:1995:UCD,
  author =       "Per-Ola Norrby and Kenneth W{\"a}rnmark and Bj{\"o}rn
                 {\AA}kermark and Christina Moberg",
  title =        "Unusual conformational-determining interactions in
                 oxymethylpyridines: an ab initio study and an improved
                 method for refining molecular mechanics parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "620--627",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Willock:1995:RMC,
  author =       "D. J. Willock and S. L. Price and M. Leslie and C. R.
                 A. Catlow",
  title =        "The relaxation of molecular crystal structures using a
                 distributed multipole electrostatic model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "628--647",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guarnieri:1995:CMS,
  author =       "Frank Guarnieri and Stephen R. Wilson",
  title =        "Conformational memories and a simulated annealing
                 program that learns: {Application} to {LTB$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "648--653",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Habibollahzadeh:1995:NDF,
  author =       "Dariush Habibollahzadeh and M. Edward Grice and Monica
                 C. Concha and Jane S. Murray and Peter Politzer",
  title =        "Nonlocal density functional calculation of gas phase
                 heats of formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "654--658",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "5",
  pages =        "fmi",
  month =        may,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Menendez:1995:TSG,
  author =       "M. I. Men{\'e}ndez and D. Su{\'a}rez and J. A. Sordo
                 and T. L. Sordo",
  title =        "Theoretical study of the gas-phase addition of {HF}
                 and {HCl} to ethylene: {Analysis} of the catalytic
                 action of dimeric halides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "659--666",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gabb:1995:ECS,
  author =       "H. A. Gabb and R. Lavery and C. Pr{\'e}vost",
  title =        "Efficient conformational space sampling for
                 nucleosides using internal coordinate {Monte Carlo}
                 simulations and a modified furanose description",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "667--680",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Purisima:1995:SYA,
  author =       "Enrico O. Purisima and Shahul H. Nilar",
  title =        "A simple yet accurate boundary element method for
                 continuum dielectric calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "681--689",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roux:1995:PEF,
  author =       "Beno{\^\i}t Roux and Martin Karplus",
  title =        "Potential energy function for cation--peptide
                 interactions: an ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "690--704",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tong:1995:RCI,
  author =       "Weida Tong and Valerian T. D'Souza",
  title =        "The role of the carboxylate ion in models of
                 acyl-chymotrypsin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "705--714",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Young:1995:DLB,
  author =       "William S. Young and Charles L. {Brooks III}",
  title =        "Dynamic load balancing algorithms for replicated data
                 molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "715--722",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:TDP,
  author =       "Mounzer Dagher and Mounif Kobersi and Hafez Kobeissi",
  title =        "The true diatomic potential as a perturbed {Morse}
                 function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "723--728",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mestres:1995:GAR,
  author =       "Jordi Mestres and Gustavo E. Scuseria",
  title =        "Genetic algorithms: a robust scheme for geometry
                 optimizations and global minimum structure problems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "729--742",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{You:1995:AAR,
  author =       "Tony You and Donald Bashford",
  title =        "An analytical algorithm for the rapid determination of
                 the solvent accessibility of points in a
                 three-dimensional lattice around a solute molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "743--757",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:ESWa,
  author =       "Gustavo E. L{\'o}pez",
  title =        "The electronic structure of weakly bound systems. {I}.
                 {Rare}-gas bimolecular cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "758--767",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:ESWb,
  author =       "Gustavo E. L{\'o}pez",
  title =        "The electronic structure of weakly bound systems.
                 {II}. {Ne X$^+$} and {Ar X$^+$} {(X = H$_2$O, HCl, and
                 HF)} bimolecular cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "768--776",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:CPD,
  author =       "James P. Ritchie and Ann S. Copenhaver",
  title =        "Comparison of potential-derived charge and atomic
                 multipole models in calculating electrostatic
                 potentials and energies of some nucleic acid bases and
                 pairs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "777--789",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "6",
  pages =        "fmi",
  month =        jun,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dudek:1995:AMI,
  author =       "Michael J. Dudek and Jay W. Ponder",
  title =        "Accurate modeling of the intramolecular electrostatic
                 energy of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "791--816",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gogonea:1995:IAA,
  author =       "Valentin Gogonea and Eiji {\=O}sawa",
  title =        "An improved algorithm for the analytical computation
                 of solvent-excluded volume. {The} treatment of
                 singularities in solvent-accessible surface area and
                 volume functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "817--842",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:MPL,
  author =       "Nohad Gresh and Walter J. Stevens and Morris Krauss",
  title =        "Mono- and poly-ligated complexes of {Zn$^{2+}$}: an ab
                 initio analysis of the metal--ligand interaction
                 energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "843--855",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:EZB,
  author =       "Nohad Gresh",
  title =        "Energetics of {Zn$^{2+}$} binding to a series of
                 biologically relevant ligands: a molecular mechanics
                 investigation grounded on ab initio self-consistent
                 field supermolecular computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "856--882",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liang:1995:FFS,
  author =       "Congxin Liang and Liqun Yan and J{\"o}rg-R. Hill and
                 Carl S. Ewig and Terry R. Stouch and Arnold T. Hagler",
  title =        "Force field studies of cholesterol and cholesteryl
                 acetate crystals and cholesterol--cholesterol
                 intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "883--897",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bharadwaj:1995:FMB,
  author =       "Ranganathan Bharadwaj and Andreas Windemuth and S.
                 Sridharan and Barry Honig and Anthony Nicholls",
  title =        "The fast multipole boundary element method for
                 molecular electrostatics: an optimal approach for large
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "898--913",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Aerts:1995:IMM,
  author =       "J. Aerts",
  title =        "An improved molecular modeling method for the
                 prediction of enantioselectivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "914--922",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "7",
  pages =        "fmi",
  month =        jul,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fischer:1995:NOT,
  author =       "Thomas H. Fischer and Wesley P. Petersen and Hans
                 Peter L{\"u}thi",
  title =        "A new optimization technique for artificial neural
                 networks applied to prediction of force constants of
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "923--936",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Koch:1995:IDM,
  author =       "Uwe Koch and Ernst Egert",
  title =        "An improved description of the molecular charge
                 density in force fields with atomic multipole moments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "937--944",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:MSA,
  author =       "P. C. Chen",
  title =        "The molecular structures and the absorption maxima of
                 the {H}-chromophores of the indigoid dyes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "945--950",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Essex:1995:EBP,
  author =       "Jonathan W. Essex and William L. Jorgensen",
  title =        "An empirical boundary potential for water droplet
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "951--972",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sulkes:1995:CAJ,
  author =       "Mark Sulkes",
  title =        "Conformational analysis of jet-cooled tryptophan
                 analogs and {Histamine} using the {MM3(94)} force
                 field: {Comparison} with experiment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "973--983",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Maxwell:1995:CSR,
  author =       "David S. Maxwell and Julian Tirado-Rives and William
                 L. Jorgensen",
  title =        "A comprehensive study of the rotational energy
                 profiles of organic systems by ab initio {MO} theory,
                 forming a basis for peptide torsional parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "984--1010",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Park:1995:DNA,
  author =       "Je Myung Park and Oh Young Kwon and Kyoung Tai No and
                 Mu Shik Jhon and Harold A. Scheraga",
  title =        "Determination of net atomic charges using a modified
                 partial equalization of orbital electronegativity
                 method. {IV}. {Application} to hypervalent sulfur- and
                 phosphorus-containing molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "1011--1026",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:EBM,
  author =       "Eric Magnusson",
  title =        "Electrostatic bonding models: a test on group 1 and 2
                 metal complexes with {H$_2$O}, {NH$_3$}, {H$_2$S},
                 {PH$_3$}, and related ligands",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "1027--1037",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sridharan:1995:RMC,
  author =       "S. Sridharan and Anthony Nicholls and Kim A. Sharp",
  title =        "A rapid method for calculating derivatives of solvent
                 accessible surface areas of molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "1038--1044",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:IMO,
  author =       "Ikchoon Lee and Chang Kon Kim and Bon-Su Lee",
  title =        "Ab initio molecular orbital studies of nonidentity
                 allyl transfer reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "1045--1054",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "8",
  pages =        "fmi",
  month =        aug,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smart:1995:ESS,
  author =       "Bruce A. Smart and Carl H. Schiesser",
  title =        "On the existence of {SH$_3$}, {SeH$_3$}, and
                 {TeH$_3$}: {Discrepancies} between all-electron and
                 pseudopotential calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1055--1066",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pratt:1995:DFT,
  author =       "Lawrence M. Pratt and Ishrat M. Khan",
  title =        "A density functional treatment of organolithium
                 compounds: {Comparison} to ab initio, semiempirical,
                 and experimental results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1067--1080",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:MDS,
  author =       "Michael K. Gilson and J. Andrew McCammon and Jeffry D.
                 Madura",
  title =        "Molecular dynamics simulation with a continuum
                 electrostatic model of the solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1081--1095",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Engelsen:1995:IMC,
  author =       "S{\o}ren Balling Engelsen and Serge P{\'e}rez and
                 Isabelle Braccini and Catherine Herv{\'e} {Du
                 Penhoat}",
  title =        "Internal motions of carbohydrates as probed by
                 comparative molecular modeling and nuclear magnetic
                 resonance of ethyl $\beta$-lactoside",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1096--1119",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Amisaki:1995:EED,
  author =       "Takashi Amisaki and Takaji Fujiwara and Akihiro Kusumi
                 and Hiroo Miyagawa and Kunihiro Kitamura",
  title =        "Error evaluation in the design of a special-purpose
                 processor that calculates nonbonded forces in molecular
                 dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1120--1130",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Swanson:1995:PAP,
  author =       "Eric Swanson and Terry P. Lybrand",
  title =        "{PVM-AMBER}: a parallel implementation of the {AMBER}
                 molecular mechanics package for workstation clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1131--1140",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  affiliation =  "Center for Bioeng., Washington Univ., Seattle, WA,
                 USA",
  classification = "A3620C (Macromolecular conformation (statistics and
                 dynamics)); A8710 (General, theoretical, and
                 mathematical biophysics); A8715D (Physical chemistry of
                 biomolecular solutions; A8715H (Biomolecular dynamics,
                 molecular probes, molecular pattern recognition);
                 C6150N (Distributed systems software); C6185
                 (Simulation techniques); C7320 (Physics and chemistry
                 computing); C7330 (Biology and medical computing);
                 condensed states)",
  corpsource =   "Center for Bioeng., Washington Univ., Seattle, WA,
                 USA",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "AMBER molecular mechanics package parallel version;
                 biology computing; biomolecular simulation;
                 Biomolecular simulation problems; Computational
                 speedup; computational speedup; computations; Data
                 exchange; data exchange; digital simulation;
                 efficiency; Ethernet; FDDI; FDDI connections; free
                 energy; Free-energy perturbation computations;
                 free-energy perturbation computations; intermolecular
                 mechanics; Lipid bilayer systems; lipid bilayer
                 systems; lipid bilayers; local area; molecular
                 biophysics; molecular dynamics; Molecular dynamics
                 computations; molecular dynamics method; networks;
                 Nonbonded energies; nonbonded energies; Nonbonded
                 forces; nonbonded forces; Nonbonded pair list
                 generation; nonbonded pair list generation; packages;
                 parallel; Parallel efficiency; parallel processing;
                 peptide; perturbation theory; problems; Processor
                 synchronization; processor synchronization; Protein;
                 protein; proteins; PVM message-passing software;
                 PVM-AMBER; Silicon Graphics; software; solvated;
                 Solvated peptide; Test simulations; test simulations;
                 Unix; Unix workstations; Workstation clusters;
                 workstation clusters; workstations",
  onlinedate =   "7 Sep 2004",
  thesaurus =    "Biology computing; Digital simulation; FDDI; Free
                 energy; Intermolecular mechanics; Lipid bilayers; Local
                 area networks; Molecular biophysics; Molecular dynamics
                 method; Parallel processing; Perturbation theory;
                 Proteins; Software packages; Unix; Workstations",
  treatment =    "P Practical",
}

@Article{Bernardo:1995:EPP,
  author =       "Dan N. Bernardo and Yanbo Ding and Karsten
                 Krogh-Jespersen and Ronald M. Levy",
  title =        "Evaluating polarizable potentials on distributed
                 memory parallel computers: {Program} development and
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1141--1152",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ripoll:1995:IEA,
  author =       "D. R. Ripoll and M. S. Pottle and K. D. Gibson and H.
                 A. Scheraga and A. Liwo",
  title =        "Implementation of the {ECEPP} algorithm, the {Monte
                 Carlo} minimization method, and the electrostatically
                 driven {Monte Carlo} method on the {Kendall} square
                 research {KSR1} computer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1153--1163",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sun:1995:HSM,
  author =       "Yaxiong Sun and Peter A. Kollman",
  title =        "Hydrophobic solvation of methane and nonbond
                 parameters of the {TIP3P} water model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1164--1169",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Maseras:1995:INI,
  author =       "Feliu Maseras and Keiji Morokuma",
  title =        "{IMOMM}: a new integrated ab initio + molecular
                 mechanics geometry optimization scheme of equilibrium
                 structures and transition states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "1170--1179",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "9",
  pages =        "fmi",
  month =        sep,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540160901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roussel:1995:DDP,
  author =       "Marc R. Roussel and Carmay Lim",
  title =        "Discrete, dynamic polymer modeling: a pseudo-diatomic
                 model of lignin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1181--1191",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Barth:1995:ACM,
  author =       "Eric Barth and Krzysztof Kuczera and Benedict
                 Leimkuhler and Robert D. Skeel",
  title =        "Algorithms for constrained molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1192--1209",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:FLD,
  author =       "Kevin P. Clark and Ajay",
  title =        "Flexible ligand docking without parameter adjustment
                 across four ligand--receptor complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1210--1226",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:CQM,
  author =       "D. B. Chesnut",
  title =        "A comparative quantum mechanical study of bond
                 separation energies as a measure of cyclic
                 conjugation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1227--1237",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Walker:1995:TSM,
  author =       "P. Duane Walker and Paul G. Mezey",
  title =        "Toward similarity measures for macromolecular bodies:
                 {Medla} test calculations for substituted benzene
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1238--1249",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McGaughey:1995:IMM,
  author =       "Georgia B. McGaughey and Eugene L. Stewart and J.
                 Phillip Bowen",
  title =        "Ab initio and molecular mechanics {(MM2 and MM3)}
                 calculations of nonconjugated positively charged
                 nitrogen-containing compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1250--1260",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Peticolas:1995:ICU,
  author =       "Warner L. Peticolas and Thomas {Rush III}",
  title =        "Ab initio calculations of the ultraviolet resonance
                 {Raman} spectra of uracil",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1261--1270",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Turner:1995:RVM,
  author =       "James Turner and Paul Weiner and Barry Robson and Ravi
                 Venugopal and Harry {Schubele III} and Ramen Singh",
  title =        "Reduced variable molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1271--1290",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wong:1995:ALS,
  author =       "Adrian T. Wong and Robert J. Harrison",
  title =        "Approaches to large-scale parallel self-consistent
                 field calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1291--1300",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nielsen:1995:PDI,
  author =       "Ida M. B. Nielsen and Edward T. Seidl",
  title =        "Parallel direct implementations of second-order
                 perturbation theories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "1301--1313",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "10",
  pages =        "fmi",
  month =        oct,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hobza:1995:DFT,
  author =       "Pavel Hobza and Ji{\v{r}}{\'\i} {\v{s}}poner and
                 Tom{\'a}{\v{s}} Reschel",
  title =        "Density functional theory and molecular clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1315--1325",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bofill:1995:AUH,
  author =       "Josep Maria Bofill and M{\'o}anica Comajuan",
  title =        "Analysis of the updated {Hessian} matrices for
                 locating transition structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1326--1338",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kumar:1995:MFE,
  author =       "Shankar Kumar and John M. Rosenberg and Djamal Bouzida
                 and Robert H. Swendsen and Peter A. Kollman",
  title =        "Multidimensional free-energy calculations using the
                 weighted histogram analysis method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1339--1350",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Duan:1995:GSI,
  author =       "Yong Duan and Shankar Kumar and John M. Rosenberg and
                 Peter A. Kollman",
  title =        "{Gradient SHAKE}: an improved method for constrained
                 energy minimization in macromolecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1351--1356",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cieplak:1995:AMM,
  author =       "Piotr Cieplak and Wendy D. Cornell and Christopher
                 Bayly and Peter A. Kollman",
  title =        "Application of the multimolecule and
                 multiconformational {RESP} methodology to biopolymers:
                 {Charge} derivation for {DNA}, {RNA}, and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1357--1377",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1995:MDS,
  author =       "Andrew R. Leach and Teri E. Klein",
  title =        "A molecular dynamics study of the inhibition of
                 chicken dihydrofolate reductase by a phenyl triazine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1378--1393",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stefanov:1995:EAC,
  author =       "Boris B. Stefanov and Jerzy Cioslowski",
  title =        "An efficient approach to calculation of zero-flux
                 atomic surfaces and generation of atomic integration
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1394--1404",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Judson:1995:DFM,
  author =       "R. S. Judson and Y. T. Tan and E. Mori and C. Melius
                 and E. P. Jaeger and A. M. Treasurywala and A.
                 Mathiowetz",
  title =        "Docking flexible molecules: a case study of three
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1405--1419",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vincent:1995:HPP,
  author =       "James J. Vincent and Kenneth M. {Merz Jr.}",
  title =        "A highly portable parallel implementation of {AMBER4}
                 using the message passing interface standard",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1420--1427",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  affiliation =  "Dept. of Chem., Pennsylvania State Univ., University
                 Park, PA, USA",
  classification = "A3620 (Macromolecules and polymer molecules); A6120J
                 (Computer simulation of static and dynamic liquid
                 behaviour); A8715 (Molecular biophysics); C5220P
                 (Parallel architecture); C7320 (Physics and chemistry
                 computing)",
  corpsource =   "Dept. of Chem., Pennsylvania State Univ., University
                 Park, PA, USA",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "AMBER4; Cray C90; Cray T3D; free energy; free-energy
                 perturbation module Gibbs; Free-energy perturbation
                 module Gibbs; IBM SP1/SP2; lipid bilayer molecular
                 dynamics simulation; Lipid bilayer molecular dynamics
                 simulation; macromolecular modeling package;
                 Macromolecular modeling package; macromolecules;
                 message passing; message passing interface standard;
                 Message passing interface standard; MINMD; molecular
                 biophysics; molecular dynamics method; molecular
                 dynamics/minimization module; Molecular
                 dynamics/minimization module; networked workstations;
                 Networked workstations; perturbation theory; physics
                 computing; portable parallel implementation; Portable
                 parallel implementation",
  onlinedate =   "7 Sep 2004",
  thesaurus =    "Free energy; Macromolecules; Message passing;
                 Molecular biophysics; Molecular dynamics method;
                 Perturbation theory; Physics computing",
  treatment =    "T Theoretical or Mathematical",
}

