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%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.02",
%%%     date            = "04 June 2020",
%%%     time            = "14:48:35 MDT",
%%%     filename        = "jcomputchem2020.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        = "11000 4792 18375 187092",
%%%     email           = "beebe at math.utah.edu, beebe at acm.org,
%%%                        beebe at computer.org (Internet)",
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%%%     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 2020--2029; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1980.bib, jcomputchem1990.bib,
%%%                        jcomputchem2000.bib, and jcomputchem2010.bib.
%%%
%%%                        The publisher has World Wide Web sites for
%%%                        the journal at
%%%
%%%                            http://www.interscience.wiley.com/jpages/0192-8651
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues
%%%
%%%                        with data for 1980--date.
%%%
%%%                        At version 1.02, the COMPLETE year coverage
%%%                        looked like this:
%%%
%%%                             2019 (   1)    2020 ( 193)
%%%
%%%                             Article:        194
%%%
%%%                             Total entries:  194
%%%
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%%%                        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.
%%%
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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-OXFORD              = "Oxford University Press"}
@String{pub-OXFORD:adr          = "Walton Street, Oxford OX2 6DP, UK"}

%%% ====================================================================
%%% Bibliography entries, sorted in publication order, with
%%% `bibsort -byvolume':
@Article{Mahajan:2019:MCG,
  author =       "Subhamoy Mahajan and Tian Tang",
  title =        "{Martini} coarse-grained model for polyethylenimine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "607--618",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25747",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  note =         "See erratum \cite{Mahajan:2020:EMC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2018",
}

@Article{Anonymous:2020:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "C1",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25875",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2019",
}

@Article{Anonymous:2020:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "1--5",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25876",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2019",
}

@Article{Wang:2020:MSE,
  author =       "Jia Wang and Xiaoyan Li and Shijun Zheng and Lingpeng
                 Meng",
  title =        "Mechanism and Stereoselectivity of the
                 Elementometalation Process of Activated Alkyne
                 {RC\triplebond CR(R\doublebond CO$_2$Me)} by
                 {Cp$_2$TaH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "6--13",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26069",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Wu:2020:DOC,
  author =       "Zhenliang Wu and Yuwei Zhang and John Zenghui Zhang
                 and Kelin Xia and Fei Xia",
  title =        "Determining Optimal Coarse-Grained Representation for
                 Biomolecules Using Internal Cluster Validation
                 Indexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "14--20",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26070",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Malloum:2020:LSA,
  author =       "Alhadji Malloum and Jean J. Fifen and Jeanet
                 Conradie",
  title =        "Large-Sized Ammonia Clusters and Solvation Energies of
                 the Proton in Ammonia",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