@Article{Gabdoulline:1995:ECC,
  author =       "Razif R. Gabdoulline and Chong Zheng",
  title =        "Effects of the cutoff center on the mean potential and
                 pair distribution functions in liquid water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1428--1433",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Herrmann:1995:EMP,
  author =       "Frank Herrmann and S{\'a}ndor Suhai",
  title =        "Energy minimization of peptide analogues using genetic
                 algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1434--1444",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DeVries:1995:IRFb,
  author =       "A. H. {De Vries} and P. Th. {Van Duijnen} and A. H.
                 Juffer and J. A. C. Rullmann and J. P. Dijkman and H.
                 Merenga and B. T. Thole",
  title =        "Implementation of reaction field methods in quantum
                 chemistry computer codes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1445--1446",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "1447--1447",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Mk,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "11",
  pages =        "fmi",
  month =        nov,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cammi:1995:RUA,
  author =       "R. Cammi and J. Tomasi",
  title =        "Remarks on the use of the apparent surface charges
                 {(ASC)} methods in solvation problems: {Iterative}
                 versus matrix-inversion procedures and the
                 renormalization of the apparent charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1449--1458",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cohen:1995:LQE,
  author =       "Alexander A. Cohen and Shimon E. Shatzmiller",
  title =        "Localization and quantitative evaluation of potent
                 local binding sites on the accessible {Lennard-Jones}
                 surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1459--1467",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhexin:1995:IPD,
  author =       "Xiang Zhexin and Huang Fuhua and Shi Yunyu and Xu
                 Yinwu",
  title =        "Incorporating the protein--dipole {Langevin}--dipole
                 model into {Tanford--Kirkwood} theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1468--1473",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Walker:1995:ASG,
  author =       "P. Duane Walker and Paul G. Mezey and Gerald M.
                 Maggiora and Mark A. Johnson and James D. Petke",
  title =        "Application of the shape group method to
                 conformational processes: {Shape} and conjugation
                 changes in the conformers of 2-phenyl pyrimidine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1474--1482",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{St-Amant:1995:CMG,
  author =       "Alain St.-Amant and Wendy D. Cornell and Peter A.
                 Kollman and Thomas A. Halgren",
  title =        "Calculation of molecular geometries, relative
                 conformational energies, dipole moments, and molecular
                 electrostatic potential fitted charges of small organic
                 molecules of biochemical interest by density functional
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1483--1506",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cesco:1995:NET,
  author =       "J. C. Cesco and C. C. Denner and A. E. Rosso and J. E.
                 Perez and F. S. Ortiz and R. H. Contreras and C. G.
                 Giribet and M. C. Ruiz {De Az{\'u}a}",
  title =        "Numerical evaluation of three- and four-center
                 bielectronic integrals using exponential-type atomic
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1507--1512",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Erion:1995:CRF,
  author =       "Mark D. Erion and M. Rami Reddy",
  title =        "Calculation of relative free energy differences for
                 the covalent hydration of organic compounds: a combined
                 quantum mechanical and free energy perturbation study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1513--1521",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:HAL,
  author =       "Bernard R. Brooks and Du{\v{s}}anka
                 Jane{\v{z}}i{\v{c}} and Martin Karplus",
  title =        "Harmonic analysis of large systems. {I}.
                 {Methodology}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1522--1542",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janezic:1995:HALa,
  author =       "D{\v{s}}anka Jane{\v{z}}i{\v{c}} and Bernard R.
                 Brooks",
  title =        "Harmonic analysis of large systems. {II}. {Comparison}
                 of different protein models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1543--1553",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janezic:1995:HALb,
  author =       "Du{\v{s}}anka Jane{\v{z}}i{\v{c}} and Richard M.
                 Venable and Bernard R. Brooks",
  title =        "Harmonic analysis of large systems. {III}.
                 {Comparison} with molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "1554--1566",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1995:Ml,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "16",
  number =       "12",
  pages =        "fmi",
  month =        dec,
  year =         "1995",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540161201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Spackman:1996:PDC,
  author =       "Mark A. Spackman",
  title =        "Potential derived charges using a geodesic point
                 selection scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "1--18",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<1::AID-JCC1>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tunon:1996:CDF,
  author =       "I. Tu{\~n}{\'o}n and M. T. C. Martins-Costa and C.
                 Millot and M. F. Ruiz-L{\'o}pez and J. L. Rivail",
  title =        "A coupled density functional-molecular mechanics
                 {Monte Carlo} simulation method: the water molecule in
                 liquid water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "19--29",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<19::AID-JCC2>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Burk:1996:SNB,
  author =       "Peeter Burk and Ilmar A. Koppel and Ivar Koppel and
                 Lev M. Yagupolskii and Robert W. Taft",
  title =        "Superacidity of neutral {Br{\"o}nsted} acids in gas
                 phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "30--41",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<30::AID-JCC3>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Castell:1996:RSS,
  author =       "O. Castell and V. M. Garc{\'\i}a and C. Bo and R.
                 Caballol",
  title =        "Relative stability of the {$^3$A$_2$}, {$^1$A$_2$},
                 and {$^1$A$_1$} states of phenylnitrene: a
                 difference-dedicated configuration interaction
                 calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "42--48",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<42::AID-JCC4>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Peng:1996:URI,
  author =       "Chunyang Peng and Philippe Y. Ayala and H. Bernhard
                 Schlegel and Michael J. Frisch",
  title =        "Using redundant internal coordinates to optimize
                 equilibrium geometries and transition states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "49--56",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cossi:1996:AFD,
  author =       "Maurizio Cossi and Benedetta Mennucci and Roberto
                 Cammi",
  title =        "Analytical first derivatives of molecular surfaces
                 with respect to nuclear coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "57--73",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Delfini:1996:PAD,
  author =       "D. Delfini and C. Nicolini and E. A. Carrara",
  title =        "Performance analysis of the double-iterated {Kalman}
                 filter for molecular structure estimation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "74--86",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<74::AID-JCC7>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bakowies:1996:STE,
  author =       "Dirk Bakowies and Walter Thiel",
  title =        "Semiempirical treatment of electrostatic potentials
                 and partial charges in combined quantum mechanical and
                 molecular mechanical approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "87--108",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<87::AID-JCC8>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Foster:1996:THP,
  author =       "Ian T. Foster and Jeffrey L. Tilson and Albert F.
                 Wagner and Ron L. Shepard and Robert J. Harrison and
                 Rick A. Kendall and Rik J. Littlefield",
  title =        "Toward high-performance computational chemistry: {I}.
                 {Scalable Fock} matrix construction algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "109--123",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<109::AID-JCC9>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Harrison:1996:THP,
  author =       "Robert J. Harrison and Martyn F. Guest and Rick A.
                 Kendall and David E. Bernholdt and Adrian T. Wong and
                 Mark Stave and James L. Anchell and Anthony C. Hess and
                 Rik J. Littlefield and George L. Fann and Jaroslaw
                 Nieplocha and Greg S. Thomas and David Elwood and
                 Jeffrey L. Tilson and Ron L. Shepard and Albert F.
                 Wagner and Ian T. Foster and Ewing Lusk and Rick
                 Stevens",
  title =        "Toward high-performance computational chemistry: {II}.
                 {A} scalable self-consistent field program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "124--132",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<124::AID-JCC10>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "1",
  pages =        "fmi",
  day =          "15",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Reiling:1996:TIE,
  author =       "Stephan Reiling and J{\"u}rgen Brickmann and Michael
                 Schlenkrich and Philippe A. Bopp",
  title =        "Theoretical investigations on 1,2-ethanediol: the
                 problem of intramolecular hydrogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "133--147",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<133::AID-JCC1>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tunon:1996:CHF,
  author =       "I{\~n}aki Tu{\~n}{\'o}n and Manuel F. Ruiz-L{\'o}pez
                 and Daniel Rinaldi and Juan Bertr{\'a}n",
  title =        "Computation of hydration free energies using a
                 parameterized continuum model: {Study} of equilibrium
                 geometries and reactive processes in water solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "148--155",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Giordan:1996:PAN,
  author =       "Marcelo Giordan and Rog{\'e}rio Custodio and Jos{\'e}
                 Roberto Trigo",
  title =        "Pyrrolizidine alkaloids necine bases: ab initio,
                 semiempirical, and molecular mechanics approaches to
                 molecular properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "156--166",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<156::AID-JCC3>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{deAzevedo:1996:CAI,
  author =       "Ana Luiza M. S. de Azevedo and Ben{\'\i}cio B. Neto
                 and Ieda S. Scarminio and Anselmo E. de Oliveira and
                 Roy E. Bruns",
  title =        "A chemometric analysis of ab initio vibrational
                 frequencies and infrared intensities of methyl
                 fluoride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "167--177",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<167::AID-JCC4>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Panin:1996:DCM,
  author =       "A. I. Panin and O. V. Sizova",
  title =        "Direct {CI} method in restricted configuration
                 spaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "178--184",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<178::AID-JCC5>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wiberg:1996:SEC,
  author =       "Kenneth B. Wiberg and Henry Castejon and Todd A.
                 Keith",
  title =        "Solvent effects: 6. {A} comparison between gas phase
                 and solution acidities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "185--190",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<185::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Yoneda:1996:MDS,
  author =       "Shigetaka Yoneda and Masako Kitazawa and Hideaki
                 Umeyama",
  title =        "Molecular dynamics simulation of a rhinovirus capsid
                 under rotational symmetry boundary conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "191--203",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<191::AID-JCC7>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sawyer:1996:SCS,
  author =       "Alesia Sawyer and Erica Sullivan and Yitbarek H.
                 Mariam",
  title =        "A semiempirical computational study of electron
                 transfer reactivity of one- vs. two-ring model systems
                 for anthracycline pharmacophores. {I}. {A} rationale
                 for mode of action",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "204--225",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<204::AID-JCC8>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kikuchi:1996:ICA,
  author =       "Takeshi Kikuchi",
  title =        "Inter-{C}$^\alpha$ atomic potentials derived from the
                 statistics of average interresidue distances in
                 proteins: {Application} to bovine pancreatic trypsin
                 inhibitor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "226--237",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<226::AID-JCC9>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jung:1996:MMC,
  author =       "Seunho Jung and Dugki Min and Rawle I. Hollingsworth",
  title =        "A {Metropolis Monte Carlo} method for analyzing the
                 energetics and dynamics of lipopolysaccharide
                 supramolecular structure and organization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "238--249",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<238::AID-JCC10>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Heffelfinger:1996:CBT,
  author =       "Grant S. Heffelfinger and Martin E. Lewitt",
  title =        "A comparison between two massively parallel algorithms
                 for {Monte Carlo} computer simulation: an investigation
                 in the grand canonical ensemble",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "250--265",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960130)17:2<250::AID-JCC11>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "2",
  pages =        "fmi",
  day =          "30",
  month =        jan,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{VanDam:1996:IDI,
  author =       "H. J. J. {Van Dam} and J. H. {Van Lenthe} and G. L. G.
                 Sleijpen and H. A. {Van Der Vorst}",
  title =        "An improvement of {Davidson}'s iteration method:
                 Applications to {MRCI} and {MRCEPA} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "267--272",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<267::AID-JCC1>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/authors/v/vandervorst-henk-a.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Harris:1996:CSF,
  author =       "Dan Harris and Gilda Loew",
  title =        "Comparative study of free energies of solvation of
                 phenylimidazole inhibitors of cytochrome {P450} {\em
                 cam\/} by free energy simulation, {AMSOL}, and {Poisson
                 Boltzmann} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "273--288",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<273::AID-JCC2>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Domotor:1996:TPA,
  author =       "Gy. D{\"o}m{\"o}t{\"o}r and M. I. B{\'a}n and L. L.
                 Stach{\'o}",
  title =        "Theoretical and practical aspects of the convergence
                 properties of the dynamically defined reaction path
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "289--297",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<289::AID-JCC3>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jursic:1996:ISH,
  author =       "Branko S. Jursic and Zoran Zdravkovski",
  title =        "An ab initio study of heterodienophiles addition to
                 2,3-diaza-1,3-butadiene: an example of endo-lone-pair
                 effect on the reaction energy barrier",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "298--305",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<298::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Clare:1996:SIS,
  author =       "B. W. Clare and P. J. Jennings and J. C. L. Cornish
                 and G. T. Hefter and D. J. Santjojo",
  title =        "Simulation of the infrared spectra of amorphous
                 silicon alloys",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "306--312",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<306::AID-JCC5>3.0.CO;2-Z",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wang:1996:CDG,
  author =       "Youliang Wang and Raymond A. Poirier",
  title =        "Computational developments in generalized valence bond
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "313--325",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<313::AID-JCC6>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Plimpton:1996:NPM,
  author =       "Steve Plimpton and Bruce Hendrickson",
  title =        "A new parallel method for molecular dynamics
                 simulation of macromolecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "326--337",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<326::AID-JCC7>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ding:1996:GZW,
  author =       "Yanbo Ding and Karsten Krogh-Jespersen",
  title =        "The 1:1 glycine zwitterion-water complex: an ab initio
                 electronic structure study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "338--349",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Shen:1996:EBE,
  author =       "Jian Shen and John Wendoloski",
  title =        "Electrostatic binding energy calculation using the
                 finite difference solution to the linearized
                 {Poisson--Boltzmann} equation: {Assessment} of its
                 accuracy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "350--357",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<350::AID-JCC9>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Platt:1996:ROS,
  author =       "Daniel E. Platt and B. David Silverman",
  title =        "Registration, orientation, and similarity of molecular
                 electrostatic potentials through multipole matching",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "358--366",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<358::AID-JCC10>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Francl:1996:CFE,
  author =       "Michelle Miller Francl and Christina Carey and Lisa
                 Emily Chirlian and David M. Gange",
  title =        "Charges fit to electrostatic potentials. {II}. {Can}
                 atomic charges be unambiguously fit to electrostatic
                 potentials?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "367--383",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199602)17:3<367::AID-JCC11>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "3",
  pages =        "fmi",
  month =        feb,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Allinger:1996:Ea,
  author =       "Norman L. Allinger and Paul von R. Schleyer",
  title =        "Editorial",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "385--385",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Freindorf:1996:OLJ,
  author =       "Marek Freindorf and Jiali Gao",
  title =        "Optimization of the {Lennard-Jones} parameters for a
                 combined ab initio quantum mechanical and molecular
                 mechanical potential using the 3-{21G} basis set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "386--395",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<386::AID-JCC1>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Berg:1996:MMC,
  author =       "Ulf Berg and Nina Bladh",
  title =        "Molecular mechanics calculations of conjugated amides
                 and an ab initio investigation of acrylamide and its
                 $\beta$-amino derivative: {Conformational} analysis and
                 rotational barriers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "396--408",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<396::AID-JCC2>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Falk:1996:DSN,
  author =       "Michael Falk and Peter F. Spierenburg and John A.
                 Walter",
  title =        "Determination of the stereochemistry of natural
                 products from nuclear magnetic resonance data by
                 constrained molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "409--417",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<409::AID-JCC3>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gulukota:1996:PDU,
  author =       "Kamalakar Gulukota and Sandor Vajda and Charles
                 Delisi",
  title =        "Peptide docking using dynamic programming",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "418--428",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<418::AID-JCC4>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gundertofte:1996:CCE,
  author =       "Klaus Gundertofte and Tommy Liljefors and Per-ola
                 Norrby and Ingrid Pettersson",
  title =        "A comparison of conformational energies calculated by
                 several molecular mechanics methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "429--449",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<429::AID-JCC5>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Reiling:1996:FFP,
  author =       "Stephan Reiling and Michael Schlenkrich and J{\"u}rgen
                 Brickmann",
  title =        "Force field parameters for carbohydrates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "450--468",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<450::AID-JCC6>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ballestrero:1996:MDP,
  author =       "P. Ballestrero and P. Baglietto and C. Ruggiero",
  title =        "Molecular dynamics for proteins: {Performance}
                 evaluation on massively parallel computers based on
                 mesh networks using a space decomposition approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "469--475",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<469::AID-JCC7>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Endo:1996:NIM,
  author =       "Shigeru Endo and Junichi Higo and Kuniaki Nagayama and
                 Hiroshi Wako",
  title =        "New implementation of and the modeling by the extended
                 simulated annealing process to structures of {T4}
                 lysozyme mutants at the 86th residue",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "476--488",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199603)17:4<476::AID-JCC8>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "4",
  pages =        "fmi",
  month =        mar,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Allinger:1996:Eb,
  author =       "Norman L. Allinger and Paul von R. Schleyer",
  title =        "Editorial",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "489--489",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Halgren:1996:MMFa,
  author =       "Thomas A. Halgren",
  title =        "Merck molecular force field. {I}. {Basis}, form,
                 scope, parameterization, and performance of {MMFF94}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "490--519",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Halgren:1996:MMFb,
  author =       "Thomas A. Halgren",
  title =        "Merck molecular force field. {II}. {MMFF94} {van der
                 Waals} and electrostatic parameters for intermolecular
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "520--552",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<520::AID-JCC2>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Halgren:1996:MMFc,
  author =       "Thomas A. Halgren",
  title =        "Merck molecular force field. {III}. {Molecular}
                 geometries and vibrational frequencies for {MMFF94}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "553--586",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<553::AID-JCC3>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Halgren:1996:MMFd,
  author =       "Thomas A. Halgren and Robert B. Nachbar",
  title =        "Merck molecular force field. {IV}. conformational
                 energies and geometries for {MMFF94}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "587--615",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<587::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Halgren:1996:MMFe,
  author =       "Thomas A. Halgren",
  title =        "Merck molecular force field. {V}. {Extension} of
                 {MMFF94} using experimental data, additional
                 computational data, and empirical rules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "616--641",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<616::AID-JCC5>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Allinger:1996:IFF,
  author =       "Norman L. Allinger and Kuohsiang Chen and Jenn-Huei
                 Lii",
  title =        "An improved force field {(MM4)} for saturated
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "642--668",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<642::AID-JCC6>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nevins:1996:MMMa,
  author =       "Neysa Nevins and Kuohsiang Chen and Norman L.
                 Allinger",
  title =        "Molecular mechanics {(MM4)} calculations on alkenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "669--694",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<669::AID-JCC7>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nevins:1996:MMMb,
  author =       "Neysa Nevins and Jenn-Huei Lii and Norman L.
                 Allinger",
  title =        "Molecular mechanics {(MM4)} calculations on conjugated
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "695--729",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<695::AID-JCC8>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nevins:1996:MMMc,
  author =       "Neysa Nevins and Norman L. Allinger",
  title =        "Molecular mechanics {(MM4)} vibrational frequency
                 calculations for alkenes and conjugated hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "730--746",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<730::AID-JCC9>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Allinger:1996:HEC,
  author =       "Norman L. Allinger and Kuohsiang Chen and J. A.
                 Katzenellenbogen and Scott R. Wilson and Gregory M.
                 Anstead",
  title =        "Hyperconjugative effects on carbon--carbon bond
                 lengths in molecular mechanics {(MM4)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "747--755",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0.CO;2-5",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "5--6",
  pages =        "fmi",
  month =        apr,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Kneisler:1996:IDF,
  author =       "John R. Kneisler and Norman L. Allinger",
  title =        "Ab initio and density functional theory study of
                 structures and energies for dimethoxymethane as a model
                 for the anomeric effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "757--766",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<757::AID-JCC1>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Csonka:1996:SCI,
  author =       "G{\'a}bor I. Csonka and P{\'a}l Hencsei",
  title =        "The structure of 1-chlorosilatrane: an ab initio
                 molecular orbital and a density functional theory
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "767--780",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<767::AID-JCC2>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Stegmann:1996:SPT,
  author =       "Ralf Stegmann and Gernot Frenking",
  title =        "Silaacetylene: a possible target for experimental
                 studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "781--789",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<781::AID-JCC3>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nakajima:1996:REM,
  author =       "Hideo Nakajima and Ohgi Takahashi and Osamu Kikuchi",
  title =        "Rapid evaluation of molecular electrostatic potential
                 maps for amino acids, peptides, and proteins by
                 empirical functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "790--805",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<790::AID-JCC4>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Luque:1996:EMS,
  author =       "F. J. Luque and M. Bachs and C. Alem{\'a}n and Modesto
                 Orozco",
  title =        "Extension of {MST\slash SCRF} method to organic
                 solvents: ab initio and semiempirical parametrization
                 for neutral solutes in {CCl$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "806--820",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<806::AID-JCC5>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Perczel:1996:PMX,
  author =       "Andr{\'a}s Perczel and {\"O}d{\"o}n Farkas and Imre G.
                 Csizmadia",
  title =        "Peptide models {XVI}. {The} identification of selected
                 {HCO--L--SER--NH$_2$} conformers via a systematic grid
                 search using ab initio potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "821--834",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<821::AID-JCC6>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jursic:1996:DFG,
  author =       "Branko S. Jursic",
  title =        "Density functional {Gaussian}-type orbital approach in
                 theoretical study of {S$_2$F$_2$} isomerization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "835--840",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<835::AID-JCC7>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Seponer:1996:BSC,
  author =       "Jire{\'\i} Seponer and Jerzy Leszczynski and Pavel
                 Hobza",
  title =        "Base stacking in cytosine dimer. {A} comparison of
                 correlated ab initio calculations with three empirical
                 potential models and density functional theory
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "841--850",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<841::AID-JCC8>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cao:1996:MSI,
  author =       "Xiaoping Cao and Muzhen Liao and Xuejun Chen and Bo
                 Li",
  title =        "Molecular symmetry and ab initio calculations. {II}.
                 {Symmetry}-matrix and symmetry-supermatrix in the
                 {Dirac-Fock} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "851--863",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<851::AID-JCC9>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Zauhar:1996:FSE,
  author =       "Randy J. Zauhar and Alexander Varnek",
  title =        "A fast and {Space}-efficient boundary element method
                 for computing electrostatic and hydration effects in
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "864--877",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<864::AID-JCC10>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Yoshioki:1996:IDG,
  author =       "Shuzo Yoshioki",
  title =        "Internal dynamics of a globular protein in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "878--887",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<878::AID-JCC11>3.0.CO;2-7",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Baker:1996:LTS,
  author =       "Jon Baker and Fora Chan",
  title =        "The location of transition states: a comparison of
                 {Cartesian}, {$Z$}-matrix, and natural internal
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "888--904",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Lopez:1996:ISF,
  author =       "Ram{\'o}n L{\'o}pez and Jos{\'e} A. Sordo and
                 Tom{\'a}s L. Sordo and Paul von Ragu{\'e} Schleyer",
  title =        "Ab initio study of the formation of {C$_3$H$_3^+$}
                 from the reaction of {CH$_3^+$} with acetylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "905--909",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<905::AID-JCC13>3.0.CO;2-9",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tomimoto:1996:CAN,
  author =       "Masaki Tomimoto and Nobuhiro Go and Hiroshi Wako",
  title =        "Conformational analysis of nucleic acid molecules with
                 flexible furanose rings in dihedral angle space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "910--917",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<910::AID-JCC14>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "7",
  pages =        "fmi",
  month =        may,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Buchachenko:1996:DAQ,
  author =       "A. A. Buchachenko and A. Yu. Baisogolov and N. F.
                 Stepanov",
  title =        "Decoupling approximations for quantum vibrational
                 predissociation dynamics: the tests on the low-level
                 golden rule approaches for some rare gas --- {Cl$_2$},
                 {ICl} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "919--930",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<919::AID-JCC1>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Black:1996:EBP,
  author =       "Delbert R. Black and Craig G. Parker and S. Scott
                 Zimmerman and Milton L. Lee",
  title =        "Enantioselective binding of $\alpha$-pinene and of
                 some cyclohexanetriol derivatives by cyclodextrin
                 hosts: a molecular modeling study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "931--939",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<931::AID-JCC2>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liang:1996:PAR,
  author =       "Guyan Liang and Peter C. Fox and J. Phillip Bowen",
  title =        "Parameter analysis and refinement toolkit system and
                 its application in {MM3} parameterization for phosphine
                 and its derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "940--953",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<940::AID-JCC3>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Forst:1996:SDS,
  author =       "Wendell Forst",
  title =        "Sum and density of states of polyatomic systems with
                 hindered rotors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "954--961",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<954::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bliznyuk:1996:NCMa,
  author =       "Andrey A. Bliznyuk and Jill E. Gready",
  title =        "Numerical calculation of molecular surface area. {I}.
                 {Assessment} of errors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "962--969",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<962::AID-JCC5>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bliznyuk:1996:NCMb,
  author =       "Andrey A. Bliznyuk and Jill E. Gready",
  title =        "Numerical calculation of molecular surface area. {II}.
                 {Speed} of calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "970--975",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<970::AID-JCC6>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Fenley:1996:FAM,
  author =       "Marcia O. Fenley and Wilma K. Olson and Kiat Chua and
                 Alexander H. Boschitsch",
  title =        "Fast adaptive multipole method for computation of
                 electrostatic energy in simulations of polyelectrolyte
                 {DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "976--991",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<976::AID-JCC7>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Dec 1998",
}

@Article{Covick:1996:PPT,
  author =       "Lawrence A. Covick and Kenneth M. Sando",
  title =        "Portable, parallel transformation:
                 {Distributed-Memory} approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "992--1001",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<992::AID-JCC8>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Carlacci:1996:LPP,
  author =       "Louis Carlacci and S. Walter Englander",
  title =        "Loop problem in proteins: {Developments} on {Monte
                 Carlo} simulated annealing approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "1002--1012",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<1002::AID-JCC9>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Li:1996:MMS,
  author =       "Shusen Li and Ching-Hsien Huang",
  title =        "Molecular mechanics simulation studies of dienoic
                 hydrocarbons: {From} alkenes to
                 1-{Palmitoyl}-2-linoleoyl-phosphatidylcholines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "1013--1024",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<1013::AID-JCC10>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Reva:1996:LMA,
  author =       "Boris A. Reva and Michel F. Sanner and Arthur J. Olson
                 and Alexei V. Finkelstein",
  title =        "Lattice modeling: {Accuracy} of energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "1025--1032",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<1025::AID-JCC11>3.0.CO;2-D",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pappu:1996:EMR,
  author =       "Rohit V. Pappu and William J. Schneller and David L.
                 Weaver",
  title =        "Electrostatic multipole representation of a
                 polypeptide chain: an algorithm for simulation of
                 polypeptide properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "1033--1055",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<1033::AID-JCC12>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tatewaki:1996:ASR,
  author =       "Hiroshi Tatewaki and Shinichi Katsuki and Yoshiko
                 Sakai and Eisaku Miyoshi",
  title =        "Applications of spectral-{Representation} model as a
                 potential method for {Cu} clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "1056--1067",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<1056::AID-JCC13>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ott:1996:PGF,
  author =       "Karl-Heinz Ott and Bernd Meyer",
  title =        "Parametrization of {GROMOS} force field for
                 oligosaccharides and assessment of efficiency of
                 molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "1068--1084",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199606)17:8<1068::AID-JCC14>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "8",
  pages =        "fmi",
  month =        jun,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Krissinel:1996:SSD,
  author =       "Evgenii B. Krissinel' and Noam Agmon",
  title =        "Spherical symmetric diffusion problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1085--1098",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1085::AID-JCC1>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Siegbahn:1996:MDH,
  author =       "Per E. M. Siegbahn",
  title =        "Models for the description of the {H$_3$O$^+$ and
                 OH$^-$} ions in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1099--1107",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1099::AID-JCC2>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Li:1996:ETI,
  author =       "Xiang-Yuan Li and An-Min Tian and Fu-Cheng He and
                 Guo-Sen Yan",
  title =        "Electron transfer integral between two zero-overlap
                 states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1108--1111",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1108::AID-JCC3>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chipot:1996:AAP,
  author =       "Christophe Chipot and Peter A. Kollman and David A.
                 Pearlman",
  title =        "Alternative approaches to potential of mean force
                 calculations: {Free} energy perturbation versus
                 thermodynamic integration. {Case} study of some
                 representative nonpolar interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1112--1131",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1112::AID-JCC4>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Blondel:1996:NFD,
  author =       "Arnaud Blondel and Martin Karplus",
  title =        "New formulation for derivatives of torsion angles and
                 improper torsion angles in molecular mechanics:
                 {Elimination} of singularities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1132--1141",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1132::AID-JCC5>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Meza:1996:CDS,
  author =       "J. C. Meza and R. S. Judson and T. R. Faulkner and A.
                 M. Treasurywala",
  title =        "A comparison of a direct search method and a genetic
                 algorithm for conformational searching",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1142--1151",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1142::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Delley:1996:HOI,
  author =       "Bernard Delley",
  title =        "High order integration schemes on the unit sphere",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1152--1155",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1152::AID-JCC7>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Svensson:1996:CNS,
  author =       "Bo R. Svensson and Clifford E. Woodward",
  title =        "{Constant-NT$\mu$} simulations: {Free} energy
                 difference method for excess adsorption",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1156--1162",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1156::AID-JCC8>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kudo:1996:ISC,
  author =       "Takako Kudo and Fujiko Hashimoto and Mark S. Gordon",
  title =        "Ab initio study of cyclic siloxanes {(H$_2$SiO)$_n$:
                 $n = 3$, $4$, $5$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1163--1170",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1163::AID-JCC9>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Treasurywala:1996:CSM,
  author =       "A. M. Treasurywala and E. P. Jaeger and M. L.
                 Peterson",
  title =        "Conformational searching methods for small molecules.
                 {III}. {Study} of stochastic methods available in
                 {SYBYL and MACROMODEL}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "1171--1182",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1171::AID-JCC10>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "9",
  pages =        "fmi",
  day =          "15",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540170901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Ribeiro-Claro:1996:SVF,
  author =       "Paulo J. A. Ribeiro-Claro and Ana Margarida Amado and
                 J. J. C. Teixeira-Dias",
  title =        "Structures and vibrational frequencies of vanadium
                 {(V)} oligomers: an ab initio study using effective
                 core potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1183--1196",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1183::AID-JCC1>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Alsberg:1996:UMM,
  author =       "Bj{\o}rn K. Alsberg and Vidar R. Jensen and Knut J.
                 B{\o}rve",
  title =        "Use of multivariate methods in the analysis of
                 calculated reaction pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1197--1216",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1197::AID-JCC2>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gunn:1996:PIP,
  author =       "John R. Gunn and Richard A. Friesner",
  title =        "Parallel implementation of a protein structure
                 refinement algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1217--1228",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1217::AID-JCC3>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Beroza:1996:CAA,
  author =       "P. Beroza and D. R. Fredkin",
  title =        "Calculation of amino acid {$pK_a$s} in a protein from
                 a continuum electrostatic model: Method and sensitivity
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1229--1244",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1229::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wu:1996:PVO,
  author =       "Guang Wu and S. Jacobs and M. G. Verbruggen and A. T.
                 H. Lenstra and C. van Alsenoy and H. J. Geise and L.
                 van Meervelt",
  title =        "Phenylene vinylene oligomers studied by theoretical
                 methods: {Joint} analysis of computational and {X}-ray
                 results of the configurational isomers of
                 1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1245--1257",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:10<1245::AID-JCC5>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Du:1996:DFS,
  author =       "Qishi Du and Gustavo A. Arteca",
  title =        "Derivation of fused-sphere molecular surfaces from
                 properties of the electrostatic potential
                 distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1258--1268",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1258::AID-JCC6>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kumar:1996:MFE,
  author =       "Shankar Kumar and Philip W. Payne and Maximiliano
                 V{\'a}squez",
  title =        "Method for free-energy calculations using iterative
                 techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1269--1275",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1269::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Komatsu:1996:QCF,
  author =       "T. Komatsu and T. Noro and F. Sasaki and H. Tatewaki",
  title =        "Quality of correlating functions generated from
                 commonly used basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "1276--1286",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1276::AID-JCC8>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "10",
  pages =        "fmi",
  day =          "30",
  month =        jul,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Lensink:1996:SIM,
  author =       "Marc F. Lensink and Janez Mavri and Herman J. C.
                 Berendsen",
  title =        "Simultaneous integration of mixed quantum-classical
                 systems by density matrix evolution equations using
                 interaction representation and adaptive time step
                 integrator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1287--1295",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1287::AID-JCC1>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kroemer:1996:DED,
  author =       "Romano T. Kroemer and Peter Hecht and Klaus R. Liedl",
  title =        "Different electrostatic descriptors in comparative
                 molecular field analysis: a comparison of molecular
                 electrostatic and {Coulomb} potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1296--1308",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1296::AID-JCC2>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ventura:1996:DFS,
  author =       "Oscar N. Ventura and Martina Kieninger and Elena L.
                 Coiti{\~n}o",
  title =        "Density functional study of isomerization of fluoro-
                 and chloroformaldehyde radical cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1309--1317",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1309::AID-JCC3>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Patchkovskii:1996:ASD,
  author =       "Serguei Patchkovskii and Walter Thiel",
  title =        "Analytical second derivatives of the energy in {MNDO}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1318--1327",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1318::AID-JCC4>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kandadai:1996:SSP,
  author =       "N. Swamy Kandadai and M. Rami Reddy",
  title =        "Solution structure of papain as studied by molecular
                 mechanics and molecular dynamics techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1328--1338",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1328::AID-JCC5>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{McDowell:1996:DMD,
  author =       "S. A. C. McDowell",
  title =        "Dipole moment derivatives and integrated intensities
                 for the vibrational transitions of {N$_2$} {\ldots}
                 {HF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1339--1343",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1339::AID-JCC6>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Zhou:1996:FDS,
  author =       "Zhongxiang Zhou and Philip Payne and Max Vasquez and
                 Nat Kuhn and Michael Levitt",
  title =        "Finite-difference solution of the {Poisson--Boltzmann}
                 equation: {Complete} elimination of self-energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1344--1351",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1344::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cioslowski:1996:EAQ,
  author =       "Jerzy Cioslowski and Boris B. Stefanov and Pere
                 Constans",
  title =        "Efficient algorithm for quantitative assessment of
                 similarities among atoms in molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1352--1358",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1352::AID-JCC8>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Couty:1996:BST,
  author =       "Marc Couty and Michael B. Hall",
  title =        "Basis sets for transition metals: {Optimized} outer
                 $p$ functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1359--1370",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1359::AID-JCC9>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Llano:1996:BCR,
  author =       "Jorge Llano and Luis A. Montero",
  title =        "$\pi$-Bonding contribution to restricted internal
                 rotations in saccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1371--1384",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1371::AID-JCC10>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tirado-Rives:1996:VMM,
  author =       "Julian Tirado-Rives and William L. Jorgensen",
  title =        "Viability of molecular modeling with {Pentium}-based
                 {PCs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "1385--1386",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1385::AID-JCC11>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "11",
  pages =        "fmi",
  month =        aug,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Nov 2004",
}

@Article{Aihara:1996:FTI,
  author =       "Jun-Ichi Aihara and Sumio Oe and Mitsuho Yoshida and
                 Eiji {\=O}sawa",
  title =        "Further test of the isolated pentagon rule:
                 {Thermodynamic} and kinetic stabilities of {C$_{84}$}
                 fullerene isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1387--1394",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1387::AID-JCC1>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{McGaughey:1996:IMM,
  author =       "Georgia B. McGaughey and Eugene L. Stewart and J.
                 Phillip Bowen",
  title =        "Ab initio and molecular mechanics {(MM2 and MM3)}
                 calculations of positively charged conjugated
                 nitrogen-containing compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1395--1405",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1395::AID-JCC2>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Reindl:1996:NME,
  author =       "Bernd Reindl and Timothy Clark and Paul {v. R.
                 Schleyer}",
  title =        "A new method for empirical force field calculations on
                 localized and delocalized carbocations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1406--1430",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1406::AID-JCC3>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chesnut:1996:AEC,
  author =       "D. B. Chesnut and E. F. C. Byrd",
  title =        "Accurate estimation of correlation energies using
                 locally dense basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1431--1443",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1431::AID-JCC4>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Heard:1996:HSP,
  author =       "George L. Heard and Brian F. Yates",
  title =        "Hybrid supermolecule-polarizable continuum approach to
                 solvation: {Application} to the mechanism of the
                 {Stevens} rearrangement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1444--1452",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1444::AID-JCC5>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cheng:1996:SST,
  author =       "Betty Cheng and Akbar Nayeem and Harold A. Scheraga",
  title =        "From secondary structure to three-dimensional
                 structure: {Improved} dihedral angle probability
                 distribution function for use with energy searches for
                 native structures of polypeptides and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1453--1480",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1453::AID-JCC6>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gresh:1996:CBE,
  author =       "Nohad Gresh and David R. Garmer",
  title =        "Comparative binding energetics of {Mg$^{2+}$},
                 {Ca$^{2+}$}, {Zn$^{2+}$}, and {Cd$^{2+}$} to
                 biologically relevant ligands: {Combined} ab initio
                 {SCF} supermolecule and molecular mechanics
                 investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "1481--1495",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1481::AID-JCC7>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mk,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "12",
  pages =        "fmi",
  month =        sep,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Danielewski:1996:GSI,
  author =       "M. Danielewski and R. Filipek",
  title =        "Generalized solution of interdiffusion problem:
                 {Optimal} approach for multicomponent bounded systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1497--1507",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1497::AID-JCC1>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kieninger:1996:CEP,
  author =       "Martina Kieninger and S{\'a}ndor Suhai",
  title =        "Conformational and energetic properties of the ammonia
                 dimer --- comparison of {post-Hartree--Fock} and
                 density functional methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1508--1519",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1508::AID-JCC2>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Varnek:1996:TCE,
  author =       "A. Varnek and G. Wipff",
  title =        "Theoretical calculations of extraction selectivity:
                 {Alkali} cation complexes of calix[4]-bis-crown6 in
                 pure water, chloroform, and at a water\slash chloroform
                 interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1520--1531",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1520::AID-JCC3>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hudson:1996:IIE,
  author =       "Charles E. Hudson and David J. McAdoo and C. S. Giam",
  title =        "The isomers of ionized ethane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1532--1540",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1532::AID-JCC4>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cornell:1996:ASD,
  author =       "Wendy D. Cornell and Maria P. Ha and Yax Sun and Peter
                 A. Kollman",
  title =        "Application of a simple diagonal force field to the
                 simulation of cyclopentane conformational dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1541--1548",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1541::AID-JCC5>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Augspurger:1996:EDH,
  author =       "Joseph D. Augspurger and Harold A. Scheraga",
  title =        "An efficient, differentiable hydration potential for
                 peptides and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1549--1558",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1549::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Braga:1996:NFG,
  author =       "J. P. Braga and J. C. Belchior",
  title =        "Normalization of the {Fox--Goodwin} algorithm to
                 calculate scattering matrices in an adiabatic basis at
                 low and high collision energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1559--1563",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1559::AID-JCC7>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kerdcharoen:1996:BMD,
  author =       "Teerakiat Kerdcharoen and Klaus R. Liedl and Bernd M.
                 Rode",
  title =        "Bidirectional molecular dynamics: {Interpretation} in
                 terms of a modern formulation of classical mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1564--1570",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1564::AID-JCC8>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Feller:1996:RDS,
  author =       "David Feller",
  title =        "The role of databases in support of computational
                 chemistry calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "1571--1586",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:A,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "ii--ii",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Anonymous:1996:Ml,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "13",
  pages =        "fmi",
  month =        oct,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{AAqvist:1996:CAB,
  author =       "Johan {\AA}qvist",
  title =        "Calculation of absolute binding free energies for
                 charged ligands and effects of long-range electrostatic
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1587--1597",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1587::AID-JCC1>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cummins:1996:SEA,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Solvent effects in active-site molecular dynamics
                 simulations on the binding of 8-methyl-{N5}-deazapterin
                 and 8-methylpterin to dihydrofolate reductase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1598--1611",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1598::AID-JCC2>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Taverner:1996:IAA,
  author =       "B. Craig Taverner",
  title =        "Improved algorithm for accurate computation of
                 molecular solid angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1612--1623",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1612::AID-JCC3>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Zhu:1996:IIC,
  author =       "Chuan-Bao Zhu and Ji-Min Yan",
  title =        "Investigation of interaction in {C$_{60}$} embedded
                 complexes {(X@C$_{60}$) (X = alkali or halogen)} at a
                 series of radial positions by {Buckingham} potential
                 function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1624--1632",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1624::AID-JCC4>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Antosiewicz:1996:CIS,
  author =       "Jan Antosiewicz and James M. Briggs and Adrian H.
                 Elcock and Michael K. Gilson and J. Andrew McCammon",
  title =        "Computing ionization states of proteins with a
                 detailed charge model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1633--1644",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1633::AID-JCC5>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jelski:1996:NVS,
  author =       "Daniel A. Jelski and Randall H. Haley and Joel M.
                 Bowman",
  title =        "New vibrational self-consistent field program for
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1645--1652",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1645::AID-JCC6>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Grant:1996:FMM,
  author =       "J. A. Grant and M. A. Gallardo and B. T. Pickup",
  title =        "A fast method of molecular shape comparison: a simple
                 application of a {Gaussian} description of molecular
                 shape",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1653--1666",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1653::AID-JCC7>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kono:1996:NMS,
  author =       "Hidetoshi Kono and Junta Doi",
  title =        "A new method for side-chain conformation prediction
                 using a {Hopfield} network and reproduced rotamers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "1667--1683",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1667::AID-JCC8>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mm,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "14",
  pages =        "fmi",
  day =          "15",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Lemak:1996:MDS,
  author =       "A. S. Lemak and N. K. Balabaev",
  title =        "Molecular dynamics simulation of a polymer chain in
                 solution by collisional dynamics method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1685--1695",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1685::AID-JCC1>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Williams:1996:IMS,
  author =       "Stephen D. Williams and Warren Harper and Gleb
                 Mamantov and Louis J. Tortorelli and George Shankle",
  title =        "Ab initio {MO} study of selected aluminum and boron
                 chlorides and fluorides: {Comparison} with {$^{11}$B
                 NMR} spectra of a tetrachloroborate melt",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1696--1711",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1696::AID-JCC2>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Campbell:1996:APH,
  author =       "Graham Campbell and Yuefan Deng and James Glimm and
                 Yuan Wang and Qiqing Yu and Mois{\'e}s Eisenberg and
                 Arthur Grollman",
  title =        "Analysis and prediction of hydrogen bonding in
                 protein-{DNA} complexes using parallel processors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1712--1725",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1712::AID-JCC3>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kuczera:1996:OMC,
  author =       "Krzysztof Kuczera",
  title =        "One- and multidimensional conformational free energy
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1726--1749",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1726::AID-JCC4>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bradley:1996:LES,
  author =       "R. E. Bradley and S. Windwer",
  title =        "Loop-erased self-avoiding random walks in four and
                 five dimensions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1750--1756",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1750::AID-JCC5>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mizan:1996:CRF,
  author =       "Tahmid I. Mizan and Phillip E. Savage and Robert M.
                 Ziff",
  title =        "Comparison of rigid and flexible simple point charge
                 water models at supercritical conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1757--1770",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1757::AID-JCC6>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Laidig:1996:ORA,
  author =       "Keith E. Laidig and Andrew Streitwieser",
  title =        "Origins of relative acidity: {First} and second period
                 hydrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "1771--1781",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1771::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mn,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "15",
  pages =        "fmi",
  day =          "30",
  month =        nov,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Juffer:1996:APC,
  author =       "A. H. Juffer and P. Argos and J. de Vlieg",
  title =        "Adsorption of proteins onto charged surfaces: a {Monte
                 Carlo} approach with explicit ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "1783--1803",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199612)17:16<1783::AID-JCC1>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kovacs:1996:TSI,
  author =       "Attila Kov{\'a}cs and Istv{\'a}n Kolossv{\'a}ry and
                 G{\'a}bor I. Csonka and Istv{\'a}n Hargittai",
  title =        "Theoretical study of intramolecular hydrogen bonding
                 and molecular geometry of 2-trifluoromethylphenol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "1804--1819",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199612)17:16<1804::AID-JCC2>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wu:1996:DBD,
  author =       "G. Wu and S. Jacobs and A. T. H. Lenstra and C. van
                 Alsenoy and H. J. Geise",
  title =        "2,5-Dimethoxy-1,4-bis[2-(2,4-dimethoxyphenyl)
                 ethenyl]benzene studied by quantum chemical
                 calculations and single crystal {X}-ray diffraction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "1820--1835",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199612)17:16<1820::AID-JCC3>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ionova:1996:EVC,
  author =       "Irina V. Ionova and Emily A. Carter",
  title =        "Error vector choice in direct inversion in the
                 iterative subspace method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "1836--1847",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199612)17:16<1836::AID-JCC4>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rauhut:1996:CID,
  author =       "Guntram Rauhut",
  title =        "Combined ab initio and density functional study of
                 ring chain tautomerism in benzofurazan-1-oxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "1848--1856",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199612)17:16<1848::AID-JCC5>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hunt:1996:FLT,
  author =       "Nathan G. Hunt and Fred E. Cohen",
  title =        "Fast lookup tables for interatomic interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "1857--1862",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199612)17:16<1857::AID-JCC6>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1996:Mo,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "17",
  number =       "16",
  pages =        "fmi",
  month =        dec,
  year =         "1996",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540171601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2004",
}

@Article{Kolle:1997:SES,
  author =       "Christian K{\"o}lle and Karl Jug",
  title =        "Solvation effects in {SINDO1}: {Application} to
                 organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "1--8",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<1::AID-JCC1>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cruz:1997:GST,
  author =       "Elso M. Cruz and Xabier Lopez and Mart{\'\i}n Sarobe
                 and Fernando P. Coss{\'\i}o and Jesus M. Ugalde",
  title =        "{G2} study of triplet {[H$_4$, Si, P]$^+$} potential
                 energy surface: {Mechanism} for reaction of {P$^+$
                 ($^3$P)} with silane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "9--19",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<9::AID-JCC2>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Klopper:1997:SRI,
  author =       "Wim Klopper",
  title =        "Simple recipe for implementing computation of
                 first-order relativistic corrections to electron
                 correlation energies in framework of direct
                 perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "20--27",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<20::AID-JCC3>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Reindl:1997:EFFa,
  author =       "Bernd Reindl and Timothy Clark and Paul von R.
                 Schleyer",
  title =        "Empirical force-field and ab initio calculations on
                 delocalized open chain cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "28--44",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<28::AID-JCC4>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Berces:1997:GOM,
  author =       "Attila B{\'e}rces",
  title =        "Geometry optimization of metal complexes using natural
                 internal coordinates: {Representation} of skeletal
                 degrees of freedom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "45--55",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<45::AID-JCC5>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Lee:1997:TSK,
  author =       "Doyoung Lee and Chang Kon Kim and Bon-Su Lee and
                 Ikchoon Lee and Byung Choon Lee",
  title =        "A theoretical study on keto-enol tautomerization
                 involving simple carbonyl derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "56--69",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<56::AID-JCC6>3.0.CO;2-Z",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Metzger:1997:CAI,
  author =       "Thomas G. Metzger and David M. Ferguson and William A.
                 Glauser",
  title =        "A computational analysis of interaction energies in
                 methane and neopentane dimer systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "70--79",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<70::AID-JCC7>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Milik:1997:ARR,
  author =       "Mariusz Milik and Andrzej Kolinski and Jeffrey
                 Skolnick",
  title =        "Algorithm for rapid reconstruction of protein backbone
                 from alpha carbon coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "80--85",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<80::AID-JCC8>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bone:1997:EEM,
  author =       "Richard G. A. Bone and Hugo O. Villar",
  title =        "Exhaustive enumeration of molecular substructures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "86--107",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<86::AID-JCC9>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wiberg:1997:CDI,
  author =       "Kenneth B. Wiberg and Joseph W. Ochterski",
  title =        "Comparison of different ab initio theoretical models
                 for calculating isodesmic reaction energies for small
                 ring and related compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "108--114",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<108::AID-JCC10>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hermann:1997:MHS,
  author =       "Robert B. Hermann",
  title =        "Modeling hydrophobic solvation of nonspherical
                 systems: {Comparison} of use of molecular surface area
                 with accessible surface area",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "115--125",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<115::AID-JCC11>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sulzbach:1997:NCS,
  author =       "Horst M. Sulzbach and George Vacek and Peter R.
                 Schreiner and John Morrison Galbraith and Paul von R.
                 Schleyer and Henry F. {Schaefer III}",
  title =        "{NMR} chemical shielding surface of
                 {$N$-acetyl-N'-methylalaninamide}: a density functional
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "126--138",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<126::AID-JCC12>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bartels:1997:GGA,
  author =       "Christian Bartels and Peter G{\"u}ntert and Martin
                 Billeter and Kurt W{\"u}thrich",
  title =        "{GARANT}-a general algorithm for resonance assignment
                 of multidimensional nuclear magnetic resonance
                 spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "1",
  pages =        "139--149",
  day =          "15",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<139::AID-JCC13>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{McMahon:1997:OCM,
  author =       "Alan J. McMahon and Paul M. King",
  title =        "Optimization of {Carb{\'o}} molecular similarity index
                 using gradient methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "151--158",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<151::AID-JCC1>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Marquez:1997:PCS,
  author =       "Antonio M. M{\'a}rquez and Jaime Oviedo and Javier
                 Fern{\'a}ndez Sanz and Michel Dupuis",
  title =        "Parallel computation of second derivatives of {RHF}
                 energy on distributed memory computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "159--168",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<159::AID-JCC2>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{VanAalten:1997:CTC,
  author =       "D. M. F. {Van Aalten} and B. L. {De Groot} and J. B.
                 C. Findlay and H. J. C. Berendsen and A. Amadei",
  title =        "A comparison of techniques for calculating protein
                 essential dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "169--181",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<169::AID-JCC3>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Breneman:1997:QAH,
  author =       "Curt M. Breneman and Marlon Rhem",
  title =        "{QSPR} analysis of {HPLC} column capacity factors for
                 a set of high-energy materials using electronic {van
                 der Waals} surface property descriptors computed by
                 transferable atom equivalent method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "182--197",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<182::AID-JCC4>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Salzner:1997:IID,
  author =       "Ulrike Salzner and Steven M. Bachrach and Debbie C.
                 Mulhearn",
  title =        "Ab initio investigation of the {Diels--Alder} reaction
                 between {2 H}-phosphole and phosphaethene: a model for
                 phosphole dimerization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "198--210",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<198::AID-JCC5>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hill:1997:UTP,
  author =       "J{\"o}rg-R. Hill",
  title =        "Use of test particle calculations for the derivation
                 of {van der Waals} parameters used in force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "211--220",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<211::AID-JCC6>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pavelites:1997:MMF,
  author =       "Joseph J. Pavelites and Jiali Gao and Paul A. Bash and
                 Alexander D. {Mackerell Jr.}",
  title =        "A molecular mechanics force field for {NAD$^+$},
                 {NADH}, and the pyrophosphate groups of nucleotides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "221--239",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<221::AID-JCC7>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Meirovitch:1997:EMC,
  author =       "Hagai Meirovitch and Eva Meirovitch",
  title =        "Efficiency of {Monte Carlo} minimization procedures
                 and their use in analysis of {NMR} data obtained from
                 flexible peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "240--253",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<240::AID-JCC8>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rocha:1997:QMM,
  author =       "Willian R. Rocha and Wagner B. {De Almeida}",
  title =        "Quantum-mechanical and molecular mechanics
                 conformational analysis of 1,5-cyclooctadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "254--259",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<254::AID-JCC9>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bersuker:1997:LDF,
  author =       "Isaac B. Bersuker",
  title =        "Limitations of density functional theory in
                 application to degenerate states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "260--267",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<260::AID-JCC10>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bruccoleri:1997:FDP,
  author =       "Robert E. Bruccoleri and Jiri Novotny and Malcolm E.
                 Davis and Kim A. Sharp",
  title =        "Finite difference {Poisson--Boltzmann} electrostatic
                 calculations: {Increased} accuracy achieved by harmonic
                 dielectric smoothing and charge antialiasing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "268--276",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<268::AID-JCC11>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wang:1997:EAC,
  author =       "Cheuk-San Wang",
  title =        "Efficient algorithm for conformational search of
                 macrocyclic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "277--289",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<277::AID-JCC12>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Yiu:1997:CIM,
  author =       "K. F. C. Yiu and K. Y. Tam and S. C. Tsang",
  title =        "Crystal indexing method using a simulated annealing
                 algorithm with particular applications in nanocrystal
                 research",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "2",
  pages =        "290--299",
  day =          "30",
  month =        jan,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2<290::AID-JCC13>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Krack:1997:AME,
  author =       "Matthias Krack and Andreas M. K{\"o}ster and Karl
                 Jug",
  title =        "Approximate molecular electrostatic potentials from
                 semiempirical wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "301--312",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<301::AID-JCC1>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sanchez:1997:SSE,
  author =       "M. L. Sanchez and M. A. Aguilar and F. J. Olivares del
                 Valle",
  title =        "Study of solvent effects by means of averaged solvent
                 electrostatic potentials obtained from molecular
                 dynamics data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "313--322",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<313::AID-JCC2>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wang:1997:PPC,
  author =       "Zhiqiang Wang and Ruth Pachter",
  title =        "Prediction of peptide conformation: the adaptive
                 simulated annealing approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "323--329",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<323::AID-JCC3>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Csonka:1997:IDF,
  author =       "Gabor I. Csonka and Krisztina {\'E}li{\'a}s and Imre
                 G. Csizmadia",
  title =        "Ab initio and density functional study of the
                 conformational space of {$^1$C$_4\alpha$-L-fucose}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "330--342",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<330::AID-JCC4>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{David:1997:BSA,
  author =       "Laurent David and Martin J. Field",
  title =        "Basis set approach to solution of {Poisson} equation
                 for small molecules immersed in solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "343--350",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<343::AID-JCC5>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ferro:1997:IFF,
  author =       "Dino R. Ferro and Paolo Pumilia and Massimo Ragazzi",
  title =        "An improved force field for conformational analysis of
                 sulfated polysaccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "351--367",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<351::AID-JCC6>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hinsen:1997:PFC,
  author =       "Konrad Hinsen and Beno{\^\i}t Roux",
  title =        "A potential function for computer simulation studies
                 of proton transfer in acetylacetone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "368--380",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<368::AID-JCC7>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Fajardo:1997:MCS,
  author =       "Mario E. Fajardo and Jerry A. Boatz",
  title =        "{Monte Carlo} simulations of {Na} atoms in dynamically
                 disordered {Ar} systems: {Solid}, liquid, and
                 critical-point fluid {Ar}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "381--392",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<381::AID-JCC8>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Vyazovkin:1997:EAE,
  author =       "Sergey Vyazovkin",
  title =        "Evaluation of activation energy of thermally
                 stimulated solid-state reactions under arbitrary
                 variation of temperature",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "393--402",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<393::AID-JCC9>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gibson:1997:EMR,
  author =       "K. D. Gibson and H. A. Scheraga",
  title =        "Energy minimization of rigid-geometry polypeptides
                 with exactly closed disulfide loops",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "403--415",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<403::AID-JCC10>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Vyboishchikov:1997:TAE,
  author =       "Sergei F. Vyboishchikov and Anibal Sierraalta and
                 Gernot Frenking",
  title =        "Topological analysis of electron density distribution
                 taken from a pseudopotential calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "416--429",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<416::AID-JCC11>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Dachsel:1997:MPM,
  author =       "Holger Dachsel and Hans Lischka and Ron Shepard and
                 Jaroslaw Nieplocha and Robert J. Harrison",
  title =        "A massively parallel multireference configuration
                 interaction program: the parallel {COLUMBUS} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "3",
  pages =        "430--448",
  month =        feb,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199702)18:3<430::AID-JCC12>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Helms:1997:FEH,
  author =       "Volkhard Helms and Rebecca C. Wade",
  title =        "Free energies of hydration from thermodynamic
                 integration: {Comparison} of molecular mechanics force
                 fields and evaluation of calculation accuracy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "449--462",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<449::AID-JCC1>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Eichler:1997:CIT,
  author =       "Uwe Eichler and Christoph M. K{\"o}lmel and Joachim
                 Sauer",
  title =        "Combining ab initio techniques with analytical
                 potential functions for structure predictions of large
                 systems: {Method} and application to crystalline silica
                 polymorphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "463--477",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wilson:1997:RDD,
  author =       "Mark R. Wilson and Michael P. Allen and Mark A. Warren
                 and Alain Sauron and William Smith",
  title =        "Replicated data and domain decomposition molecular
                 dynamics techniques for simulation of anisotropic
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "478--488",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<478::AID-JCC3>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rauhut:1997:DFB,
  author =       "Guntram Rauhut and Andrzej A. Jarzecki and Peter
                 Pulay",
  title =        "Density functional based vibrational study of
                 conformational isomers: {Molecular} rearrangement of
                 benzofuroxan",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "489--500",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<489::AID-JCC4>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Lim:1997:MDV,
  author =       "Kian-Tat Lim and Sharon Brunett and Mihail Iotov and
                 Richard B. McClurg and Nagarajan Vaidehi and Siddharth
                 Dasgupta and Stephen Taylor and William A. {Goddard
                 III}",
  title =        "Molecular dynamics for very large systems on massively
                 parallel computers: the {MPSim} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "501--521",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Dec 1998",
}

@Article{Young:1997:BMC,
  author =       "L. Young and I. A. Topol and A. A. Rashin and S. K.
                 Burt",
  title =        "Building molecular charge distributions from
                 fragments: {Application} to {HIV-1} protease
                 inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "522--532",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<522::AID-JCC6>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Reindl:1997:EFFb,
  author =       "Bernd Reindl and Timothy Clark and Paul v. R.
                 {Schleyereeee}",
  title =        "Empirical force field and ab initio calculations on
                 allyl cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "533--551",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<533::AID-JCC7>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Limaye:1997:PME,
  author =       "Ajay C. Limaye",
  title =        "Parallel {MP2}-energy evaluation: {Simulated} shared
                 memory approach on distributed memory parallel
                 machines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "552--561",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<552::AID-JCC8>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Greatbanks:1997:CEC,
  author =       "Stephen P. Greatbanks and Ian H. Hillier and Paul
                 Sherwood",
  title =        "Comparison of embedded cluster models to study zeolite
                 catalysis: {Proton} transfer reactions in acidic
                 chabazite",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "562--568",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<562::AID-JCC9>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Vorobjev:1997:FAM,
  author =       "Yury N. Vorobjev and Harold A. Scheraga",
  title =        "A fast adaptive multigrid boundary element method for
                 macromolecular electrostatic computations in a
                 solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "569--583",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<569::AID-JCC10>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chesnut:1997:RRC,
  author =       "D. B. Chesnut and K. M. Davis",
  title =        "Resonance revisited: a consideration of the
                 calculation of cyclic conjugation energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "584--593",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<584::AID-JCC11>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Stanton:1997:NAG,
  author =       "Aaron F. Stanton and Richard E. Bleil and Sabre Kais",
  title =        "A new approach to global minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "4",
  pages =        "594--599",
  month =        mar,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199703)18:4<594::AID-JCC12>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Styszynski:1997:RAE,
  author =       "Jacek Styszy{\'n}ski and Xiaoping Cao and Gulzari L.
                 Malli and Lucas Visscher",
  title =        "Relativistic all-electron {Dirac--Fock--Breit}
                 calculations on xenon fluorides {(XeF$_n$, $n = 1$,
                 $2$, $4$, $6$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "601--608",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<601::AID-JCC1>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nyulaszi:1997:RCR,
  author =       "L{\'a}szl{\'o} Nyul{\'a}szi and P{\'e}ter V{\'a}rnai
                 and Wolfgang Eisfeld and Manfred Regitz",
  title =        "Regioselectivity in cycloaddition reaction between
                 phosphaacetylene and diazomethane: an ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "609--616",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<609::AID-JCC2>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pacchioni:1997:IMP,
  author =       "Gianfranco Pacchioni and Anna Maria Ferrari and
                 Antonio M. M{\'a}rquez and Francesc Illas",
  title =        "Importance of {Madelung} potential in quantum chemical
                 modeling of ionic surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "617--628",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<617::AID-JCC3>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pointet:1997:PAP,
  author =       "K. Pointet and A. Milliet and S. Hoyau and M. F.
                 Renou-Gonnord",
  title =        "Proton affinities of polybenzenoid aromatic
                 hydrocarbons and those with five-membered rings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "629--637",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<629::AID-JCC4>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nissink:1997:SME,
  author =       "J. W. M. Nissink and M. L. Verdonk and J. Kroon and T.
                 Mietzner and G. Klebe",
  title =        "Superposition of molecules: {Electron} density fitting
                 by application of {Fourier} transforms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "638--645",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<638::AID-JCC5>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bour:1997:TMP,
  author =       "Petr Bou{\v{r}} and Jana Sopkov{\'a} and Lucie
                 Bedn{\'a}rov{\'a} and Petr Malo{\u{n}} and Timothy A.
                 Keiderling",
  title =        "Transfer of molecular property tensors in {Cartesian}
                 coordinates: a new algorithm for simulation of
                 vibrational spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "646--659",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Dufner:1997:ESV,
  author =       "H. Dufner and S. M. Kast and J. Brickmann and M.
                 Schlenkrich",
  title =        "{Ewald} summation versus direct summation of
                 shifted-force potentials for the calculation of
                 electrostatic interactions in solids: a quantitative
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "660--676",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<660::AID-JCC7>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nonella:1997:ECD,
  author =       "Marco Nonella",
  title =        "Effect of charge distribution on electrostatic
                 chromophore--protein interactions in
                 {Bacteriorhodopsin}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "677--693",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<677::AID-JCC8>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Paizs:1997:ESD,
  author =       "B{\'e}la Paizs and S{\'a}ndor Suhai",
  title =        "Extension of {SCF and DFT} versions of chemical
                 {Hamiltonian} approach to {$N$} interacting subsystems
                 and an algorithm for their efficient implementation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "694--701",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<694::AID-JCC9>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Dykstra:1997:QMC,
  author =       "Clifford E. Dykstra and Troy A. {Van Voorhis}",
  title =        "Quantum {Monte Carlo} vibrational dynamics in a
                 property-based interaction potential scheme for weakly
                 bound clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "702--711",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<702::AID-JCC10>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Costa:1997:CAS,
  author =       "Maria Cristina Andreazza Costa and Yuji Takahata",
  title =        "Conformational analysis of synthetic neolignans active
                 against leishmaniasis, using the molecular mechanics
                 method {(MM2)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "5",
  pages =        "712--721",
  day =          "15",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<712::AID-JCC11>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Caflisch:1997:DMC,
  author =       "Amedeo Caflisch and Stefan Fischer and Martin
                 Karplus",
  title =        "Docking by {Monte Carlo} minimization with a solvation
                 correction: {Application} to an {FKBP}-substrate
                 complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "723--743",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<723::AID-JCC1>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Beck:1997:VNF,
  author =       "Bernd Beck and Timothy Clark and Robert C. Glen",
  title =        "{VESPA}: a new, fast approach to electrostatic
                 potential-derived atomic charges from semiempirical
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "744--756",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<744::AID-JCC2>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Lommerse:1997:HBC,
  author =       "Jos P. M. Lommerse and Sarah L. Price and Robin
                 Taylor",
  title =        "Hydrogen bonding of carbonyl, ether, and ester oxygen
                 atoms with alkanol hydroxyl groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "757--774",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<757::AID-JCC3>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Scheiner:1997:MEP,
  author =       "Andrew C. Scheiner and Jon Baker and Jan W. Andzelm",
  title =        "Molecular energies and properties from density
                 functional theory: {Exploring} basis set dependence of
                 {Kohn--Sham} equation using several density
                 functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "775--795",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Duong:1997:CAL,
  author =       "Tap Ha Duong and Krystyna Zakrzewska",
  title =        "Calculation and analysis of low frequency normal modes
                 for {DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "796--811",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<796::AID-JCC5>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mezei:1997:OPS,
  author =       "Mihaly Mezei",
  title =        "Optimal position of solute for simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "812--815",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<812::AID-JCC6>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wolinski:1997:MPC,
  author =       "Krzysztof Wolinski and Robert Haacke and James F.
                 Hinton and Peter Pulay",
  title =        "Methods for parallel computation of {SCF NMR} chemical
                 shifts by {GIAO} method: {Efficient} integral
                 calculation, multi-{Fock} algorithm, and
                 pseudodiagonalization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "816--825",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<816::AID-JCC7>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Constans:1997:TGM,
  author =       "Pere Constans and Llu{\'\i}s Amat and Ramon
                 Carb{\'o}-Dorca",
  title =        "Toward a global maximization of the molecular
                 similarity function: {Superposition} of two molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "6",
  pages =        "826--846",
  day =          "30",
  month =        apr,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970430)18:6<826::AID-JCC8>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liwo:1997:URFa,
  author =       "A. Liwo and S. O{\l}dziej and M. R. Pincus and R. J.
                 Wawak and S. Rackovsky and H. A. Scheraga",
  title =        "A united-residue force field for off-lattice
                 protein-structure simulations. {I}. {Functional} forms
                 and parameters of long-range side-chain interaction
                 potentials from protein crystal data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "849--873",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<849::AID-JCC1>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liwo:1997:URFb,
  author =       "A. Liwo and M. R. Pincus and R. J. Wawak and S.
                 Rackovsky and S. O{\l}dziej and H. A. Scheraga",
  title =        "A united-residue force field for off-lattice
                 protein-structure simulations. {II}. {Parameterization}
                 of short-range interactions and determination of
                 weights of energy terms by {Z}-score optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "874--887",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<874::AID-JCC2>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Soirat:1997:BDS,
  author =       "Arnaud J. A. Soirat and Chung F. Wong and Roman Osman
                 and Harel Weinstein",
  title =        "{Brownian} dynamics simulations of the reactions of
                 hydrated electrons with components of {DNAs} and a
                 {DNA} double-helix",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "888--901",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<888::AID-JCC3>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Radmer:1997:FEC,
  author =       "Randall J. Radmer and Peter A. Kollman",
  title =        "Free energy calculation methods: a theoretical and
                 empirical comparison of numerical errors and a new
                 method qualitative estimates of free energy changes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "902--919",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<902::AID-JCC4>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hansmann:1997:NCT,
  author =       "Ulrich H. E. Hansmann and Yuko Okamoto",
  title =        "Numerical comparisons of three recently proposed
                 algorithms in the protein folding problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "920--933",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<920::AID-JCC5>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mestres:1997:MMF,
  author =       "Jordi Mestres and Douglas C. Rohrer and Gerald M.
                 Maggiora",
  title =        "{MIMIC}: a molecular-field matching program.
                 {Exploiting} applicability of molecular similarity
                 approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "934--954",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<934::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Marynick:1997:AMEa,
  author =       "Dennis S. Marynick",
  title =        "Accurate molecular electrostatic potentials based on
                 modified {PRDDO/M} wave functions. {I}. {Electrostatic}
                 potential derived atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "7",
  pages =        "955--969",
  month =        may,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199705)18:7<955::AID-JCC7>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cao:1997:MSI,
  author =       "Xiaoping Cao and Yan Wang",
  title =        "Molecular symmetry and ab initio calculations: {IV}.
                 {Symmetry}-matrix and symmetry-supermatrix in
                 calculations of two-electron repulsion integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "971--979",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<971::AID-JCC1>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Soliva:1997:SDF,
  author =       "Robert Soliva and Modesto Orozco and F. Javier Luque",
  title =        "Suitability of density functional methods for
                 calculation of electrostatic properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "980--991",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<980::AID-JCC2>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anglada:1997:RRQ,
  author =       "Josep Maria Anglada and Josep Maria Bofill",
  title =        "A reduced-restricted-quasi-{Newton--Raphson} method
                 for locating and optimizing energy crossing points
                 between two potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "992--1003",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Robertson:1997:AII,
  author =       "Struan H. Robertson and Michael J. Pilling and Kevin
                 E. Gates and Sean C. Smith",
  title =        "Application of inverse iteration to 2-dimensional
                 master equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1004--1010",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1004::AID-JCC4>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Papadakis:1997:CLS,
  author =       "J. Papadakis and G. S. Fanourgakis and S. C. Farantos
                 and M. Founargiotakis",
  title =        "Comparison of line search minimization algorithms for
                 exploring topography of multidimensional potential
                 energy surfaces: {Mg$^+$Ar$_n$} case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1011--1022",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1011::AID-JCC5>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Glaser:1997:EEC,
  author =       "Rainer Glaser and Grace Shiahuy Chen and Hansj{\"o}rg
                 Gr{\"u}tzmacher",
  title =        "Effects of electron correlation and spin projection on
                 rotational barriers of trithiocarbenium ion
                 {[C(SH)$_3$]$^+$} and Radical Dication
                 {[C(SH)$_3$]$^{cdot,2+}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1023--1035",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1023::AID-JCC6>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{VanEijck:1997:FCE,
  author =       "Bouke P. {Van Eijck} and Jan Kroon",
  title =        "Fast clustering of equivalent structures in crystal
                 structure prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1036--1042",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1036::AID-JCC7>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Flatters:1997:ICM,
  author =       "Delphine Flatters and Krystyna Zakrzewska and Richard
                 Lavery",
  title =        "Internal coordinate modeling of {DNA}: {Force} field
                 comparisons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1043--1055",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1043::AID-JCC8>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nicklaus:1997:CEC,
  author =       "Marc C. Nicklaus",
  title =        "Conformational energies calculated by the molecular
                 mechanics program {CHARMm}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1056--1060",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1056::AID-JCC9>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gao:1997:ECA,
  author =       "Jiali Gao",
  title =        "Energy components of aqueous solution: {Insight} from
                 hybrid {QM\slash MM} simulations using a polarizable
                 solvent model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1061--1071",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1061::AID-JCC10>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Augspurger:1997:AAR,
  author =       "Joseph D. Augspurger and Harold A. Scheraga",
  title =        "An assessment of the accuracy of the {RRIGS} hydration
                 potential: {Comparison} to solutions of the
                 {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1072--1078",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1072::AID-JCC11>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Baker:1997:COD,
  author =       "Jon Baker",
  title =        "Constrained optimization in delocalized internal
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1079--1095",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1079::AID-JCC12>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pullan:1997:EMM,
  author =       "W. J. Pullan",
  title =        "Energy minimization of mixed argon--xenon
                 microclusters using a genetic algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "8",
  pages =        "1096--1111",
  month =        jun,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199706)18:8<1096::AID-JCC13>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Goede:1997:VCN,
  author =       "A. Goede and R. Preissner and C. Fr{\"o}mmel",
  title =        "{Voronoi} cell: New method for allocation of space
                 among atoms: {Elimination} of avoidable errors in
                 calculation of atomic volume and density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1113--1123",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1113::AID-JCC1>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gonzalez:1997:HLI,
  author =       "Leticia Gonz{\'a}lez and Otilia M{\'o} and Manuel
                 Y{\'a}{\~n}ez",
  title =        "High-level ab initio versus {DFT} calculations on
                 {(H$_2$O$_2$)$_2$} and {H$_2$O$_2$--H$_2$O} complexes
                 as prototypes of multiple hydrogen bond systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1124--1135",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1124::AID-JCC2>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hobza:1997:PEP,
  author =       "Pavel Hobza and Martin Kabel{\'a}{\v{c}} and
                 Ji{\v{r}}{\'\i} {\v{S}}poner and Petr Mejzl{\'\i}k and
                 Ji{\v{r}}{\'\i} Vondr{\'a}{\v{s}}ek",
  title =        "Performance of empirical potentials ({AMBER}, {CFF95},
                 {CVFF}, {CHARMM}, {OPLS}, {POLTEV}), semiempirical
                 quantum chemical methods ({AM1}, {MNDO/M}, {PM3}), and
                 ab initio {Hartree--Fock} method for interaction of
                 {DNA} bases: Comparison with nonempirical beyond
                 {Hartree--Fock} results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1136--1150",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1136::AID-JCC3>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Murcko:1997:CAH,
  author =       "Mark A. Murcko and B. Govinda Rao and Roberto
                 Gomperts",
  title =        "Conformational analysis of {HIV-1} protease
                 inhibitors: 2. {Thioproline P$_1$'} residue in the
                 potent inhibitor {KNI-272}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1151--1166",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1151::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Zheng:1997:TSI,
  author =       "Shijun Zheng and Lingpeng Meng and Xinhua Cai and
                 Zhenfeng Xu and Xiaoyuan Fu",
  title =        "Topological studies on {IRC} paths of {X + H$_2$
                 $\rightarrow$ XH + H} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1167--1174",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1167::AID-JCC5>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ewing:1997:CES,
  author =       "Todd J. A. Ewing and Irwin D. Kuntz",
  title =        "Critical evaluation of search algorithms for automated
                 molecular docking and database screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1175--1189",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1175::AID-JCC6>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sekusak:1997:RHH,
  author =       "Sanja Seku{\v{s}}ak and Aleksandar Sablji{\'c}",
  title =        "Reactivity of haloethanes with hydroxyl radicals:
                 {Effects} of basis set and correlation energy on
                 reaction energetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1190--1199",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1190::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mitin:1997:AAG,
  author =       "Alexander V. Mitin and Gerhard Hirsch and Robert J.
                 Buenker",
  title =        "Accurate atomic {Gaussian} basis functions for
                 second-row atoms: {Small} split-valence 3-{21SP} and
                 4-{22SP} basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1200--1210",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1200::AID-JCC8>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Griffith:1997:MMS,
  author =       "R. Griffith and J. B. Bremner and S. J. Titmuss",
  title =        "Molecular mechanics study of transannular
                 amine--ketone {(N $\rightarrow$ C\doublebond{}O)}
                 interaction in medium-sized heterocycles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1211--1221",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1211::AID-JCC9>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Lee:1997:NOM,
  author =       "Jooyoung Lee and Harold A. Scheraga and S. Rackovsky",
  title =        "New optimization method for conformational energy
                 calculations on polypeptides: {Conformational} space
                 annealing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1222--1232",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1222::AID-JCC10>3.0.CO;2-7",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Niesse:1997:GOA,
  author =       "J. A. Niesse and Howard R. Mayne",
  title =        "Global optimization of atomic and molecular clusters
                 using the space-fixed modified genetic algorithm
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1233--1244",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1233::AID-JCC11>3.0.CO;2-6",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Arora:1997:SHB,
  author =       "Nidhi Arora and B. Jayaram",
  title =        "Strength of hydrogen bonds in $\alpha$ helices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "9",
  pages =        "1245--1252",
  day =          "15",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1245::AID-JCC12>3.0.CO;2-4",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ayma:1997:ICD,
  author =       "David Ayma and Jean Pierre Campillo and Michel
                 R{\'e}rat and Mauro Caus{\`a}",
  title =        "Ab initio calculation of dynamic polarizability and
                 dielectric constant of carbon and silicon cubic
                 crystals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1253--1263",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1253::AID-JCC1>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Weiser:1997:HCS,
  author =       "J{\"o}rg Weiser and Max C. Holthausen and Lutz
                 Fitjer",
  title =        "{HUNTER}: a conformational search program for acyclic
                 to polycyclic molecules with special emphasis on
                 stereochemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1264--1281",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1264::AID-JCC2>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Konkoli:1997:DOV,
  author =       "Zoran Konkoli and Dieter Cremer and Elfi Kraka",
  title =        "Diabatic ordering of vibrational normal modes in
                 reaction valley studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1282--1294",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1282::AID-JCC3>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bravi:1997:SSO,
  author =       "Gianpaolo Bravi and Emanuela Gancia and Andrea Zaliani
                 and Monica Pegna",
  title =        "{SONHICA (Simple optimized non-HIerarchical Cluster
                 Analysis)}: a new tool for analysis of molecular
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1295--1311",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1295::AID-JCC4>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Berger:1997:AEC,
  author =       "R. Berger and M. Klessinger",
  title =        "Algorithms for exact counting of energy levels of
                 spectroscopic transitions at different temperatures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1312--1319",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1312::AID-JCC5>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kinoshita:1997:CHF,
  author =       "Masahiro Kinoshita and Yuko Okamoto and Fumio Hirata",
  title =        "Calculation of hydration free energy for a solute with
                 many atomic sites using the {RISM} theory: a robust and
                 efficient algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1320--1326",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1320::AID-JCC6>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Zhou:1997:BRB,
  author =       "Xuefeng Zhou",
  title =        "Book Review: {{\booktitle{Reviews in Computational
                 Chemistry}}, Volume 7}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1327--1327",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1327::AID-JCC7>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Davidson:1997:BRB,
  author =       "Ernest R. Davidson",
  title =        "Book Review: {{\booktitle{Modern Electronic Structure
                 Theory}}, Edited by David R. Yarkony, World Scientific
                 Publishing Co. Pte. Ltd., 1995, Part I, 768 pp., \$152
                 cloth\slash \$89 paperback, Part II, 784 pp., \$152
                 cloth\slash \$89 paperback}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "10",
  pages =        "1328--1328",
  day =          "30",
  month =        jul,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1328::AID-JCC8>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gagliardi:1997:DLA,
  author =       "Laura Gagliardi and Gian Luigi Bendazzoli and Stefano
                 Evangelisti",
  title =        "Direct-list algorithm for configuration interaction
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1329--1343",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Parretti:1997:AMM,
  author =       "Martin F. Parretti and Romano T. Kroemer and Jeffrey
                 H. Rothman and W. Graham Richards",
  title =        "Alignment of molecules by the {Monte Carlo}
                 optimization of molecular similarity indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1344--1353",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1344::AID-JCC2>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mazur:1997:QHE,
  author =       "Alexey K. Mazur",
  title =        "Quasi-{Hamiltonian} equations of motion for internal
                 coordinate molecular dynamics of polymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1354--1364",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1354::AID-JCC3>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chen:1997:FES,
  author =       "Zhuo-Min Chen and Tahir {\c{C}}a{\u{g}}in and William
                 A. {Goddard III}",
  title =        "Fast {Ewald} sums for general {van der Waals}
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1365--1370",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liang:1997:ICM,
  author =       "Guyan Liang and Xiannong Chen and J. A. Dustman and
                 Anita H. Lewin and J. Phillip Bowen",
  title =        "Ab initio calculations and molecular mechanics {(MM3)}
                 force field development for ammonium and protonated
                 aliphatic amines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1371--1391",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1371::AID-JCC5>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Freeman:1997:IMO,
  author =       "Fillmore Freeman and Choonsun Lee and Warren J. Hehre
                 and Henry N. Po",
  title =        "Ab initio molecular orbital calculations of
                 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4
                 {H}-1,3-dioxin (1,3-diox-4-ene), and
                 2,3-dihydro-1,4-dioxin (1,4-dioxene)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1392--1406",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1392::AID-JCC6>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{MagelaeSilva:1997:ECE,
  author =       "Geraldo {Magela e Silva} and Paulo Hora Acioli and
                 Antonio Carlos Pedroza",
  title =        "Estimating correlation energy of diatomic molecules
                 and atoms with neural networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1407--1414",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1407::AID-JCC7>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mohle:1997:SER,
  author =       "Kerstin M{\"o}hle and Martin Gu{\ss}mann and
                 Hans-J{\"o}rg Hofmann",
  title =        "Structural and energetic relations between $\beta$
                 turns",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "11",
  pages =        "1415--1430",
  month =        aug,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1415::AID-JCC8>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kohout:1997:ICV,
  author =       "Miroslav Kohout and Andreas Savin",
  title =        "Influence of core--valence separation of electron
                 localization function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1431--1439",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1431::AID-JCC1>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Wan:1997:SDS,
  author =       "Shun Zhou Wan and Cun Xin Wang and Zhe Xin Xiang and
                 Yun Yu Shi",
  title =        "Stochastic dynamics simulation of alanine dipeptide:
                 {Including} solvation interaction determined by
                 boundary element method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1440--1449",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1440::AID-JCC2>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bartels:1997:MAU,
  author =       "Christian Bartels and Martin Karplus",
  title =        "Multidimensional adaptive umbrella sampling:
                 {Applications} to main chain and side chain peptide
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1450--1462",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1450::AID-JCC3>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hess:1997:LLC,
  author =       "Berk Hess and Henk Bekker and Herman J. C. Berendsen
                 and Johannes G. E. M. Fraaije",
  title =        "{LINCS}: a linear constraint solver for molecular
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1463--1472",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Eckert:1997:IGO,
  author =       "Frank Eckert and Peter Pulay and Hans-Joachim Werner",
  title =        "Ab initio geometry optimization for large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1473--1483",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1473::AID-JCC5>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Berweger:1997:FEI,
  author =       "Christian D. Berweger and Wilfred F. van Gunsteren and
                 Florian M{\"u}ller-Plathe",
  title =        "Finite element interpolation for combined
                 classical\slash quantum mechanical molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1484--1495",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1484::AID-JCC6>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cummins:1997:CSM,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Coupled semiempirical molecular orbital and molecular
                 mechanics model {(QM\slash MM)} for organic molecules
                 in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1496--1512",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1496::AID-JCC7>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tuzun:1997:TMI,
  author =       "Robert E. Tuzun and Donald W. Noid and Bobby G.
                 Sumpter",
  title =        "Treatment of multibody interactions in molecular
                 simulations of systems with general bond networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1513--1522",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1513::AID-JCC8>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cho:1997:RBD,
  author =       "Soo Gyeong Cho and One Kwon Rim and Gyoosoon Park",
  title =        "Rotational barriers of disilane, hexafluorodisilane,
                 and hexamethyldisilane: ab initio, density functional,
                 and molecular mechanics {(MM3)} studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1523--1533",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1523::AID-JCC9>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Csonka:1997:STD,
  author =       "G{\'a}bor I. Csonka and Nam Anh Nguyen and Istv{\'a}n
                 Kolossv{\'a}ry",
  title =        "Simple tests for density functional methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1534--1545",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Komeiji:1997:FAM,
  author =       "Yuto Komeiji and Masami Uebayasi and Ryo Takata and
                 Akihiro Shimizu and Keiji Itsukashi and Makoto Taiji",
  title =        "Fast and accurate molecular dynamics simulation of a
                 protein using a special-purpose computer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1546--1563",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1546::AID-JCC11>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jorge:1997:UGB,
  author =       "F. E. Jorge and E. V. R. {De Castro} and A. B. F. {Da
                 Silva}",
  title =        "A universal {Gaussian} basis set for atoms cerium
                 through lawrencium generated with the generator
                 coordinate {Hartree--Fock} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1565--1569",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1565::AID-JCC1>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cortis:1997:ATD,
  author =       "Christian M. Cortis and Richard A. Friesner",
  title =        "An automatic three-dimensional finite element mesh
                 generation system for the {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1570--1590",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1570::AID-JCC2>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cortis:1997:NSP,
  author =       "Christian M. Cortis and Richard A. Friesner",
  title =        "Numerical solution of the {Poisson--Boltzmann}
                 equation using tetrahedral finite-element meshes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1591--1608",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1591::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nguyen:1997:DFS,
  author =       "D. T. Nguyen and A. C. Scheiner and J. W. Andzelm and
                 S. Sirois and D. R. Salahub and A. T. Hagler",
  title =        "A density functional study of the glycine molecule:
                 {Comparison} with {post-Hartree--Fock} calculations and
                 experiment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1609--1631",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1609::AID-JCC4>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Dixon:1997:ABA,
  author =       "Richard W. Dixon and Peter A. Kollman",
  title =        "Advancing beyond the atom-centered model in additive
                 and nonadditive molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1632--1646",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1632::AID-JCC5>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Martinez-Nunez:1997:CAM,
  author =       "Emilio Mart{\'\i}nez-N{\'u}{\~n}ez and Saulo A.
                 V{\'a}zquez and Ricardo A. Mosquera",
  title =        "Conformational analysis of model compounds of vitamin
                 {D} by theoretical calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1647--1655",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1647::AID-JCC6>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Fukunishi:1997:PMF,
  author =       "Yoshifumi Fukunishi and Makoto Suzuki",
  title =        "Potential of mean force calculation of solute
                 molecules in water by a modified solvent-accessible
                 surface method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1656--1663",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1656::AID-JCC7>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{McDowell:1997:RFC,
  author =       "Sean A. C. McDowell",
  title =        "Relation of the force constant of a bond to the
                 electric field at a nucleus",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1664--1667",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1664::AID-JCC8>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liwo:1997:MSS,
  author =       "Adam Liwo and Dariusz Dyl and Danuta Jeziorek and
                 Ma{\l}gorzata Nowacka and Tadeusz Ossowski and
                 Wies{\l}aw Wo{\'z}nicki",
  title =        "{MCSCF} study of singlet oxygen addition to ethenol
                 --- a model of photooxidation reactions of unsaturated
                 and aromatic compounds bearing hydroxy groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1668--1681",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1668::AID-JCC9>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Marynick:1997:AMEb,
  author =       "Dennis S. Marynick",
  title =        "Accurate molecular electrostatic potentials based on
                 modified {PRDDO\slash M} wave functions: {II}.
                 {Electrostatic} potentials inside the molecular {van
                 der Waals} envelope",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "13",
  pages =        "1682--1693",
  month =        oct,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199710)18:13<1682::AID-JCC10>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Maerker:1997:CAE,
  author =       "Christoph Maerker and Paul von R. Schleyer and Klaus
                 R. Liedl and T.-K. Ha and Martin Quack and Martin A.
                 Suhm",
  title =        "A critical analysis of electronic density functionals
                 for structural, energetic, dynamic, and magnetic
                 properties of hydrogen fluoride clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1695--1719",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1695::AID-JCC1>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Barone:1997:DVF,
  author =       "Vincenzo Barone and Gabriella Capecchi and Yvon Brunel
                 and Marie-Louise Dheu Andri{\'e}s and Robert Subra",
  title =        "Development and validation of force-field parameters
                 for molecular simulations of peptides and proteins
                 containing open-shell residues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1720--1728",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1720::AID-JCC2>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Eichinger:1997:FAR,
  author =       "M. Eichinger and H. Grubm{\"u}ller and Helmut Heller
                 and Paul Tavan",
  title =        "{FAMUSAMM}: an algorithm for rapid evaluation of
                 electrostatic interactions in molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1729--1749",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1729::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Dec 1998",
}

@Article{Smart:1997:CSP,
  author =       "Jason L. Smart and Tami J. Marrone and J. Andrew
                 McCammon",
  title =        "Conformational sampling with {Poisson--Boltzmann}
                 forces and a stochastic dynamics\slash {Monte Carlo}
                 method: {Application} to alanine dipeptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1750--1759",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1750::AID-JCC4>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sharafeddin:1997:MQC,
  author =       "Omar A. Sharafeddin and Konrad Hinsen and Tucker
                 {Carrington Jr.} and Beno{\^\i}t Roux",
  title =        "Mixing quantum-classical molecular dynamics methods
                 applied to intramolecular proton transfer in
                 acetylacetone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1760--1772",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1760::AID-JCC5>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Han:1997:IST,
  author =       "In-Suk Han and Chang Kon Kim and Chan Kyung Kim and
                 Bon-Su Lee and Ikchoon Lee",
  title =        "Ab initio studies of three-membered ring formation
                 through intramolecular nucleophilic substitution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1773--1784",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1773::AID-JCC6>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bishop:1997:DMT,
  author =       "Thomas C. Bishop and Robert D. Skeel and Klaus
                 Schulten",
  title =        "Difficulties with multiple time stepping and fast
                 multipole algorithm in molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1785--1791",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1785::AID-JCC7>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Dec 1998",
}

@Article{Minyaev:1997:ICD,
  author =       "Ruslan M. Minyaev and Wolfgang Quapp and Govindan
                 Subramanian and Paul von R. Schleyer and Yirong Mo",
  title =        "Internal conrotation and disrotation in
                 {H$_2$BCH$_2$BH$_2$} and diborylmethane 1,3 {H}
                 exchange",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1792--1803",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1792::AID-JCC8>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tuzun:1997:ETP,
  author =       "Robert E. Tuzun and Donald W. Noid and Bobby G.
                 Sumpter",
  title =        "Efficient treatment of out-of-plane bend and improper
                 torsion interactions in {MM2}, {MM3}, and {MM4}
                 molecular mechanics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1804--1811",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1804::AID-JCC9>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Makino:1997:AFL,
  author =       "Shingo Makino and Irwin D. Kuntz",
  title =        "Automated flexible ligand docking method and its
                 application for database search",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "14",
  pages =        "1812--1825",
  day =          "15",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971115)18:14<1812::AID-JCC10>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Allinger:1997:MMS,
  author =       "Norman L. Allinger and Yi Fan",
  title =        "Molecular mechanics studies {(MM4)} of sulfides and
                 mercaptans",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1827--1847",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1827::AID-JCC1>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Procacci:1997:OMD,
  author =       "Piero Procacci and Tom A. Darden and Emanuele Paci and
                 Massimo Marchi",
  title =        "{ORAC}: a molecular dynamics program to simulate
                 complex molecular systems with realistic electrostatic
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1848--1862",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1848::AID-JCC2>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mainz:1997:EPG,
  author =       "Daniel T. Mainz and Jasna J. Klicic and Richard A.
                 Friesner and Jean-Marc Langlois and Jason K. Perry",
  title =        "Extension of the {PS-GVB} electronic structure code to
                 transition metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1863--1874",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1863::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cosse-Barbi:1997:DPR,
  author =       "Aliette Coss{\'e}-Barbi and Mourad Raji",
  title =        "Discrete pattern recognition by fitting onto a
                 continuous function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1875--1892",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1875::AID-JCC4>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Becker:1997:RPP,
  author =       "Oren M. Becker",
  title =        "Representing protein and peptide structures with
                 parallel-coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1893--1902",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1893::AID-JCC5>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jemmer:1997:SAM,
  author =       "Patrick Jemmer",
  title =        "Symbolic algebra in mathematical analysis of
                 chemical-kinetic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1903--1917",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1903::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Giordan:1997:BSM,
  author =       "Marcelo Giordan and Rog{\'e}rio Custodio",
  title =        "Basis set modeling for molecular calculations using
                 effective core potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1918--1929",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1918::AID-JCC7>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bekker:1997:UBS,
  author =       "H. Bekker",
  title =        "Unification of box shapes in molecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1930--1942",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1930::AID-JCC8>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Salzner:1997:DLB,
  author =       "U. Salzner and J. B. Lagowski and P. G. Pickup and R.
                 A. Poirier",
  title =        "Design of low band gap polymers employing density
                 functional theory --- hybrid functionals ameliorate
                 band gap problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "15",
  pages =        "1943--1953",
  day =          "30",
  month =        nov,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19971130)18:15<1943::AID-JCC9>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Damm:1997:OAA,
  author =       "Wolfgang Damm and Antonio Frontera and Julian
                 Tirado-Rives and William L. Jorgensen",
  title =        "{OPLS} all-atom force field for carbohydrates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "1955--1970",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jin:1997:DNG,
  author =       "A. Y. Jin and F. Y. Leung and D. F. Weaver",
  title =        "Development of a novel genetic algorithm search method
                 {(GAP1.0)} for exploring peptide conformational space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "1971--1984",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<1971::AID-JCC2>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{VanWullen:1997:MSB,
  author =       "Christoph {Van W{\"u}llen}",
  title =        "Molecular structure and binding energies of
                 monosubstituted hexacarbonyls of chromium, molybdenum,
                 and tungsten: {Relativistic} density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "1985--1992",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<1985::AID-JCC3>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Adamo:1997:CBS,
  author =       "Carlo Adamo and Maurizio Cossi and Vincenzo Barone",
  title =        "Catalytic and bulk solvent effects on proton transfer:
                 {Formamide} as a case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "1993--2000",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<1993::AID-JCC4>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gabb:1997:CVM,
  author =       "H. A. Gabb and C. Pr{\'e}vost and G. Bertucat and C.
                 H. Robert and R. Lavery",
  title =        "Collective-variable {Monte Carlo} simulation of
                 {DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2001--2011",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2001::AID-JCC5>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pullman:1997:TSB,
  author =       "A. Pullman and G. Berthier and R. Savinelli",
  title =        "Theoretical study of binding of tetramethylammonium
                 ion with aromatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2012--2022",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2012::AID-JCC6>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Amat:1997:QSM,
  author =       "Llu{\'\i}s Amat and Ramon Carb{\'o}-Dorca",
  title =        "Quantum similarity measures under atomic shell
                 approximation: {First} order density fitting using
                 elementary {Jacobi} rotations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2023--2039",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pillardy:1997:STG,
  author =       "Jaros{\l}aw Pillardy and Lucjan Piela",
  title =        "Smoothing techniques of global optimization:
                 {Distance} scaling method in searches for most stable
                 {Lennard-Jones} atomic clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2040--2049",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2040::AID-JCC8>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Grunenberg:1997:CMV,
  author =       "J. Grunenberg and R. Herges",
  title =        "Calculation of molecular vibrations: {Selective}
                 scaling factors for semiempirical force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2050--2059",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2050::AID-JCC9>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nobeli:1997:HBP,
  author =       "I. Nobeli and S. L. Price and J. P. M. Lommerse and R.
                 Taylor",
  title =        "Hydrogen bonding properties of oxygen and nitrogen
                 acceptors in aromatic heterocycles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2060--2074",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2060::AID-JCC10>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Boehm:1997:TSB,
  author =       "Randall C. Boehm and Joel D. Kress and Richard L.
                 Martin and P. Jeffrey Hay",
  title =        "A theoretical study of bond energies in model
                 {Si--H--Cl} molecules using density functional
                 approaches for representing {Si} surface chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2075--2085",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2075::AID-JCC11>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Higo:1997:TCM,
  author =       "Junichi Higo and Nobuyuki Nakajima and Hiroki Shirai
                 and Akinori Kidera and Haruki Nakamura",
  title =        "Two-component multicanonical {Monte Carlo} method for
                 effective conformation sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2086--2092",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2086::AID-JCC12>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anonymous:1997:ACF,
  author =       "Anonymous",
  title =        "Additions and corrections: {``Force field calculations
                 (MM3) on glyoxal, quinones, and related compounds,'' N.
                 L. Allinger and Y. Fan, J. Comput. Chem., {\bf 15}:251
                 (1994)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "16",
  pages =        "2093--2093",
  month =        dec,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199712)18:16<2093::AID-JCC13>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Allinger:1994:FFC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Payne:1998:GCS,
  author =       "R. S. Payne and R. J. Roberts and R. C. Rowe and R.
                 Docherty",
  title =        "Generation of crystal structures of acetic acid and
                 its halogenated analogs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "1--20",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<1::AID-JCC1>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Apostolakis:1998:DSL,
  author =       "Joannis Apostolakis and Andreas Pl{\"u}ckthun and
                 Amedeo Caflisch",
  title =        "Docking small ligands in flexible binding sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "21--37",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<21::AID-JCC2>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ferenczy:1998:QMM,
  author =       "Gy{\"o}rgy G. Ferenczy and G{\'a}bor I. Csonka and
                 G{\'a}bor N{\'a}ray-Szab{\'o} and J{\'a}nos G.
                 {\'A}ngy{\'a}n",
  title =        "Quantum mechanical\slash molecular mechanical
                 self-consistent {Madelung} potential method for
                 treatment of polar molecular crystals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "38--50",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<38::AID-JCC3>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Norinder:1998:DAA,
  author =       "Ulf Norinder and Peter Svensson",
  title =        "Descriptors for amino acids using {MolSurf}
                 parametrization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "51--59",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<51::AID-JCC4>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Li:1998:CSU,
  author =       "Zhenqin Li and Keith E. Laidig and Valerie Daggett",
  title =        "Conformational search using a molecular
                 dynamics--minimization procedure: {Applications} to
                 clusters of {Coulombic} charges, {Lennard-Jones}
                 particles, and waters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "60--70",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<60::AID-JCC5>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Oberlin:1998:BSM,
  author =       "Daniel Oberlin and Harold A. Scheraga",
  title =        "{B}-spline method for energy minimization in
                 grid-based molecular mechanics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "71--85",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<71::AID-JCC6>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ou:1998:MDS,
  author =       "Jane J. Ou and Shaw H. Chen",
  title =        "Molecular dynamics simulation of organic glass
                 formers: {I}. ortho-terphenyl and
                 1,3,5-tri-$\alpha$-naphthyl benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "86--93",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<86::AID-JCC7>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mitin:1998:CRE,
  author =       "Alexander V. Mitin",
  title =        "Calculation of rovibrational energy levels of diatomic
                 molecules by {Dunham} method with potential obtained
                 from ab initio calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "94--101",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<94::AID-JCC8>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Forester:1998:SRR,
  author =       "Timothy R. Forester and William Smith",
  title =        "{SHAKE}, rattle, and roll: {Efficient} constraint
                 algorithms for linked rigid bodies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "1",
  pages =        "102--111",
  day =          "15",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<102::AID-JCC9>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
  note =         "See erratum \cite{Forester:2000:ESR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Buhl:1998:TIN,
  author =       "Michael B{\"u}hl and Fred A. Hamprecht",
  title =        "Theoretical investigations of {NMR} chemical shifts
                 and reactivities of oxovanadium(v) compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "113--122",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<113::AID-JCC3>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Oberhammer:1998:MSC,
  author =       "Heinz Oberhammer",
  title =        "Molecular structures and conformations: {Experiment}
                 and theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "123--128",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<123::AID-JCC4>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cuma:1998:ENA,
  author =       "Martin {\v{C}}uma and Clifton Thompson and Steve
                 Scheiner",
  title =        "Effect of nonproximate atomic substitution on excited
                 state intramolecular proton transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "129--138",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<129::AID-JCC5>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Haddon:1998:OCF,
  author =       "R. C. Haddon",
  title =        "Organometallic chemistry of fullerenes: $\eta^2$- and
                 $\eta^5$-($\pi$) complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "139--143",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<139::AID-JCC6>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Teppen:1998:MDS,
  author =       "Brian J. Teppen and Ching-Hsing Yu and David M. Miller
                 and Lothar Sch{\"a}fer",
  title =        "Molecular dynamics simulations of sorption of organic
                 compounds at the clay mineral\slash aqueous solution
                 interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "144--153",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<144::AID-JCC7>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Goldstein:1998:EDF,
  author =       "E. Goldstein and M. Haught and Y. Tang",
  title =        "Evaluation of density functional theory in the bond
                 rupture of octane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "154--167",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<154::AID-JCC8>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Stewart:1998:SGU,
  author =       "James J. P. Stewart",
  title =        "Symmetry groups for unit cells in solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "168--180",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<168::AID-JCC9>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Giribet:1998:CSB,
  author =       "C. G. Giribet and M. C. Ruiz de Az{\'u}a and S. B.
                 G{\'o}mez and E. L. Botek and R. H. Contreras and W.
                 Adcock and E. W. Della and A. R. Krstic and I. J.
                 Lochert",
  title =        "{C$_3$\bond{}M$_\alpha$} bond contribution to
                 polarizability tensor and {$^3$J(C$_1$M$_\alpha$)}
                 {NMR} coupling constant in
                 {1-X-3-M-bicyclo[1.1.1]pentanes}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "181--188",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<181::AID-JCC10>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Schulman:1998:BSH,
  author =       "Jerome M. Schulman and Raymond L. Disch",
  title =        "Bowl-shaped hydrocarbons related to {C$_{60}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "189--194",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<189::AID-JCC11>3.0.CO;2-D",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chandra:1998:ARU,
  author =       "Asit K. Chandra and Minh Tho Nguyen",
  title =        "Approach to regiochemistry using local softness in
                 1,3-dipolar cycloadditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "195--202",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<195::AID-JCC12>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gu:1998:SSB,
  author =       "Feng Long Gu and Xiaomei Yang and Au-Chin Tang and
                 Haijun Jiao and Paul von R. Schleyer",
  title =        "Structure and stability of {B$^+_{13}$} clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "203--214",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<203::AID-JCC13>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Iwao:1998:ERN,
  author =       "Keiji Iwao and Kazuhisa Sakakibara and Minoru Hirota",
  title =        "Evaluation of reactivity for nitroxide radical
                 trapping by correlation analysis using steric
                 substituent parameter {($\Omega_S$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "215--221",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<215::AID-JCC14>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Baldwin:1998:TIV,
  author =       "John E. Baldwin",
  title =        "Thermal isomerizations of vinylcyclopropanes to
                 cyclopentenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "222--231",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<222::AID-JCC15>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Nagase:1998:RAS,
  author =       "Shigeru Nagase and Kaoru Kobayashi and Takeshi
                 Akasaka",
  title =        "Recent advances in the structural determination of
                 endohedral metallofullerenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "232--239",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<232::AID-JCC16>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liu:1998:TIU,
  author =       "Ruifeng Liu and Xuefeng Zhou and Lei Zhai",
  title =        "Theoretical investigation of unimolecular
                 decomposition channels of furan4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "240--249",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<240::AID-JCC17>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Harris:1998:PEF,
  author =       "Nathan J. Harris and Tomohiko Ohwada and Koop
                 Lammertsma",
  title =        "Protonation enthalpies in fluorosulfonic acid using ab
                 initio self-consistent reaction field theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "250--257",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<250::AID-JCC18>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bowen:1998:PCL,
  author =       "J. Philip Bowen",
  title =        "A portrait of the chemist: the {Lou Allinger} story",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "vii--ix",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<VII::AID-JCC2>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Schleyer:1998:EP,
  author =       "Paul von R. Schleyer",
  title =        "{Editor}'s preface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "2",
  pages =        "v--v",
  day =          "30",
  month =        jan,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2<V::AID-JCC1>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Liwo:1998:URF,
  author =       "A. Liwo and R. Ka{\'z}mierkiewicz and C. Czaplewski
                 and M. Groth and S. O{\l}dziej and R. J. Wawak and S.
                 Rackovsky and M. R. Pincus and H. A. Scheraga",
  title =        "United-residue force field for off-lattice
                 protein-structure simulations: {III}. {Origin} of
                 backbone hydrogen-bonding cooperativity in
                 united-residue potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "259--276",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<259::AID-JCC1>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Fukaya:1998:TSR,
  author =       "Haruhiko Fukaya and Taizo Ono and Takashi Abe",
  title =        "Theoretical study of reaction of trifluoromethyl
                 radical with hydroxyl and hydrogen radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "277--289",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<277::AID-JCC2>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mineva:1998:SER,
  author =       "Tzonka Mineva and Nino Russo and Emilia Sicilia",
  title =        "Solvation effects on reaction profiles by the
                 polarizable continuum model coupled with the {Gaussian}
                 density functional method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "290--299",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<290::AID-JCC3>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jemmer:1998:SAF,
  author =       "Patrick Jemmer and Peter J. Knowles",
  title =        "Symbolic algebra in functional derivative potential
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "300--307",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<300::AID-JCC4>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Kovacs:1998:CID,
  author =       "Attila Kov{\'a}cs and G{\'a}bor I. Csonka and
                 Gy{\"o}rgy M. Keser{\H{u}}",
  title =        "Comparison of ab initio and density functional methods
                 for vibrational analysis of {TeCl$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "308--318",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<308::AID-JCC5>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Fraczkiewicz:1998:EEA,
  author =       "Robert Fraczkiewicz and Werner Braun",
  title =        "Exact and efficient analytical calculation of the
                 accessible surface areas and their gradients for
                 macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "319--333",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<319::AID-JCC6>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Yin:1998:CIS,
  author =       "Daxu Yin and Alexander D. {MacKerell Jr.}",
  title =        "Combined ab initio \slash empirical approach for
                 optimization of {Lennard-Jones} parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "334--348",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<334::AID-JCC7>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Anglada:1998:HGB,
  author =       "Josep Maria Anglada and Josep Maria Bofill",
  title =        "How good is a
                 {Broyden--Fletcher--Goldfarb--Shanno-like} update
                 {Hessian} formula to locate transition structures?
                 {Specific} reformulation of
                 {Broyden--Fletcher--Goldfarb--Shanno} for optimizing
                 saddle points",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "349--362",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<349::AID-JCC8>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Astley:1998:EAV,
  author =       "Timothy Astley and Gordon G. Birch and Michael G. B.
                 Drew and P. Mark Rodger and Gareth R. H. Wilden",
  title =        "Effect of available volumes on radial distribution
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "363--367",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<363::AID-JCC9>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bofill:1998:ACG,
  author =       "Josep Maria Bofill and Hugo Bono and Jaime Rubio",
  title =        "Analysis of the convergence of the general coupling
                 operator method for one-configuration-type wave
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "3",
  pages =        "368--376",
  month =        feb,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<368::AID-JCC10>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sigfridsson:1998:CMD,
  author =       "Emma Sigfridsson and Ulf Ryde",
  title =        "Comparison of methods for deriving atomic charges from
                 the electrostatic potential and moments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "4",
  pages =        "377--395",
  month =        mar,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Duca:1998:MCM,
  author =       "Dario Duca and P{\'e}ter Baranyai and Tam{\'a}s
                 Vid{\'o}czy",
  title =        "{Monte--Carlo} model for the hydrogenation of alkenes
                 on metal catalyst",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "4",
  pages =        "396--403",
  month =        mar,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<396::AID-JCC2>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Barone:1998:GOM,
  author =       "Vincenzo Barone and Maurizio Cossi and Jacopo Tomasi",
  title =        "Geometry optimization of molecular structures in
                 solution by the polarizable continuum model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "4",
  pages =        "404--417",
  month =        mar,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Adamo:1998:IVL,
  author =       "Carlo Adamo and Vincenzo Barone",
  title =        "Implementation and validation of the {Lacks--Gordon}
                 exchange functional in conventional density functional
                 and adiabatic connection methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "4",
  pages =        "418--429",
  month =        mar,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Maple:1998:DCI,
  author =       "J. R. Maple and M.-J. Hwang and K. J. Jalkanen and T.
                 P. Stockfisch and A. T. Hagler",
  title =        "Derivation of class {II} force fields: {V}. {Quantum}
                 force field for amides, peptides, and related
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "4",
  pages =        "430--458",
  month =        mar,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<430::AID-JCC5>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mooij:1998:CSP,
  author =       "Wijnand T. M. Mooij and Bouke P. van Eijck and Sarah
                 L. Price and Paul Verwer and Jan Kroon",
  title =        "Crystal structure predictions for acetic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "4",
  pages =        "459--474",
  month =        mar,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<459::AID-JCC6>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tai:1998:EIE,
  author =       "Julia C. Tai and Norman L. Allinger",
  title =        "Effect of inclusion of electron correlation in {MM3}
                 studies of cyclic conjugated compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "475--487",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<475::AID-JCC1>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pacios:1998:RBG,
  author =       "L. F. Pacios and P. C. G{\'o}mez",
  title =        "Radial behavior of gradient expansion approximation to
                 atomic {Fukui} function and shell structure of atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "488--503",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<488::AID-JCC2>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pye:1998:GAD,
  author =       "Cory C. Pye and Raymond A. Poirier",
  title =        "Graphical approach for defining natural internal
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "504--511",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<504::AID-JCC3>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Bol:1998:MMM,
  author =       "Johan E. Bol and Christian Buning and Peter Comba and
                 Jan Reedijk and Marc Str{\"o}hle",
  title =        "Molecular mechanics modeling of organic backbone of
                 metal-free and coordinated ligands",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "512--523",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<512::AID-JCC4>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rocha:1998:ICA,
  author =       "Willian R. Rocha and Josefredo R. {Pliego Jr.} and
                 Stella M. Resende and H{\'e}lio F. {Dos Santos} and
                 Marcos A. {De Oliveira} and Wagner B. {De Almeida}",
  title =        "Ab initio conformational analysis of cyclooctane
                 molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "524--534",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<524::AID-JCC5>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Daura:1998:PAC,
  author =       "Xavier Daura and Alan E. Mark and Wilfred F. {Van
                 Gunsteren}",
  title =        "Parametrization of aliphatic {CH$_n$} united atoms of
                 {GROMOS96} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "535--547",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<535::AID-JCC6>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Dudek:1998:PSP,
  author =       "Michael J. Dudek and K. Ramnarayan and Jay W. Ponder",
  title =        "Protein structure prediction using a combination of
                 sequence homology and global energy minimization: {II}.
                 {Energy} functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "5",
  pages =        "548--573",
  day =          "15",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5<548::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Paizs:1998:CSB,
  author =       "B{\'e}la Paizs and S{\'a}ndor Suhai",
  title =        "Comparative study of {BSSE} correction methods at
                 {DFT} and {MP2} levels of theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "575--584",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<575::AID-JCC1>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{El-Nahas:1998:QCS,
  author =       "Ahmed M. El-Nahas and Essam Hammam and El-Zeiny M.
                 Ebeid",
  title =        "Quantum chemical studies on structures and spectra of
                 2,5-distyrylpyrazine {(DSP)} laser dye",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "585--592",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<585::AID-JCC2>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Glendening:1998:NRTa,
  author =       "E. D. Glendening and F. Weinhold",
  title =        "Natural resonance theory: {I}. {General} formalism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "593--609",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Glendening:1998:NRTb,
  author =       "E. D. Glendening and F. Weinhold",
  title =        "Natural resonance theory: {II}. {Natural} bond order
                 and valency",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "610--627",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<610::AID-JCC4>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Glendening:1998:NRTc,
  author =       "E. D. Glendening and J. K. Badenhoop and F. Weinhold",
  title =        "Natural resonance theory: {III}. {Chemical}
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "628--646",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<628::AID-JCC5>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Moret:1998:SMO,
  author =       "M. A. Moret and P. G. Pascutti and P. M. Bisch and K.
                 C. Mundim",
  title =        "Stochastic molecular optimization using generalized
                 simulated annealing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "647--657",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<647::AID-JCC6>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rossi:1998:FCI,
  author =       "Elda Rossi and Gian Luigi Bendazzoli and Stefano
                 Evangelisti",
  title =        "Full configuration interaction algorithm on a
                 massively parallel architecture: {Direct}-list
                 implementation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "658--672",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<658::AID-JCC7>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rabinowitz:1998:IBC,
  author =       "James R. Rabinowitz and Stephen B. Little and Eric M.
                 Gifford",
  title =        "Interactions between chlorinated dioxins and a
                 positively charged molecular probe: New molecular
                 interaction potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "6",
  pages =        "673--684",
  day =          "30",
  month =        apr,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6<673::AID-JCC8>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Roccatano:1998:DPM,
  author =       "D. Roccatano and R. Bizzarri and G. Chillemi and N.
                 Sanna and A. {Di Nola}",
  title =        "Development of a parallel molecular dynamics code on
                 {SIMD} computers: {Algorithm} for use of pair list
                 criterion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "685--694",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<685::AID-JCC1>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Beckers:1998:MAD,
  author =       "M. L. M. Beckers and L. M. C. Buydens",
  title =        "Multivariate analysis of a data matrix containing
                 {A-DNA and B-DNA} dinucleoside monophosphate steps:
                 {Multidimensional Ramachandran} plots for nucleic
                 acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "695--715",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<695::AID-JCC2>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gastreich:1998:IPN,
  author =       "Marcus Gastreich and Christel M. Marian",
  title =        "Ab initio prediction of {$^{15}$N-NMR} chemical shift
                 in $\alpha$-boron nitride based on an analysis of
                 connectivities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "716--725",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<716::AID-JCC3>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Harvey:1998:FIC,
  author =       "Stephen C. Harvey and Robert K.-Z. Tan and Thomas E.
                 {Cheatham III}",
  title =        "The flying ice cube: {Velocity} rescaling in molecular
                 dynamics leads to violation of energy equipartition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "726--740",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<726::AID-JCC4>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Zeigarnik:1998:SPP,
  author =       "Andrew V. Zeigarnik and Ra{\'u}l E.
                 Vald{\'e}s-P{\'e}rez",
  title =        "Systematic prediction of the products and
                 intermediates of isotopic labeling in reaction pathway
                 studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "741--753",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<741::AID-JCC5>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Palmo:1998:EMI,
  author =       "Kim Palmo and Samuel Krimm",
  title =        "Electrostatic model for infrared intensities in a
                 spectroscopically determined molecular mechanics force
                 field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "754--768",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<754::AID-JCC6>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Reddy:1998:SFE,
  author =       "M. Rami Reddy and Mark D. Erion and Atul Agarwal and
                 Vellarkad N. Viswanadhan and D. Quentin McDonald and W.
                 Clark Still",
  title =        "Solvation free energies calculated using the {GB\slash
                 SA} model: {Sensitivity} of results on charge sets,
                 protocols, and force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "769--780",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<769::AID-JCC7>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pearl:1998:MCB,
  author =       "Greg M. Pearl and M. C. Zerner and Anders Broo and
                 John McKelvey",
  title =        "Method of calculating band shape for molecular
                 electronic spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "781--796",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<781::AID-JCC8>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Weiser:1998:NLR,
  author =       "J{\"o}rg Weiser and Armin A. Weiser and Peter S.
                 Shenkin and W. Clark Still",
  title =        "Neighbor-list reduction: {Optimization} for
                 computation of molecular {van der Waals} and
                 solvent-accessible surface areas",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "7",
  pages =        "797--808",
  month =        may,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199805)19:7<797::AID-JCC9>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See erratum \cite{Weiser:1998:ENL}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Alvarez-Idaboy:1998:EMO,
  author =       "J. Ra{\'u}l Alvarez-Idaboy and Irina D{\'\i}az-Acosta
                 and Annik Vivier-Bunge",
  title =        "Energetics of mechanism of {OH}-propene reaction at
                 low pressures in inert atmosphere",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "811--819",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<811::AID-JCC1>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Varnek:1998:VWH,
  author =       "Alexandre Varnek and Severine Helissen and Georges
                 Wipff and Andr{\'e} Collet",
  title =        "{van der Waals} host--guest complexes: {Can} one
                 predict complexation selectivity of neutral guests by a
                 cryptophane? {MD-FEP} studies in gas phase and
                 chloroform solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "820--832",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<820::AID-JCC2>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cossi:1998:CCI,
  author =       "Maurizio Cossi and Benedetta Mennucci and Jesus
                 Pitarch and Jacopo Tomasi",
  title =        "Correction of cavity-induced errors in polarization
                 charges of continuum solvation models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "833--846",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<833::AID-JCC3>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Fraschini:1998:HMP,
  author =       "Elena Fraschini and Anthony J. Stone",
  title =        "{H\dottedbond{}H} model potential for
                 exchange--repulsion energy of methane dimer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "847--857",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<847::AID-JCC4>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jorge:1998:AGB,
  author =       "F. E. Jorge and P. R. Librelon and A. Canal Neto",
  title =        "Adapted {Gaussian} basis sets for atoms {Cs} to {Lr}
                 based on the generator coordinate {Hartree--Fock}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "858--865",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<858::AID-JCC5>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Luque:1998:PEG,
  author =       "F. Javier Luque and Modesto Orozco",
  title =        "Polarization effects in generalized molecular
                 interaction potential: {New Hamiltonian} for reactivity
                 studies and mixed {QM\slash MM} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "866--881",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<866::AID-JCC6>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chen:1998:PSP,
  author =       "Erh-Hao Chen and Tse-Chiang Chang",
  title =        "Photoelectron spectra, {Penning} ionization electron
                 spectra, and character of canonical molecular
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "882--892",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<882::AID-JCC7>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tomac:1998:MMS,
  author =       "Sebastian Tomac and Astrid Gr{\"a}slund",
  title =        "Multi-multigrid solution of modified
                 {Poisson--Boltzmann} equation for arbitrarily shaped
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "893--901",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<893::AID-JCC8>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cundari:1998:CSM,
  author =       "Thomas R. Cundari and Akihiko Yoshikawa",
  title =        "Computational study of methane activation by
                 {mercury(II)} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "902--911",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<902::AID-JCC9>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Calvo-Losada:1998:RAI,
  author =       "Saturnino Calvo-Losada and Jos{\'e} Joaqu{\'\i}n
                 Quirante and Dimas Su{\'a}rez and Tom{\'a}s Luis
                 Sordo",
  title =        "Rearrangement of azirine intermediates to nitriles:
                 {Theoretical} study of cleavage of 3,4-dihydro-1a
                 {H}-azirine[2,3-c]pyrrol-2-one to
                 cyanoketene--formaldimine complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "912--922",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<912::AID-JCC10>3.0.CO;2-9",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Ishida:1998:RAC,
  author =       "Kazuhiro Ishida",
  title =        "Rapid algorithm for computing the electron repulsion
                 integral over higher order {Gaussian}-type orbitals:
                 {Accompanying} coordinate expansion method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "923--934",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<923::AID-JCC11>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gaedt:1998:CVF,
  author =       "Katrin Gaedt and Hans-Dieter H{\"o}ltje",
  title =        "Consistent valence force-field parameterization of
                 bond lengths and angles with quantum chemical ab initio
                 methods applied to some heterocyclic dopamine
                 {D$_3$}-receptor agonists",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "935--946",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<935::AID-JCC12>3.0.CO;2-6",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jensen:1998:IQC,
  author =       "Vidar R. Jensen and Knut J. B{\o}rve",
  title =        "An investigation of the quantum chemical description
                 of the ethylenic double bond in reactions: {II}.
                 {Insertion} of ethylene into a titanium--carbon bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "947--960",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<947::AID-JCC13>3.0.CO;2-4",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Carballeira:1998:ICL,
  author =       "Luis Carballeira and Ignacio P{\'e}rez-Juste",
  title =        "Influence of calculation level and effect of
                 methylation on axial\slash equatorial equilibria in
                 piperidines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "961--976",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<961::AID-JCC14>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Cummins:1998:MDF,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Molecular dynamics and free energy perturbation study
                 of hydride-ion transfer step in dihydrofolate reductase
                 using combined quantum and molecular mechanical model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "8",
  pages =        "977--988",
  month =        jun,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<977::AID-JCC15>3.0.CO;2-4",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Russo:1998:PTC,
  author =       "Nino Russo and Marirosa Toscano and Andr{\'e} Grand
                 and Franck Jolibois",
  title =        "Protonation of thymine, cytosine, adenine, and guanine
                 {DNA} nucleic acid bases: {Theoretical} investigation
                 into the framework of density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "989--1000",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<989::AID-JCC1>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Lii:1998:DHB,
  author =       "Jenn-Huei Lii and Norman L. Allinger",
  title =        "Directional hydrogen bonding in the {MM3} force field:
                 {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1001--1016",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1001::AID-JCC2>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chasman:1998:PPE,
  author =       "David Chasman and Michael D. Beachy and Limin Wang and
                 Richard A. Friesner",
  title =        "Parallel pseudospectral electronic structure: {I}.
                 {Hartree--Fock} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1017--1029",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1017::AID-JCC3>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Beachy:1998:PPE,
  author =       "Michael D. Beachy and David Chasman and Richard A.
                 Friesner and Robert B. Murphy",
  title =        "Parallel pseudospectral electronic structure: {II}.
                 {Localized {M{\o}ller--Plesset}} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1030--1038",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1030::AID-JCC4>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Duncan:1998:TPI,
  author =       "Wendell T. Duncan and Robert L. Bell and Thanh N.
                 Truong",
  title =        "{TheRate}: {Program} for ab initio direct dynamics
                 calculations of thermal and vibrational-state-selected
                 rate constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1039--1052",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1039::AID-JCC5>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Sosa:1998:IQC,
  author =       "C. P. Sosa and J. Ochterski and J. Carpenter and M. J.
                 Frisch",
  title =        "Ab initio quantum chemistry on the {Cray T3E}
                 massively parallel supercomputer: {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1053--1063",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1053::AID-JCC6>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Freeman:1998:IMO,
  author =       "Fillmore Freeman and Choonsun Lee and Henry N. Po and
                 Warren J. Hehre",
  title =        "Ab initio molecular orbital study of energies and
                 conformers of 3,4-dihydro-1,2-dithiin,
                 3,6-dihydro-1,2-dithiin, 4 {H}-1,3-dithiin, and
                 2,3-dihydro-1,4-dithiin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1064--1071",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1064::AID-JCC7>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Alcami:1998:GIC,
  author =       "M. Alcam{\'\i} and O. M{\'o} and M. Y{\'a}{\~n}ez",
  title =        "{G2} ab initio calculations on three-membered rings:
                 {Role} of hydrogen atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1072--1086",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1072::AID-JCC8>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Quapp:1998:SSP,
  author =       "Wolfgang Quapp and Michael Hirsch and Olaf Imig and
                 Dietmar Heidrich",
  title =        "Searching for saddle points of potential energy
                 surfaces by following a reduced gradient",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1087--1100",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1087::AID-JCC9>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Pan:1998:PID,
  author =       "Wei Pan and Tai-Sung Lee and Weitao Yang",
  title =        "Parallel implementation of divide-and-conquer
                 semiempirical quantum chemistry calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1101--1109",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1101::AID-JCC10>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Weiser:1998:ENL,
  author =       "J{\"o}rg Weiser and Armin A. Weiser and Peter S.
                 Shenkin and W. Clark Still",
  title =        "Erratum: {Neighbor-list reduction: Optimization for
                 computation of molecular van der Waals and
                 solvent-accessible surface areas}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "9",
  pages =        "1110--1110",
  day =          "15",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1110::AID-JCC11>3.0.CO;2-9",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Weiser:1998:NLR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Barrows:1998:FCR,
  author =       "Susan E. Barrows and Joey W. Storer and Christopher J.
                 Cramer and Alfred D. French and Donald G. Truhlar",
  title =        "Factors controlling relative stability of anomers and
                 hydroxymethyl conformers of glucopyranose",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1111--1129",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1111::AID-JCC1>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Glaser:1998:AES,
  author =       "Rainer Glaser and Grace Shiahuy Chen",
  title =        "Asymmetrization effects on structures and populations
                 of the ground state of dipolar
                 donor--acceptor-substituted molecular organic {NLO}
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1130--1140",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1130::AID-JCC2>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Mastryukov:1998:AMG,
  author =       "Vladimir S. Mastryukov and Svein Samdal",
  title =        "Asymmetry in methyl group of ethane during internal
                 rotation: ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1141--1145",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1141::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Norrby:1998:AMM,
  author =       "Per-Ola Norrby and Tommy Liljefors",
  title =        "Automated molecular mechanics parameterization with
                 simultaneous utilization of experimental and quantum
                 mechanical data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1146--1166",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1146::AID-JCC4>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Gajewski:1998:GMM,
  author =       "Joseph J. Gajewski and Kevin E. Gilbert and Thomas W.
                 Kreek",
  title =        "General molecular mechanics approach to transition
                 metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1167--1178",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1167::AID-JCC5>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Jorgensen:1998:TDT,
  author =       "William L. Jorgensen and Corky Jenson",
  title =        "Temperature dependence of {TIP3P}, {SPC}, and {TIP4P}
                 water from {NPT Monte Carlo} simulations: {Seeking}
                 temperatures of maximum density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1179--1186",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1179::AID-JCC6>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Baker:1998:PVS,
  author =       "Jon Baker and Peter Pulay",
  title =        "Predicting the vibrational spectra of some simple
                 fluorocarbons by direct scaling of primitive valence
                 force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "10",
  pages =        "1187--1204",
  day =          "30",
  month =        jul,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1187::AID-JCC7>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Alikhani:1998:DPS,
  author =       "M. E. Alikhani and B. Silvi",
  title =        "{DFT}-predicted structural, vibrational, and bonding
                 properties of {XSiO} and {X$_2$SiO (X = F, Cl, or Br)}
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1205--1214",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1205::AID-JCC1>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Dobbyn:1998:PIC,
  author =       "Abigail J. Dobbyn and Peter J. Knowles and Robert J.
                 Harrison",
  title =        "Parallel internally contracted multireference
                 configuration interaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1215--1228",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1215::AID-JCC2>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{DiNola:1998:FEC,
  author =       "Alfredo {Di Nola} and Axel T. Br{\"u}nger",
  title =        "Free energy calculations in globular proteins:
                 {Methods} to reduce errors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1229--1240",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1229::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rauhut:1998:ITL,
  author =       "Guntram Rauhut and Peter Pulay and Hans-Joachim
                 Werner",
  title =        "Integral transformation with low-order scaling for
                 large local second-order {M{\o}ller--Plesset}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1241--1254",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Becker:1998:PCM,
  author =       "Oren M. Becker",
  title =        "Principal coordinate maps of molecular potential
                 energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1255--1267",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1255::AID-JCC5>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Chan:1998:MSG,
  author =       "Shek Ling Chan and Enrico O. Purisima",
  title =        "Molecular surface generation using marching
                 tetrahedra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1268--1277",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1268::AID-JCC6>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Axelsen:1998:ICD,
  author =       "Paul H. Axelsen and Daohui Li",
  title =        "Improved convergence in dual-topology free energy
                 calculations through use of harmonic restraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1278--1283",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1278::AID-JCC7>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Rico:1998:RPM,
  author =       "J. Fern{\'a}ndez Rico and R. L{\'o}pez and A. Aguado
                 and I. Ema and G. Ram{\'\i}rez",
  title =        "Reference program for molecular calculations with
                 {Slater}-type orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1284--1293",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1284::AID-JCC8>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Senderowitz:1998:SPE,
  author =       "Hanoch Senderowitz and W. Clark Still",
  title =        "Sampling potential energy surface of glycyl glycine
                 peptide: Comparison of {Metropolis Monte Carlo} and
                 stochastic dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1294--1299",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1294::AID-JCC9>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Tazartes:1998:ASO,
  author =       "Claudine C. Tazartes and Christopher R. Anderson and
                 Emily A. Carter",
  title =        "Automated selection of optimal {Gaussian} fits to
                 arbitrary functions in electronic structure theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1300--1314",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1300::AID-JCC10>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Hassanzedeh:1998:IVA,
  author =       "Parviz Hassanzedeh and Karl K. Irikura",
  title =        "Inexpensive vibrational anharmonicities from estimated
                 derivatives: {Diatomic} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "11",
  pages =        "1315--1324",
  month =        aug,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1315::AID-JCC11>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
}

@Article{Leung:1998:TSS,
  author =       "Simon Shun-Wang Leung and Andrew Streitwieser",
  title =        "Theoretical study of structure of alkali metal
                 cyanates and isocyanates and their related ion pair
                 {S$_N$2} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1325--1336",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1325::AID-JCC1>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Mezey:1998:AED,
  author =       "Paul G. Mezey",
  title =        "Averaged electron densities for averaged
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1337--1344",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1337::AID-JCC2>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Kumar:1998:LBH,
  author =       "Ganesh A. Kumar and Yongping Pan and C. Jay Smallwood
                 and Michael A. McAllister",
  title =        "Low-barrier hydrogen bonds: ab initio and {DFT}
                 investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1345--1352",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1345::AID-JCC3>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Baboul:1998:CSN,
  author =       "Anwar G. Baboul and H. Bernhard Schlegel and Mikhail
                 N. Glukhovtsev and Robert D. Bach",
  title =        "Computational study on nature of transition structure
                 for oxygen transfer from dioxirane and carbonyloxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1353--1369",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1353::AID-JCC4>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Shim:1998:MMSa,
  author =       "Joong-Youn Shim and J. Phillip Bowen",
  title =        "Molecular mechanics studies of acyl halides: {I}.
                 {Molecular} structures and conformational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1370--1386",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1370::AID-JCC5>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Shim:1998:MMSb,
  author =       "Joong-Youn Shim and J. Phillip Bowen",
  title =        "Molecular mechanics studies of acyl halides: {II}.
                 {Vibrational} spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1387--1401",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1387::AID-JCC6>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Reindl:1998:MMI,
  author =       "Bernd Reindl and Paul von R. Schleyer",
  title =        "Molecular mechanics and ab initio calculations on
                 cyclopentadienyl cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1402--1420",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1402::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Labanowski:1998:HFO,
  author =       "Jan Labanowski and Lawrence Schmitz and Kuo-Hsiang
                 Chen and Norman L. Allinger",
  title =        "Heats of formation of organic molecules calculated by
                 density functional theory: {II}. {Alkanes}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "12",
  pages =        "1421--1430",
  month =        sep,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199809)19:12<1421::AID-JCC8>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Salazar:1998:GMT,
  author =       "Michael R. Salazar and Richard L. Bell",
  title =        "General methodology in two dimensions for classical
                 simulation of reactive and nonreactive events on ab
                 initio potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1431--1444",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1431::AID-JCC1>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Andricioaei:1998:GOU,
  author =       "Ioan Andricioaei and John E. Straub",
  title =        "Global optimization using bad derivatives:
                 {Derivative}-free method for molecular energy
                 minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1445--1455",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1445::AID-JCC2>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Marynick:1998:AME,
  author =       "Dennis S. Marynick",
  title =        "Accurate molecular electrostatic potentials based on
                 modified {PRDDO/M} wave functions: {III}. {Extension}
                 of the {PESP} method for calculation of electrostatic
                 potential-derived atomic charges to compounds
                 containing {Li$^+$}, {Na$^+$}, {Mg$^{2+}$}, {K$^+$},
                 {Ca$^{2+}$}, {Zn$^{2+}$}, and {I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1456--1469",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1456::AID-JCC3>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Klein:1998:SSV,
  author =       "Christian T. Klein and Bernd Mayer and Gottfried
                 K{\"o}hler and Peter Wolschann",
  title =        "Systematic stepsize variation: {Efficient} method for
                 searching conformational space of polypeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1470--1481",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1470::AID-JCC4>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Smith:1998:ARI,
  author =       "Brian J. Smith and Nathan E. Hall",
  title =        "Atomic radii: {Incorporation} of solvation effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1482--1493",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1482::AID-JCC5>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Purisima:1998:FSB,
  author =       "Enrico O. Purisima",
  title =        "Fast summation boundary element method for calculating
                 solvation free energies of macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1494--1504",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1494::AID-JCC6>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Gordon:1998:RPE,
  author =       "D. Benjamin Gordon and Stephen L. Mayo",
  title =        "Radical performance enhancements for combinatorial
                 optimization algorithms based on the dead-end
                 elimination theorem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1505--1514",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1505::AID-JCC7>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Donini:1998:DMF,
  author =       "Oreola Donini and Donald F. Weaver",
  title =        "Development of modified force field for cation--amino
                 acid interactions: ab initio-derived empirical
                 correction terms with comments on cation--$\pi$
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1515--1525",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1515::AID-JCC8>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Han:1998:SOE,
  author =       "Young-Kyu Han and Cheolbeom Bae and Yoon Sup Lee and
                 Sang Yeon Lee",
  title =        "Spin-orbit effects on structures of closed-shell
                 polyatomic molecules containing heavy atoms calculated
                 by two-component {Hartree--Fock} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1526--1533",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1526::AID-JCC9>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Grubmuller:1998:MTS,
  author =       "Helmut Grubm{\"u}ller and Paul Tavan",
  title =        "Multiple time step algorithms for molecular dynamics
                 simulations of proteins: {How} good are they?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1534--1552",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1534::AID-JCC10>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Dyall:1998:RRE,
  author =       "Kenneth G. Dyall",
  title =        "Review of Relativistic Effects in Chemistry Part {A}:
                 Theory and Techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "13",
  pages =        "1553--1554",
  month =        oct,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1553::AID-JCC11>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Wu:1998:CDA,
  author =       "Xiong-Wu Wu and Shen-Shu Sung",
  title =        "Constraint dynamics algorithm for simulation of
                 semiflexible macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1555--1566",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1555::AID-JCC1>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Smeyers:1998:EPE,
  author =       "N. J. Smeyers and F. J. Melendez and Y. G. Smeyers",
  title =        "Exploring potential energy hypersurfaces for triple
                 symmetric inversion in 3-azabicyclo[3.3.1]nonan-9-one
                 and its {$N$}-methyl derivative",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1567--1574",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1567::AID-JCC2>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Amat:1998:MQS,
  author =       "Llu{\'\i}s Amat and Ramon Carb{\'o}-Dorca and Robert
                 Ponec",
  title =        "Molecular quantum similarity measures as an
                 alternative to {$\log P$} values in {QSAR} studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1575--1583",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1575::AID-JCC3>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Parusel:1998:TDS,
  author =       "Andreas B. J. Parusel and Rudolf Schamschule and
                 Gottfried K{\"o}hler",
  title =        "Theoretical description of solvent effects on
                 fluorescence spectra of bulky charge transfer compound
                 {DMA-DMPP}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1584--1595",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1584::AID-JCC4>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Franke:1998:FOR,
  author =       "Robert Franke and Christoph {Van W{\"u}llen}",
  title =        "First-order relativistic corrections to {MP2} energy
                 from standard gradient codes: {Comparison} with results
                 from density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1596--1603",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1596::AID-JCC5>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Hertwig:1998:ETR,
  author =       "Roland H. Hertwig and Wolfram Koch and Brian F.
                 Yates",
  title =        "Economical treatments of relativistic effects and
                 electron correlation in {WH$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1604--1611",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1604::AID-JCC6>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Vieth:1998:AEF,
  author =       "Michal Vieth and Jonathan D. Hirst and Andrzej
                 Kolinski and Charles L. {Brooks III}",
  title =        "Assessing energy functions for flexible docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1612--1622",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1612::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Vieth:1998:ASS,
  author =       "Michal Vieth and Jonathan D. Hirst and Brian N. Dominy
                 and Heidi Daigler and Charles L. {Brooks III}",
  title =        "Assessing search strategies for flexible docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1623--1631",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1623::AID-JCC8>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Evans:1998:OEP,
  author =       "Tom J. Evans and Thanh N. Truong",
  title =        "Optimizing efficiency of perturbative {Monte Carlo}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1632--1638",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1632::AID-JCC9>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Morris:1998:ADU,
  author =       "Garrett M. Morris and David S. Goodsell and Robert S.
                 Halliday and Ruth Huey and William E. Hart and Richard
                 K. Belew and Arthur J. Olson",
  title =        "Automated docking using a {Lamarckian} genetic
                 algorithm and an empirical binding free energy
                 function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1639--1662",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Grafton:1998:VPA,
  author =       "Anthony K. Grafton and Ralph A. Wheeler",
  title =        "Vibrational projection analysis: New tool for
                 quantitatively comparing vibrational normal modes of
                 similar molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "14",
  pages =        "1663--1674",
  day =          "15",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1663::AID-JCC11>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Li:1998:IEP,
  author =       "G.-S. Li and B. Maigret and D. Rinaldi and M. F.
                 Ruiz-L{\'o}pez",
  title =        "Influence of environment on proton-transfer mechanisms
                 in model triads from theoretical calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1675--1688",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1675::AID-JCC1>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Fischer:1998:HMC,
  author =       "Alexander Fischer and Frank Cordes and Christof
                 Sch{\"u}tte",
  title =        "Hybrid {Monte Carlo} with adaptive temperature in
                 mixed-canonical ensemble: {Efficient} conformational
                 analysis of {RNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1689--1697",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1689::AID-JCC2>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Raptis:1998:SFD,
  author =       "S. G. Raptis and S. M. Nasiou and I. N. Demetropoulos
                 and M. G. Papadopoulos",
  title =        "Static and frequency dependent polarizabilities and
                 hyperpolarizabilities of {H$_2$S$_n$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1698--1715",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Nakamura:1998:PAE,
  author =       "Shugo Nakamura and Mitsunori Ikeguchi and Kentaro
                 Shimizu",
  title =        "Parallel algorithm for efficient calculation of second
                 derivatives of conformational energy function in
                 internal coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1716--1723",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1716::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Kinoshita:1998:CSF,
  author =       "Masahiro Kinoshita and Yuko Okamoto and Fumio Hirata",
  title =        "Calculation of solvation free energy using {RISM}
                 theory for peptide in salt solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1724--1735",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1724::AID-JCC5>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Senderowitz:1998:MJS,
  author =       "Hanoch Senderowitz and W. Clark Still",
  title =        "{MC(JBW)}: Simple but smart {Monte Carlo} algorithm
                 for free energy simulations of multiconformational
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1736--1745",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1736::AID-JCC6>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{VonArnim:1998:PPT,
  author =       "Malte {Von Arnim} and Reinhart Ahlrichs",
  title =        "Performance of parallel {TURBOMOLE} for density
                 functional calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1746--1757",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1746::AID-JCC7>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Pomelli:1998:DNP,
  author =       "Christian S. Pomelli and Jacopo Tomasi",
  title =        "{DefPol}: New procedure to build molecular surfaces
                 and its use in continuum solvation methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1758--1776",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1758::AID-JCC8>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Besalu:1998:CCE,
  author =       "Emili Besal{\'u} and Josep Maria Bofill",
  title =        "Calculation of clustered eigenvalues of large matrices
                 using variance minimization method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1777--1785",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1777::AID-JCC9>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Belostotskii:1998:MTB,
  author =       "Anatoly M. Belostotskii and Alfred Hassner",
  title =        "Meshed tert-butyl gears on a quasirigid backbone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "15",
  pages =        "1786--1794",
  day =          "30",
  month =        nov,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1786::AID-JCC10>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Magnuson:1998:TSD,
  author =       "Eric C. Magnuson and Julianto Pranata",
  title =        "Theoretical study of 1,3-dipolar cycloadditions of
                 nitrone and fulminic acid with substituted ethylenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1795--1804",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1795::AID-JCC1>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Cai:1998:NAR,
  author =       "Wensheng Cai and Maosen Zhang and Bernard Maigret",
  title =        "New approach for representation of molecular surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1805--1815",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1805::AID-JCC2>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Hermida-Ramon:1998:TSI,
  author =       "Jose M. Hermida-Ram{\'o}n and Ola Engkvist and Gunnar
                 Karlstr{\"o}m",
  title =        "Theoretical study of intermolecular potential energy
                 surface for {HCl} dimer: {Example} of nonspherical
                 atom--atom exchange repulsion interaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1816--1825",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1816::AID-JCC3>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{DelRio:1998:TSE,
  author =       "E. {Del R{\'\i}o} and R. L{\'o}pez and M. I.
                 Men{\'e}ndez and T. L. Sordo and M. F. Ruiz-L{\'o}pez",
  title =        "Theoretical study of ester enolate--imine condensation
                 route to $\beta$-lactams",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1826--1833",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1826::AID-JCC4>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Makino:1998:EFC,
  author =       "Shingo Makino and Irwin D. Kuntz",
  title =        "{ELECT++}: {Faster} conformational search method for
                 docking flexible molecules using molecular similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1834--1852",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1834::AID-JCC5>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Giordan:1998:PAN,
  author =       "Marcelo Giordan",
  title =        "Pyrrolizidine alkaloids necine bases: {II}.
                 {Conformational} analysis of free bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1853--1861",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1853::AID-JCC6>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Zhang:1998:CGP,
  author =       "Kui Zhang and Alice Chung-Phillips",
  title =        "Conformers of gaseous protonated glycine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1862--1876",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1862::AID-JCC7>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Mitin:1998:USR,
  author =       "Alexander V. Mitin",
  title =        "Use of symmetric rank-one {Hessian} update in
                 molecular geometry optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1877--1886",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1877::AID-JCC8>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Moscardo:1998:SCFa,
  author =       "F. Moscard{\'o} and Angel J. P{\'e}rez-Jim{\'e}nez",
  title =        "Self-consistent field calculations using two-body
                 density functionals for correlation energy component:
                 {I}. {Atomic} systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1887--1898",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1887::AID-JCC9>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Moscardo:1998:SCFb,
  author =       "F. Moscard{\'o} and Angel J. P{\'e}rez-Jim{\'e}nez and
                 J. Am{\'e}rico Cjuno",
  title =        "Self-consistent field calculations using two-body
                 density functionals for correlation energy component:
                 {II}. {Small} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "19",
  number =       "16",
  pages =        "1899--1908",
  month =        dec,
  year =         "1998",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199812)19:16<1899::AID-JCC10>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 1999",
}

@Article{Kohn:1999:TAD,
  author =       "Walter Kohn",
  title =        "Thoughts about density functional theory in 1998",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "1--1",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<1::AID-JCC2>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Liu:1999:CEE,
  author =       "Shubin Liu and Robert G. Parr",
  title =        "Consequences for exchange energy density functional of
                 exponentially decaying nature of atomic electron
                 densities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "2--11",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<2::AID-JCC3>3.0.CO;2-2",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Lein:1999:TDV,
  author =       "M. Lein and J. F. Dobson and E. K. U. Gross",
  title =        "Toward the description of {van der Waals} interactions
                 within density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "12--22",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Eschrig:1999:RDF,
  author =       "H. Eschrig and V. D. P. Servedio",
  title =        "Relativistic density functional approach to open
                 shells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "23--30",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Engel:1999:EID,
  author =       "E. Engel and R. M. Dreizler",
  title =        "From explicit to implicit density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "31--50",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<31::AID-JCC6>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{VanWullen:1999:RAE,
  author =       "Christoph {Van W{\"u}llen}",
  title =        "Relativistic all-electron density functional
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "51--62",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<51::AID-JCC7>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Becke:1999:ELG,
  author =       "Axel D. Becke",
  title =        "Exploring the limits of gradient corrections in
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "63--69",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<63::AID-JCC8>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Schreckenbach:1999:DFC,
  author =       "Georg Schreckenbach and P. Jeffrey Hay and Richard L.
                 Martin",
  title =        "Density functional calculations on actinide compounds:
                 {Survey} of recent progress and application to
                 {[UO$_2$X$_4$]$^{2-}$ (X = F, Cl, OH)} and {AnF$_6$ (An
                 = U, Np, Pu)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "70--90",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Buhl:1999:DRN,
  author =       "Michael B{\"u}hl and Martin Kaupp and Olga L. Malkina
                 and Vladimir G. Malkin",
  title =        "The {DFT} route to {NMR} chemical shifts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "91--105",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Handy:1999:EEB,
  author =       "Nicholas C. Handy and David J. Tozer",
  title =        "Excitation energies of benzene from {Kohn--Sham}
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "106--113",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Bickelhaupt:1999:URK,
  author =       "F. Matthias Bickelhaupt",
  title =        "Understanding reactivity with {Kohn--Sham} molecular
                 orbital theory: {E2--S$_N$2} mechanistic spectrum and
                 other concepts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "114--128",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<114::AID-JCC12>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Chermette:1999:CRI,
  author =       "H. Chermette",
  title =        "Chemical reactivity indexes in density functional
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "129--154",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Ludena:1999:LST,
  author =       "E. V. Lude{\~n}a and V. Karasiev and R.
                 L{\'o}pez-Boada and E. Valderrama and J. Maldonado",
  title =        "Local-scaling transformation version of density
                 functional theory: {Application} to atoms and diatomic
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "155--183",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<155::AID-JCC14>3.0.CO;2-2",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Frenking:1999:F,
  author =       "Gernot Frenking",
  title =        "Foreword",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "1",
  pages =        "v--vi",
  day =          "15",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<V::AID-JCC1>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Toyoda:1999:DME,
  author =       "Shinjiro Toyoda and Hiroh Miyagawa and Kunihiro
                 Kitamura and Takashi Amisaki and Eiri Hashimoto and
                 Hitoshi Ikeda and Akihiro Kusumi and Nobuaki Miyakawa",
  title =        "Development of {MD Engine}: {High}-speed accelerator
                 with parallel processor design for molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "185--199",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<185::AID-JCC1>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Costas:1999:DFS,
  author =       "Mar{\'\i}a Eugenia Costas and Rodolfo
                 Acevedo-Ch{\'a}vez",
  title =        "Density functional study of neutral allopurinol
                 tautomeric forms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "200--206",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<200::AID-JCC2>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Raymond:1999:CCC,
  author =       "Kevin S. Raymond and Ralph A. Wheeler",
  title =        "Compatibility of correlation-consistent basis sets
                 with a hybrid {Hartree--Fock}\slash density functional
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "207--216",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<207::AID-JCC3>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Weiser:1999:AAS,
  author =       "J{\"o}rg Weiser and Peter S. Shenkin and W. Clark
                 Still",
  title =        "Approximate atomic surfaces from linear combinations
                 of pairwise overlaps {(LCPO)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "217--230",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<217::AID-JCC4>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Ford:1999:SAA,
  author =       "George P. Ford and P. S. Herman and Jon W. Thompson",
  title =        "Syn and anti aryl nitrenium ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "231--243",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<231::AID-JCC5>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Trosset:1999:FDS,
  author =       "Jean-Yves Trosset and Harold A. Scheraga",
  title =        "Flexible docking simulations: {Scaled} collective
                 variable {Monte Carlo} minimization approach using
                 {Bezier} splines, and comparison with a standard {Monte
                 Carlo} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "244--252",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<244::AID-JCC6>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Noga:1999:ABL,
  author =       "Jozef Noga and Pavol Ba{\u{n}}ack{\'y} and Stanislav
                 Biskupi{\v{c}} and Roman Bo{\v{c}}a and Peter
                 Pelik{\'a}n and Michal Svr{\v{c}}ek and Anton Zajac",
  title =        "Approaching bulk limit for three-dimensional solids
                 via the cyclic cluster approximation: {Semiempirical
                 INDO} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "253--261",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<253::AID-JCC7>3.0.CO;2-9",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Payne:1999:PPA,
  author =       "R. S. Payne and R. C. Rowe and R. J. Roberts and M. H.
                 Charlton and R. Docherty",
  title =        "Potential polymorphs of aspirin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "262--273",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<262::AID-JCC8>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Halasz:1999:CBS,
  author =       "G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k and I. Mayer",
  title =        "Comparison of basis set superposition error corrected
                 perturbation theories for calculating intermolecular
                 interaction energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "274--283",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<274::AID-JCC9>3.0.CO;2-Z",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Taylor:1999:BRB,
  author =       "Ethan Will Taylor",
  title =        "Book Review: {{\booktitle{Rational Molecular Design in
                 Drug Research}}, Alfred Benzon Symposium No. 42. Edited
                 by T. Liljefors, F. S. J{\o}rgensen, and P.
                 Krogsgaard-Larsen, Munksgaard, Copenhagen, 1998, 399
                 pp. ISBN 87-16-12049-3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "2",
  pages =        "284--286",
  day =          "30",
  month =        jan,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990130)20:2<284::AID-JCC10>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 1999",
}

@Article{Zacharias:1999:HMV,
  author =       "Martin Zacharias and Heinz Sklenar",
  title =        "Harmonic modes as variables to approximately account
                 for receptor flexibility in ligand--receptor docking
                 simulations: {Application} to {DNA} minor groove ligand
                 complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "287--300",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<287::AID-JCC1>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Jug:1999:TRS,
  author =       "Karl Jug and Christian K{\"o}lle and Frank Neumann",
  title =        "Treatment of reactions in solutions with isodensity
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "301--304",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<301::AID-JCC2>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Zhou:1999:GMS,
  author =       "Taijin Zhou and Yirong Mo",
  title =        "General method for symmetry orbitals and tensors in
                 electronic structure calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "305--321",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<305::AID-JCC3>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Wagner:1999:ISM,
  author =       "Fran{\c{c}}ois Wagner and Thomas Simonson",
  title =        "Implicit solvent models: {Combining} an analytical
                 formulation of continuum electrostatics with simple
                 models of the hydrophobic effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "322--335",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<322::AID-JCC4>3.0.CO;2-Q",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Stahl:1999:MPA,
  author =       "Martin Stahl and Daniel Bur and Gisbert Schneider",
  title =        "Mapping of proteinase active sites by projection of
                 surface-derived correlation vectors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "336--347",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<336::AID-JCC5>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Duan:1999:LES,
  author =       "Zhong-Hui Duan and Louis N. Howard",
  title =        "Loop entanglement of semicrystalline polyethylene in
                 amorphous region: {Diamond} lattice approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "348--353",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<348::AID-JCC6>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Baysal:1999:PEM,
  author =       "C. Baysal and H. Meirovitch and I. M. Navon",
  title =        "Performance of efficient minimization algorithms as
                 applied to models of peptides and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "354--364",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<354::AID-JCC7>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Pavankumar:1999:CIQ,
  author =       "P. N. V. Pavankumar and P. Seetharamulu and S. Yao and
                 Jeffrey D. Saxe and Dasharatha G. Reddy and Frederick
                 H. Hausheer",
  title =        "Comprehensive ab initio quantum mechanical and
                 molecular orbital {(MO)} analysis of cisplatin:
                 {Structure}, bonding, charge density, and vibrational
                 frequencies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "3",
  pages =        "365--382",
  month =        feb,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199902)20:3<365::AID-JCC8>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jan 1999",
}

@Article{Ritchie:1999:FCR,
  author =       "David W. Ritchie and Graham J. L. Kemp",
  title =        "Fast computation, rotation, and comparison of low
                 resolution spherical harmonic molecular surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "4",
  pages =        "383--395",
  month =        mar,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199903)20:4<383::AID-JCC1>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 1999",
}

@Article{Baumann:1999:PGO,
  author =       "Harold Baumann and Rainer E. Martin and Fran{\c{c}}ois
                 Diederich",
  title =        "{PM3} geometry optimization and {CNDO\slash S--CI}
                 computation of {UV\slash Vis} spectra of large organic
                 structures: {Program} description and application to
                 poly(triacetylene) hexamer and taxotere",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "4",
  pages =        "396--411",
  month =        mar,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199903)20:4<396::AID-JCC2>3.0.CO;2-9",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 1999",
}

@Article{Trosset:1999:PSP,
  author =       "Jean-Yves Trosset and Harold A. Scheraga",
  title =        "{{\sc Prodock}}: Software package for protein modeling
                 and docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "4",
  pages =        "412--427",
  month =        mar,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199903)20:4<412::AID-JCC3>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 1999",
}

@Article{Smith:1999:SPA,
  author =       "Brian J. Smith",
  title =        "Solvation parameters for amino acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "4",
  pages =        "428--442",
  month =        mar,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199903)20:4<428::AID-JCC4>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 1999",
}

@Article{Takashima:1999:LSI,
  author =       "Hajime Takashima and Kunihiro Kitamura and Kazutoshi
                 Tanabe and Umpei Nagashima",
  title =        "Is large-scale ab initio {Hartree--Fock} calculation
                 chemically accurate? {Toward} improved calculation of
                 biological molecule properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "4",
  pages =        "443--454",
  month =        mar,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199903)20:4<443::AID-JCC5>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 1999",
}

@Article{Hunger:1999:OAF,
  author =       "J. Hunger and G. Huttner",
  title =        "Optimization and analysis of force field parameters by
                 combination of genetic algorithms and neural networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "4",
  pages =        "455--471",
  month =        mar,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199903)20:4<455::AID-JCC6>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 1999",
}

@Article{Ridard:1999:EAC,
  author =       "J. Ridard and B. L{\'e}vy",
  title =        "Effective atomic charges in alanine dipeptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "5",
  pages =        "473--482",
  day =          "15",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990415)20:5<473::AID-JCC1>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 1999",
}

@Article{Henchman:1999:GOL,
  author =       "Richard H. Henchman and Jonathan W. Essex",
  title =        "Generation of {OPLS}-like charges from molecular
                 electrostatic potential using restraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "5",
  pages =        "483--498",
  day =          "15",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990415)20:5<483::AID-JCC2>3.0.CO;2-4",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 1999",
}

@Article{Henchman:1999:FEH,
  author =       "Richard H. Henchman and Jonathan W. Essex",
  title =        "Free energies of hydration using restrained
                 electrostatic potential derived charges via free energy
                 perturbations and linear response",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "5",
  pages =        "499--510",
  day =          "15",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990415)20:5<499::AID-JCC3>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 1999",
}

@Article{Santamaria:1999:VSN,
  author =       "R. Santamaria and E. Charro and A. Zacar{\'\i}as and
                 M. Castro",
  title =        "Vibrational spectra of nucleic acid bases and their
                 {Watson--Crick} pair complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "5",
  pages =        "511--530",
  day =          "15",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990415)20:5<511::AID-JCC4>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 1999",
}

@Article{Smondyrev:1999:UAF,
  author =       "Alexander M. Smondyrev and Max L. Berkowitz",
  title =        "United atom force field for phospholipid membranes:
                 {Constant} pressure molecular dynamics simulation of
                 dipalmitoylphosphatidicholine\slash water system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "5",
  pages =        "531--545",
  day =          "15",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990415)20:5<531::AID-JCC5>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 1999",
}

@Article{Sun:1999:PMD,
  author =       "Ying-Chieh Sun and Shu-Fen Yang and I-Lung Hwang and
                 Tzu-Hsien Wu",
  title =        "A 500-ps molecular dynamics simulation trajectory of
                 cardiotoxin {II} from {Taiwan} cobra venom in solution:
                 {Correlation} with {NMR and X}-ray crystallography
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "5",
  pages =        "546--562",
  day =          "15",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990415)20:5<546::AID-JCC6>3.0.CO;2-L",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 1999",
}

@Article{Ahlswede:1999:CMSa,
  author =       "Bernd Ahlswede and Karl Jug",
  title =        "Consistent modifications of {SINDO1}: {I}.
                 {Approximations} and parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "563--571",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<563::AID-JCC1>3.0.CO;2-2",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Ahlswede:1999:CMSb,
  author =       "Bernd Ahlswede and Karl Jug",
  title =        "Consistent modifications of {SINDO1}: {II}.
                 {Applications} to first- and second-row elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "572--578",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<572::AID-JCC2>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Williams:1999:SCM,
  author =       "Donald E. Williams and Aron Abraha",
  title =        "Site charge models for molecular electrostatic
                 potentials of cycloalkanes and tetrahedrane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "579--585",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<579::AID-JCC3>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Weiser:1999:FAA,
  author =       "J{\"o}rg Weiser and Peter S. Shenkin and W. Clark
                 Still",
  title =        "Fast, approximate algorithm for detection of
                 solvent-inaccessible atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "586--596",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<586::AID-JCC4>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Li:1999:ETB,
  author =       "Xiang-Yuan Li and Fu-Cheng He",
  title =        "Electron transfer between biphenyl and biphenyl anion
                 radicals: {Reorganization} energies and electron
                 transfer matrix elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "597--603",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Cesco:1999:IAB,
  author =       "J. C. Cesco and C. C. Denner and G. O. Giubergia and
                 A. E. Rosso and J. E. P{\'e}rez and F. S. Ortiz and O.
                 E. Taurian and R. H. Contreras",
  title =        "Implementation of atomic basis set composed of 1s
                 {Gaussian} and 1s {Slater}-type orbitals to carry out
                 quantum mechanics molecular calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "604--609",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<604::AID-JCC6>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Brotherus:1999:IPR,
  author =       "Robert Brotherus",
  title =        "{Infia} --- program for rotational analysis of linear
                 molecule spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "610--622",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<610::AID-JCC7>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Ning:1999:MDS,
  author =       "Xi-Jing Ning and Qi-Zong Qin",
  title =        "Molecular dynamics simulation of {O$_3$} photolysis by
                 ultraviolet light in solid argon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "623--628",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<623::AID-JCC8>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Bliznyuk:1999:FGS,
  author =       "Andrey A. Bliznyuk and Alistair P. Rendell",
  title =        "Faster gradients for semiempirical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "629--635",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<629::AID-JCC9>3.0.CO;2-Z",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Klepeis:1999:CSG,
  author =       "J. L. Klepeis and C. A. Floudas",
  title =        "Comparative study of global minimum energy
                 conformations of hydrated peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "6",
  pages =        "636--654",
  day =          "30",
  month =        apr,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<636::AID-JCC10>3.0.CO;2-D",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 1999",
}

@Article{Hu:1999:RGF,
  author =       "A. Hu and P. Otto and J. Ladik",
  title =        "Relativistic {Gaussian} functions for atoms by fitting
                 numerical results with adaptive nonlinear least-square
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "655--664",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<655::AID-JCC1>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Colominas:1999:MCM,
  author =       "Carles Colominas and F. Javier Luque and Modesto
                 Orozco",
  title =        "{Monte Carlo--MST}: New strategy for representation of
                 solvent configurational space in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "665--678",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<665::AID-JCC2>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Reis:1999:NOP,
  author =       "H. Reis and M. G. Papadopoulos",
  title =        "Nonlinear optical properties of the rhombic
                 {B$_4$}-cluster",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "679--687",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<679::AID-JCC3>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Weiser:1999:OGS,
  author =       "J{\"o}rg Weiser and Peter S. Shenkin and W. Clark
                 Still",
  title =        "Optimization of {Gaussian} surface calculations and
                 extension to solvent-accessible surface areas",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "688--703",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<688::AID-JCC4>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Winn:1999:TIF,
  author =       "Peter J. Winn and Gy{\"o}rgy G. Ferenczy and
                 Christopher A. Reynolds",
  title =        "Towards improved force fields: {III}. {Polarization}
                 through modified atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "704--712",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<704::AID-JCC5>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Kikuchi:1999:SPF,
  author =       "Takeshi Kikuchi",
  title =        "Study of protein fluctuation with an effective
                 {inter-C$^\alpha$} atomic potential derived from
                 average distances between amino acids in proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "713--719",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<713::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Halgren:1999:MVM,
  author =       "Thomas A. Halgren",
  title =        "{MMFF VI}. {MMFF94s} option for energy minimization
                 studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "720--729",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Halgren:1999:MVC,
  author =       "Thomas A. Halgren",
  title =        "{MMFF VII}. {Characterization} of {MMFF94}, {MMFF94s},
                 and other widely available force fields for
                 conformational energies and for
                 intermolecular-interaction energies and geometries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "7",
  pages =        "730--748",
  month =        may,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199905)20:7<730::AID-JCC8>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 1999",
}

@Article{Chen:1999:GLR,
  author =       "Xin Chen and Alexander Tropsha",
  title =        "Generalized linear response method: {Application} to
                 hydration free energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "749--759",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<749::AID-JCC1>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Ponec:1999:EPC,
  author =       "Robert Ponec and Anthony J. Duben",
  title =        "Electron pairing and chemical bonds: {Bonding} in
                 hypervalent molecules from analysis of {Fermi} holes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "760--771",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<760::AID-JCC2>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Salomon:1999:CSM,
  author =       "Yair Salomon and David Avnir",
  title =        "Continuous symmetry measures: {Finding} the closest
                 {C$_2$}-symmetric object or closest
                 reflection-symmetric object using unit quaternions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "772--780",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<772::AID-JCC3>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Comba:1999:CCS,
  author =       "Peter Comba and Norbert Okon and Rainer Remenyi",
  title =        "Computation of cavity shapes, sizes, and
                 plasticities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "781--785",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<781::AID-JCC4>3.0.CO;2-T",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Feenstra:1999:IEL,
  author =       "K. Anton Feenstra and Berk Hess and Herman J. C.
                 Berendsen",
  title =        "Improving efficiency of large time-scale molecular
                 dynamics simulations of hydrogen-rich systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "786--798",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<786::AID-JCC5>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{vanEijck:1999:UPP,
  author =       "Bouke P. van Eijck and Jan Kroon",
  title =        "{U} pack program package for crystal structure
                 prediction: {Force} fields and crystal structure
                 generation for small carbohydrate molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "799--812",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<799::AID-JCC6>3.0.CO;2-Z",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Harris:1999:PAK,
  author =       "Brett A. Harris and Stephen C. Harvey",
  title =        "Program for analyzing knots represented by polygonal
                 paths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "813--818",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<813::AID-JCC7>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Wedemeyer:1999:EAL,
  author =       "William J. Wedemeyer and Harold A. Scheraga",
  title =        "Exact analytical loop closure in proteins using
                 polynomial equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "819--844",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<819::AID-JCC8>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Garcia-Cruz:1999:ISI,
  author =       "Isidoro Garc{\'\i}a-Cruz and M. E. Ruiz-Santoyo and J.
                 Ra{\'u}l Alvarez-Idaboy and Annik Vivier-Bunge",
  title =        "Ab-initio study of initial atmospheric oxidation
                 reactions of {C$_3$ and C$_4$} alkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "845--856",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<845::AID-JCC9>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Lukes:1999:PFD,
  author =       "Vladim{\'\i}r Luke{\v{s}} and Viliam Laurinc and
                 Stanislav Biskupi{\v{c}}",
  title =        "Perturbative formulation of dispersion contributions
                 to interaction energy of {van der Waals} systems of
                 ``closed-shell--open-shell'' type",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "857--866",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<857::AID-JCC10>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Reijmers:1999:QCG,
  author =       "T. H. Reijmers and R. Wehrens and L. M. C. Buydens",
  title =        "Quality criteria of genetic algorithms for
                 construction of phylogenetic trees",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "867--876",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<867::AID-JCC11>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Sen:1999:SPA,
  author =       "Srikanta Sen and Lennart Nilsson",
  title =        "Some practical aspects of free energy calculations
                 from molecular dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "877--885",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<877::AID-JCC12>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Lensink:1999:SSR,
  author =       "Marc F. Lensink and Janez Mavri and Herman J. C.
                 Berendsen",
  title =        "Simulation of slow reaction with quantum character:
                 {Neutral} hydrolysis of carboxylic ester",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "8",
  pages =        "886--895",
  month =        jun,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<886::AID-JCC13>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 1999",
}

@Article{Fourre:1999:ELF,
  author =       "Isabelle Fourr{\'e} and Bernard Silvi and Patrick
                 Chaquin and Alain Sevin",
  title =        "Electron localization function comparative study of
                 ground state, triplet state, radical anion, and cation
                 in model carbonyl and imine compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "897--910",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<897::AID-JCC1>3.0.CO;2-4",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Amat:1999:FED,
  author =       "Llu{\'\i}s Amat and Ramon Carb{\'o}-Dorca",
  title =        "Fitted electronic density functions from {H} to {Rn}
                 for use in quantum similarity measures: cis
                 {-diamminedichloroplatinum(II)} complex as an
                 application example",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "911--920",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Adamson:1999:ECS,
  author =       "Ross D. Adamson and Jeremy P. Dombroski and Peter M.
                 W. Gill",
  title =        "Efficient calculation of short-range {Coulomb}
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "921--927",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<921::AID-JCC3>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Kovalenko:1999:STD,
  author =       "Andriy Kovalenko and Seiichiro Ten-no and Fumio
                 Hirata",
  title =        "Solution of three-dimensional reference interaction
                 site model and hypernetted chain equations for simple
                 point charge water by modified method of direct
                 inversion in iterative subspace",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "928--936",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<928::AID-JCC4>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Hernandez:1999:PGS,
  author =       "Bego{\~n}a Hern{\'a}ndez and F. Javier Luque and
                 Modesto Orozco",
  title =        "Parametrization of the {GMIPp} for the study of
                 stacking interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "937--946",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<937::AID-JCC5>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "Generalized Molecular Interaction Potential with
                 polarization (GMIPp)",
  onlinedate =   "21 May 1999",
}

@Article{Parker:1999:RBP,
  author =       "J. M. R. Parker",
  title =        "The relationship between peptide plane rotation
                 {(PPR)} and similar conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "947--955",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<947::AID-JCC6>3.0.CO;2-S",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Nov 2000",
}

@Article{Potter:1999:MDC,
  author =       "Michael J. Potter and Paul D. Kirchhoff and Heather A.
                 Carlson and J. Andrew McCammon",
  title =        "Molecular dynamics of cryptophane and its complexes
                 with tetramethylammonium and neopentane using a
                 continuum solvent model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "956--970",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<956::AID-JCC7>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Pascutti:1999:PEP,
  author =       "Pedro G. Pascutti and Kleber C. Mundim and Amando S.
                 Ito and Paulo M. Bisch",
  title =        "Polarization effects on peptide conformations at
                 water--membrane interface by molecular dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "971--982",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<971::AID-JCC8>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Bliznyuk:1999:SML,
  author =       "Andrey A. Bliznyuk and Jill E. Gready",
  title =        "Simple method for locating possible ligand binding
                 sites on protein surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "9",
  pages =        "983--988",
  day =          "15",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990715)20:9<983::AID-JCC9>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 1999",
}

@Article{Bu:1999:ETR,
  author =       "Yuxiang Bu and Haitao Sun and Hongbo Niu",
  title =        "Electron transfer reactivity of {O$_2$ +O} system in
                 low-spin coupling: {Ab Initio} study at electron
                 correlation level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "989--998",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<989::AID-JCC1>3.0.CO;2-E",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Cullen:1999:GCS,
  author =       "John Cullen",
  title =        "Is {GVB--CI} superior to {CASSCF?}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "999--1008",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<999::AID-JCC2>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Faller:1999:APF,
  author =       "Roland Faller and Heiko Schmitz and Oliver Biermann
                 and Florian M{\"u}ller-Plathe",
  title =        "Automatic parameterization of force fields for liquids
                 by simplex optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1009--1017",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1009::AID-JCC3>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Reddy:1999:CRS,
  author =       "M. Rami Reddy and Mark D. Erion",
  title =        "Calculation of relative solvation free energy
                 differences by thermodynamic perturbation method:
                 {Dependence} of free energy results on simulation
                 length",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1018--1027",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1018::AID-JCC4>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Cummins:1999:CSQ,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Coupled semiempirical quantum mechanics and molecular
                 mechanics {(QM\slash MM)} calculations on the aqueous
                 solvation free energies of ionized molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1028--1038",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1028::AID-JCC5>3.0.CO;2-7",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Aplincourt:1999:SIS,
  author =       "P. Aplincourt and M. F. Ruiz-L{\'o}pez and X. Assfeld
                 and F. Bohr",
  title =        "Structure of isolated and solvated peroxyl radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1039--1048",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1039::AID-JCC6>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Apostol:1999:IMP,
  author =       "Izydor Apostol and Wojciech Szpankowski",
  title =        "Indexing and mapping of proteins using a modified
                 nonlinear {Sammon} projection",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1049--1059",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1049::AID-JCC7>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Acioli:1999:ICT,
  author =       "Paulo Hora Acioli and Geraldo {Magela e Silva}",
  title =        "Investigating charge transport in molecular switches
                 with neural networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1060--1066",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1060::AID-JCC8>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Lee:1999:NPA,
  author =       "Sang-Ho Lee and Kim Palmo and Samuel Krimm",
  title =        "New out-of-plane angle and bond angle internal
                 coordinates and related potential energy functions for
                 molecular mechanics and dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1067--1084",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1067::AID-JCC9>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Torre:1999:NNB,
  author =       "A. Torre and L. Lain and R. Bochicchio and R. Ponec",
  title =        "Nature of nonclassical bonds in {Closo-Boranes}:
                 {Nonlinear} population analysis approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "10",
  pages =        "1085--1090",
  day =          "30",
  month =        jul,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 1999",
}

@Article{Spassov:1999:MSL,
  author =       "Velin Z. Spassov and Donald Bashford",
  title =        "Multiple-site ligand binding to flexible
                 macromolecules: {Separation} of global and local
                 conformational change and an iterative mobile
                 clustering approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1091--1111",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1091::AID-JCC1>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Anglada:1999:PATa,
  author =       "Josep Maria Anglada and Emili Besal{\'u} and Josep
                 Maria Bofill and Ramon Crehuet",
  title =        "Prediction of approximate transition states by
                 {Bell--Evans--Polanyi} principle: {I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1112--1129",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Anglada:1999:PATb,
  author =       "Josep Maria Anglada and Emili Besal{\'u} and Josep
                 Maria Bofill and Ramon Crehuet",
  title =        "Prediction of approximate transition states by
                 {Bell--Evans--Polanyi} principle: {II}. {Gas} phase
                 unimolecular decomposition of methyldioxirane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1130--1137",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1130::AID-JCC3>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Masamura:1999:IMO,
  author =       "Masao Masamura and Shigeru Ikuta",
  title =        "Ab initio molecular orbital study on structures and
                 energetics of {CH$_3$O$^-$(H$_2$O)$_n$} and
                 {CH$_3$S$^-$(H$_2$O)$_n$} in gas phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1138--1144",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1138::AID-JCC4>3.0.CO;2-D",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Hernandez:1999:ICG,
  author =       "Norge Cruz Hern{\'a}ndez and Javier Fdez. Sanz",
  title =        "Ab initio compact group model potentials for
                 describing environment effects in cluster
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1145--1152",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1145::AID-JCC5>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Chiu:1999:ACM,
  author =       "S. W. Chiu and M. M. Clark and Eric Jakobsson and
                 Shankar Subramaniam and H. Larry Scott",
  title =        "Application of combined {Monte Carlo} and molecular
                 dynamics method to simulation of dipalmitoyl
                 phosphatidylcholine lipid bilayer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1153--1164",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1153::AID-JCC6>3.0.CO;2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Mitchell:1999:BPMa,
  author =       "John B. O. Mitchell and Roman A. Laskowski and
                 Alexander Alex and Janet M. Thornton",
  title =        "{{\sc Bleep}} --- potential of mean force describing
                 protein--ligand interactions: {I}. {Generating}
                 potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1165--1176",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "BLEEP (biomolecular ligand energy evaluation
                 protocol)",
  onlinedate =   "2 Jul 1999",
}

@Article{Mitchell:1999:BPMb,
  author =       "John B. O. Mitchell and Roman A. Laskowski and
                 Alexander Alex and Mark J. Forster and Janet M.
                 Thornton",
  title =        "{{\sc Bleep}} --- potential of mean force describing
                 protein--ligand interactions: {II}. {Calculation} of
                 binding energies and comparison with experimental
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1177--1185",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1177::AID-JCC8>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "BLEEP (biomolecular ligand energy evaluation
                 protocol)",
  onlinedate =   "2 Jul 1999",
}

@Article{Rega:1999:IPP,
  author =       "Nadia Rega and Maurizio Cossi and Vincenzo Barone",
  title =        "Improving performance of polarizable continuum model
                 for study of large molecules in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "11",
  pages =        "1186--1198",
  month =        aug,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199908)20:11<1186::AID-JCC9>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 1999",
}

@Article{Kutzelnigg:1999:RCM,
  author =       "Werner Kutzelnigg",
  title =        "Relativistic corrections to magnetic properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1199--1219",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1199::AID-JCC2>3.0.CO;2-8",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Patchkovskii:1999:NCS,
  author =       "S. Patchkovskii and W. Thiel",
  title =        "{NMR} chemical shifts in {MNDO} approximation:
                 {Parameters} and results for {H}, {C}, {N}, and {O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1220--1245",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1220::AID-JCC3>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Ebert:1999:FRD,
  author =       "H. Ebert and M. Battocletti and M. Deng and H. Freyer
                 and J. Voitl{\"a}nder",
  title =        "Fully relativistic description of static magnetic
                 hyperfine interaction in magnetic and nonmagnetic
                 solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1246--1253",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1246::AID-JCC4>3.0.CO;2-D",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Buhl:1999:TSV,
  author =       "Michael B{\"u}hl",
  title =        "Theoretical study of a vanadate peptide complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1254--1261",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Visscher:1999:FFC,
  author =       "Lucas Visscher and Thomas Enevoldsen and Trond Saue
                 and Hans J{\o}rgen Aagard Jensen and Jens Oddershede",
  title =        "Full four-component relativistic calculations of {NMR}
                 shielding and indirect spin--spin coupling tensors in
                 hydrogen halides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1262--1273",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Karna:1999:ICH,
  author =       "Shashi P. Karna",
  title =        "Ab initio coupled {Hartree--Fock} study of the
                 {Bloembergen} effect on paramagnetic systems: {SiH$_3$}
                 radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1274--1280",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1274::AID-JCC7>3.0.CO;2-7",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Mikkelsen:1999:SEN,
  author =       "Kurt V. Mikkelsen and Kenneth Ruud and Trygve
                 Helgaker",
  title =        "Solvent effects on the {NMR} parameters of {H$_2$S and
                 HCN}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1281--1291",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1281::AID-JCC8>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Omalley:1999:HDF,
  author =       "Patrick J. O'malley",
  title =        "Hybrid density functional studies of a
                 bacteriopheophytin a model and its anion radical form:
                 {Geometry}, spin densities, and hyperfine couplings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1292--1298",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1292::AID-JCC9>3.0.CO;2-5",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Wiberg:1999:CDF,
  author =       "Kenneth B. Wiberg",
  title =        "Comparison of density functional theory models'
                 ability to reproduce experimental {$^{13}$C-NMR}
                 shielding values",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1299--1303",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1299::AID-JCC10>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Kaupp:1999:RTN,
  author =       "Martin Kaupp and Olga L. Malkina and Vladimir G.
                 Malkin",
  title =        "The role of $\pi$-type nonbonding orbitals for
                 spin--orbit induced {NMR} chemical shifts: {DFT} study
                 of {$^{13}$C} and {$^{19}$F} shifts in the series
                 {CF$_3$IF$_n$} ($n = 0$, $2$, $4$, $6$)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1304--1313",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1304::AID-JCC11>3.0.CO;2-6",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Vaara:1999:CRC,
  author =       "Juha Vaara and Kenneth Ruud and Olav Vahtras",
  title =        "Correlated response calculations of the spin--orbit
                 interaction contribution to nuclear spin--spin
                 couplings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "1314--1327",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1314::AID-JCC12>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Kaupp:1999:F,
  author =       "Martin Kaupp and Vladimir G. Malkin",
  title =        "Foreword",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "12",
  pages =        "v--vii",
  month =        sep,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<V::AID-JCC1>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 1999",
}

@Article{Jin:1999:TVG,
  author =       "A. Y. Jin and F. Y. Leung and D. F. Weaver",
  title =        "Three variations of genetic algorithm for searching
                 biomolecular conformation space: {Comparison} of {GAP}
                 1.0, 2.0, and 3.0",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1329--1342",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1329::AID-JCC1>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Gilardoni:1999:CGE,
  author =       "F. Gilardoni and J. Weber and A. Hauser and C. Daul",
  title =        "A comparison of ground- and excited-state properties
                 of {[Ru(bz)$_2$]$^{2+}$ and
                 bis($\eta^6$-benzene)ruthenium(II)}
                 $p$-toluenesulfonate using the density functional
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1343--1353",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1343::AID-JCC2>3.0.CO;2-U",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Klepeis:1999:PPS,
  author =       "J. L. Klepeis and C. A. Floudas and D. Morikis and J.
                 D. Lambris",
  title =        "Predicting peptide structures using {NMR} data and
                 deterministic global optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1354--1370",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1354::AID-JCC3>3.0.CO;2-N",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Lewin:1999:CMC,
  author =       "Anita H. Lewin and Jennifer B. Sorensen and John A.
                 Dustman and J. Phillip Bowen",
  title =        "Computational methods for conformational analysis of
                 unsymmetrical 1,3-diamines: 3-aminotropanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1371--1378",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1371::AID-JCC4>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Tiraboschi:1999:JQC,
  author =       "Gilles Tiraboschi and Bernard-Pierre Roques and Nohad
                 Gresh",
  title =        "Joint quantum chemical and polarizable molecular
                 mechanics investigation of formate complexes with
                 penta- and hexahydrated {Zn$^{2+}$}: {Comparison}
                 between energetics of model bidentate, monodentate, and
                 through-water {Zn$^{2+}$} binding modes and evaluation
                 of nonadditivity effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1379--1390",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Ruiz:1999:BSA,
  author =       "Eliseo Ruiz and Joan Cano and Santiago Alvarez and
                 Pere Alemany",
  title =        "Broken symmetry approach to calculation of exchange
                 coupling constants for homobinuclear and
                 heterobinuclear transition metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1391--1400",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1391::AID-JCC6>3.0.CO;2-J",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Pitarch:1999:MLI,
  author =       "Jes{\'u}s Pitarch and Juan-Luis Pascual-Ahuir and
                 Estanislao Silla and I{\~n}aki Tu{\~n}{\'o}n and Manuel
                 F. Ruiz-L{\'o}pez",
  title =        "Modeling $\beta$-lactam interactions in aqueous
                 solution through combined quantum mechanics--molecular
                 mechanics methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1401--1411",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1401::AID-JCC7>3.0.CO;2-M",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Ferrer:1999:TCC,
  author =       "Santiago Melchor Ferrer and Jose Molina Molina",
  title =        "Theoretical calculations on {C$_{30}$H$_{12}$}
                 bowl-shaped hydrocarbons: {NMR} shielding constants,
                 stability, and aromaticity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1412--1421",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1412::AID-JCC8>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Fores:1999:CCS,
  author =       "Marta For{\'e}s and Ludwik Adamowicz",
  title =        "A {CASSCF-CASPT2} study of the excited-state
                 intramolecular proton transfer reaction in
                 1-amino-3-propenal using different active spaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1422--1431",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1422::AID-JCC9>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Lopez:1999:ISR,
  author =       "R. L{\'o}pez and E. {Del R{\'\i}o} and M. I.
                 Men{\'e}ndez and T. L. Sordo",
  title =        "Ab initio study of the reaction of {CHO$^+$} with
                 {H$_2$O and NH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1432--1443",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1432::AID-JCC10>3.0.CO;2-O",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Grana:1999:ABP,
  author =       "Ana M. Gra{\~n}a and Ricardo A. Mosquera",
  title =        "Atomic and bond properties in functionalized esters
                 and amides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "13",
  pages =        "1444--1454",
  month =        oct,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199910)20:13<1444::AID-JCC11>3.0.CO;2-G",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 1999",
}

@Article{Huber:1999:PST,
  author =       "Thomas Huber and Andrew E. Torda",
  title =        "Protein sequence threading, the alignment problem, and
                 a two-step strategy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1455--1467",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1455::AID-JCC1>3.0.CO;2-D",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Philipp:1999:MIQ,
  author =       "Dean M. Philipp and Richard A. Friesner",
  title =        "Mixed ab initio {QM\slash MM} modeling using frozen
                 orbitals and tests with alanine dipeptide and
                 tetrapeptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1468--1494",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1468::AID-JCC2>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Bush:1999:CBC,
  author =       "Bruce L. Bush and Christopher I. Bayly and Thomas A.
                 Halgren",
  title =        "Consensus bond-charge increments fitted to
                 electrostatic potential or field of many compounds:
                 {Application} to {MMFF94} training set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1495--1516",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1495::AID-JCC3>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Llusar:1999:TAE,
  author =       "Rosa Llusar and Armando Beltr{\'a}n and Juan
                 Andr{\'e}s and St{\'e}phane Noury and Bernard Silvi",
  title =        "Topological analysis of electron density in depleted
                 homopolar chemical bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1517--1526",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1517::AID-JCC4>3.0.CO;2-#",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Foreman:1999:CSS,
  author =       "K. W. Foreman and A. T. Phillips and J. B. Rosen and
                 K. A. Dill",
  title =        "Comparing search strategies for finding global optima
                 on energy landscapes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1527--1532",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1527::AID-JCC5>3.0.CO;2-W",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Scarsi:1999:CVC,
  author =       "Marco Scarsi and Amedeo Caflisch",
  title =        "Comment on the validation of continuum electrostatics
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1533--1536",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1533::AID-JCC6>3.0.CO;2-3",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Kennedy:1999:USH,
  author =       "H. L. Kennedy and Y. Zhao",
  title =        "Use of {STOs} in {Hartree--Fock} calculations: {Error}
                 analysis and variance-minimized pseudospectral method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1537--1548",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1537::AID-JCC7>3.0.CO;2-P",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Bartol:1999:CST,
  author =       "Jessica Bartol and Peter Comba and Michael Melter and
                 Marc Zimmer",
  title =        "Conformational searching of transition metal
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1549--1558",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1549::AID-JCC8>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Stampfuss:1999:PIC,
  author =       "P. Stampfuss and W. Wenzel and H. Keiter",
  title =        "The parallel implementation of configuration-selecting
                 multireference configuration interaction method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1559--1570",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1559::AID-JCC9>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Genest:1999:CMA,
  author =       "D. Genest",
  title =        "Correlated motions analysis from molecular dynamics
                 trajectories: {Statistical} accuracy on the
                 determination of canonical correlation coefficients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1571--1576",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1571::AID-JCC10>3.0.CO;2-R",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Crippen:1999:VQV,
  author =       "Gordon M. Crippen",
  title =        "{VRI}: {3D QSAR} at variable resolution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1577--1585",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1577::AID-JCC11>3.0.CO;2-I",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Boggs:1999:GPM,
  author =       "James E. Boggs",
  title =        "Guidelines for presentation of methodological choices
                 in the publication of computational results: {Ab}
                 initio electronic structure calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1587--1590",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1587::AID-JCC12>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Raber:1999:GPR,
  author =       "Douglas J. Raber and Wayne C. Guida",
  title =        "Guidelines for publication of research results from
                 force-field calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "14",
  pages =        "1591--1592",
  day =          "15",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1591::AID-JCC13>3.0.CO;2-C",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Oct 1999",
}

@Article{Lii:1999:ISP,
  author =       "Jenn-Huei Lii and Buyong Ma and Norman L. Allinger",
  title =        "Importance of selecting proper basis set in quantum
                 mechanical studies of potential energy surfaces of
                 carbohydrates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1593--1603",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1593::AID-JCC1>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Schafer:1999:ERF,
  author =       "Heiko Sch{\"a}fer and Wilfred F. {Van Gunsteren} and
                 Alan E. Mark",
  title =        "Estimating relative free energies from a single
                 ensemble: {Hydration} free energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1604--1617",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1604::AID-JCC2>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Harrison:1999:IQM,
  author =       "Robert W. Harrison",
  title =        "Integrating quantum and molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1618--1633",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1618::AID-JCC3>3.0.CO;2-V",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Godden:1999:SAC,
  author =       "Jeffrey W. Godden and Florence L. Stahura and
                 J{\"u}rgen Bajorath",
  title =        "Statistical analysis of computational docking of large
                 compound data bases to distinct protein binding sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1634--1643",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1634::AID-JCC4>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Crouzy:1999:ECT,
  author =       "Serge Crouzy and Jer{\^o}me Baudry and Jeremy C. Smith
                 and Beno{\^\i}t Roux",
  title =        "Efficient calculation of two-dimensional adiabatic and
                 free energy maps: {Application} to the isomerization of
                 the {C13 C14 and C15 N16} bonds in the retinal of
                 bacteriorhodopsin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1644--1658",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1644::AID-JCC5>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Baysal:1999:ESA,
  author =       "Canan Baysal and Hagai Meirovitch",
  title =        "Efficiency of simulated annealing for peptides with
                 increasing geometrical restrictions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1659--1670",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1659::AID-JCC6>3.0.CO;2-F",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Kolossvary:1999:LMC,
  author =       "Istv{\'a}n Kolossv{\'a}ry and Wayne C. Guida",
  title =        "Low-mode conformational search elucidated:
                 {Application} to {C$_{39}$H$_{80}$} and flexible
                 docking of 9-deazaguanine inhibitors into {PNP}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "15",
  pages =        "1671--1684",
  day =          "30",
  month =        nov,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1671::AID-JCC7>3.0.CO;2-Y",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 1999",
}

@Article{Masgrau:1999:ECF,
  author =       "Laura Masgrau and {\`A}ngels Gonz{\'a}lez-Lafont and
                 Jos{\'e} M. Lluch",
  title =        "Effect of a complex formation on the calculated
                 low-pressure rate constant of a bimolecular gas-phase
                 reaction governed by tunneling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1685--1692",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1685::AID-JCC1>3.0.CO;2-9",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Pomelli:1999:EGM,
  author =       "Christian Silvio Pomelli and Jacopo Tomasi and
                 Maurizio Cossi and Vincenzo Barone",
  title =        "Effective generation of molecular cavities in
                 polarizable continuum model by {DefPol} procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1693--1701",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1693::AID-JCC2>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Hwang:1999:CAT,
  author =       "Ming-Jing Hwang and Pei-Ying Chu and Jye-Chan Chen and
                 Ito Chao",
  title =        "Conformational analysis of three pyrophosphate model
                 species: {Diphosphate}, methyl diphosphate, and
                 triphosphate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1702--1715",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1702::AID-JCC3>3.0.CO;2-H",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Valle:1999:MAC,
  author =       "R. G. Della Valle and L. Halonen and E. Venuti",
  title =        "Molecular anharmonicity: a computer-aided treatment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1716--1730",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1716::AID-JCC4>3.0.CO;2-1",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Beck:1999:MHO,
  author =       "Thomas L. Beck",
  title =        "Multigrid high-order mesh refinement techniques for
                 composite grid electrostatics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1731--1739",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1731::AID-JCC5>3.0.CO;2-B",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Diller:1999:CES,
  author =       "David J. Diller and Christophe L. M. J. Verlinde",
  title =        "A critical evaluation of several global optimization
                 algorithms for the purpose of molecular docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1740--1751",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1740::AID-JCC6>3.0.CO;2-A",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Hartke:1999:GCG,
  author =       "Bernd Hartke",
  title =        "Global cluster geometry optimization by a phenotype
                 algorithm with {Niches}: {Location} of elusive minima,
                 and low-order scaling with cluster size",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1752--1759",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1752::AID-JCC7>3.0.CO;2-0",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Huisinga:1999:SDC,
  author =       "Wilhelm Huisinga and Christoph Best and Rainer
                 Roitzsch and Christof Sch{\"u}tte and Frank Cordes",
  title =        "From simulation data to conformational ensembles:
                 {Structure} and dynamics-based methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "20",
  number =       "16",
  pages =        "1760--1774",
  month =        dec,
  year =         "1999",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1760::AID-JCC8>3.0.CO;2-2",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 1999",
}

@Article{Forester:2000:ESR,
  author =       "Timothy R. Forester and William Smith",
  title =        "Erratum: {SHAKE}, rattle, and roll: {Efficient}
                 constraint algorithms for linked rigid bodies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "21",
  number =       "2",
  pages =        "157--157",
  day =          "30",
  month =        jan,
  year =         "2000",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<157::AID-JCC7>3.0.CO;2-2",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
  note =         "See \cite{Forester:1998:SRR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jan 2000",
}

@Article{Anonymous:2015:ECG,
  author =       "Anonymous",
  title =        "Erratum to {Csonka, G. I., Nguyen, N. A., \&
                 Kolossv{\'a}ry, I. (1997). Simple tests for density
                 functional methods. Journal of Computational Chemistry,
                 18 (12), 1534--1545. (DOI:
                 \url{10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K})}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2270--2270",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO%3B2-K",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Csonka:1997:STD}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2015",
}

%%% ====================================================================
%%% Cross-referenced entries and reviewed books must come last.  They
%%% are sorted by citation label.

@Book{Casti:1989:ARM,
  author =       "John L. Casti",
  title =        "Alternate Realities: Mathematical Models of Nature and
                 Man",
  publisher =    pub-WILEY,
  address =      pub-WILEY:adr,
  pages =        "xvii + 493",
  year =         "1989",
  ISBN =         "0-471-61842-X",
  ISBN-13 =      "978-0-471-61842-3",
  LCCN =         "QA401 .C358 1988",
  bibdate =      "Fri Nov 30 07:19:03 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 library.ox.ac.uk:210/ADVANCE",
  acknowledgement = ack-nhfb,
  subject =      "Mathematical modeling; System analysis",
}

@Book{Crippen:1988:DGM,
  author =       "G. M. Crippen and T. F. (Timothy F.) Havel",
  title =        "Distance Geometry and Molecular Conformation",
  volume =       "15",
  publisher =    "Research Studies Press",
  address =      "Taunton, Somerset, England",
  pages =        "x + 541",
  year =         "1988",
  ISBN =         "0-471-92061-4 (Wiley), 0-86380-073-4",
  ISBN-13 =      "978-0-471-92061-8 (Wiley), 978-0-86380-073-3",
  LCCN =         "QD481 .C76 1988",
  bibdate =      "Fri Nov 30 07:18:15 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  series =       "Chemometrics series",
  acknowledgement = ack-nhfb,
  subject =      "Stereochemistry; Distance geometry; Conformational
                 analysis",
}

@Book{Liljefors:1998:RMD,
  editor =       "Tommy Liljefors and Flemming Steen J{\o}rgensen and
                 Povl Krogsgaard-Larsen",
  title =        "Rational Molecular Design in Drug research",
  volume =       "42",
  publisher =    "Munksgaard",
  address =      "K{\o}benhavn, Danmark",
  pages =        "399",
  year =         "1998",
  ISBN =         "87-16-12049-3",
  ISBN-13 =      "978-87-16-12049-6",
  LCCN =         "????",
  bibdate =      "Sat Dec 1 08:53:50 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.kb.dk:2100/KGL01",
  series =       "Alfred Benzon Symposium",
  acknowledgement = ack-nhfb,
  subject =      "receptors; structure-activity relationship; drug
                 design",
}

@Book{Merrifield:1989:TMC,
  author =       "Richard E. Merrifield and Howard Simmons",
  title =        "Topological Methods in Chemistry",
  publisher =    pub-WILEY,
  address =      pub-WILEY:adr,
  pages =        "ix + 233",
  year =         "1989",
  ISBN =         "0-471-83817-9",
  ISBN-13 =      "978-0-471-83817-3",
  LCCN =         "QD39.3.M3 M46 1989",
  bibdate =      "Fri Nov 30 07:20:08 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 library.ox.ac.uk:210/ADVANCE",
  acknowledgement = ack-nhfb,
  subject =      "Chemistry; Mathematics; Topology",
}

@Book{Rogers:1990:CCU,
  author =       "Donald W. Rogers",
  title =        "Computational chemistry using the {PC}",
  publisher =    "VCH",
  address =      "New York, NY, USA",
  pages =        "viii + 224",
  year =         "1990",
  ISBN =         "0-89573-770-1",
  ISBN-13 =      "978-0-89573-770-0",
  LCCN =         "QD39.3.E46 R64 1990",
  bibdate =      "Fri Nov 30 07:21:38 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  acknowledgement = ack-nhfb,
  remark =       "System requirements for computer disk: 8086-based
                 computer; 640K; math coprocessor.",
  subject =      "Chemistry; Data processing; Mathematics",
}

@Book{Rogers:1994:CCU,
  author =       "Donald W. Rogers",
  title =        "Computational chemistry using the {PC}",
  publisher =    "VCH",
  address =      "New York, NY, USA",
  edition =      "Second",
  pages =        "xiv + 247",
  year =         "1994",
  ISBN =         "1-56081-672-4",
  ISBN-13 =      "978-1-56081-672-0",
  LCCN =         "QD39.3.E46 R64 1994",
  bibdate =      "Fri Nov 30 07:21:38 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  acknowledgement = ack-nhfb,
  subject =      "Chemistry; Data processing; Mathematics",
}

@Book{Rogers:2003:CCU,
  author =       "Donald Rogers",
  title =        "Computational chemistry using the {PC}",
  publisher =    pub-WI,
  address =      pub-WI:adr,
  edition =      "Third",
  pages =        "xx + 349",
  year =         "2003",
  ISBN =         "0-471-42800-0 (paperback)",
  ISBN-13 =      "978-0-471-42800-8 (paperback)",
  LCCN =         "QD39.3.E46 R64 2003",
  bibdate =      "Fri Nov 30 07:21:38 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  URL =          "http://www.loc.gov/catdir/bios/wiley045/2003011758.html;
                 http://www.loc.gov/catdir/description/wiley038/2003011758.html;
                 http://www.loc.gov/catdir/toc/wiley031/2003011758.html",
  acknowledgement = ack-nhfb,
  subject =      "Chemistry; Data processing; Mathematics",
}

@Book{Trinajstic:1991:CCG,
  editor =       "Nenad Trinajsti{\'c} and S. Nikolic and J. V. Knop and
                 W. R. Muller",
  title =        "Computational Chemical Graph Theory: Characterization,
                 Enumeration, and Generation of Chemical Structures by
                 Computer Methods",
  publisher =    pub-ELLIS-HORWOOD,
  address =      pub-ELLIS-HORWOOD:adr,
  pages =        "278",
  year =         "1991",
  ISBN =         "0-13-151739-2",
  ISBN-13 =      "978-0-13-151739-4",
  LCCN =         "QD461 .C6314 1991",
  bibdate =      "Fri Nov 30 07:08:11 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  note =         "Translation editor John M. Mellor.",
  series =       "Ellis Horwood series in chemical computation,
                 statistics, and information",
  acknowledgement = ack-nhfb,
  subject =      "Molecular structure; Data processing; Graph theory",
}

@Book{Yarkony:1995:MES,
  editor =       "David Yarkony",
  title =        "Modern electronic structure theory",
  volume =       "2",
  publisher =    pub-WORLD-SCI,
  address =      pub-WORLD-SCI:adr,
  pages =        "xiii + 1462 + i + 30 (two volumes)",
  year =         "1995",
  ISBN =         "981-02-1318-2 (hardcover: set), 981-02-2108-8
                 (paperback: set), 981-02-1959-8 (hardcover: part 1),
                 981-02-2987-9 (paperback: part 1), 981-02-1960-1
                 (hardcover: part 2), 981-02-2988-7 (paperback: part
                 2)",
  ISBN-13 =      "978-981-02-1318-3 (hardcover: set), 978-981-02-2108-9
                 (paperback: set), 978-981-02-1959-8 (hardcover: part
                 1), 978-981-02-2987-0 (paperback: part 1),
                 978-981-02-1960-4 (hardcover: part 2),
                 978-981-02-2988-7 (paperback: part 2)",
  LCCN =         "QD461 .M5967 1995",
  bibdate =      "Fri Nov 30 09:04:05 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  series =       "Advanced series in physical chemistry",
  acknowledgement = ack-nhfb,
  subject =      "Atomic theory",
}

@Book{Zupan:1989:AC,
  author =       "Jure Zupan",
  title =        "Algorithms for Chemists",
  publisher =    pub-WILEY,
  address =      pub-WILEY:adr,
  pages =        "xv + 290",
  year =         "1989",
  ISBN =         "0-471-92173-4",
  ISBN-13 =      "978-0-471-92173-8",
  LCCN =         "QA76.6",
  bibdate =      "Fri Nov 30 07:21:06 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 library.ox.ac.uk:210/ADVANCE",
  acknowledgement = ack-nhfb,
  subject =      "Algorithms; Computer programming",
}

@Proceedings{Johnson:1990:CAM,
  editor =       "Mark A. Johnson and Gerald M. Maggiora",
  booktitle =    "{Concepts and applications of molecular similarity}",
  title =        "{Concepts and applications of molecular similarity}",
  publisher =    pub-WILEY,
  address =      pub-WILEY:adr,
  pages =        "xix + 393",
  year =         "1990",
  ISBN =         "0-471-62175-7",
  ISBN-13 =      "978-0-471-62175-1",
  LCCN =         "QD461 .C634 1990",
  bibdate =      "Fri Nov 30 07:24:43 MST 2012",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 z3950.loc.gov:7090/Voyager",
  URL =          "http://www.loc.gov/catdir/description/wiley032/89049633.html;
                 http://www.loc.gov/catdir/toc/onix02/89049633.html",
  acknowledgement = ack-nhfb,
  remark =       "This volume reflects discussions the editors had with
                 many of the authors at a minisymposium on
                 computer-based methods of molecular similarity held
                 during the Fall 1988 American Chemical Society Meeting
                 in Los Angeles.",
  subject =      "Molecular structure; Congresses; Similarity
                 (Physics)",
}

@Proceedings{Rouvray:1990:CCG,
  editor =       "Dennis H. Rouvray",
  booktitle =    "Computational Chemical Graph Theory",
  title =        "Computational Chemical Graph Theory",
  publisher =    "Nova Science Publishers",
  address =      "New York, NY, USA",
  pages =        "331",
  year =         "1990",
  ISBN =         "0-941743-84-5",
  ISBN-13 =      "978-0-941743-84-6",
  LCCN =         "????",
  bibdate =      "Fri Nov 30 07:15:38 MST 2012",
  bibsource =    "carmin.sudoc.abes.fr:210/ABES-Z39-PUBLIC;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "Expanded versions of papers delivered at a special
                 symposium held September 27, during the 1988 Fall
                 Meeting of the American Chemical Society in Los
                 Angeles.",
  acknowledgement = ack-nhfb,
}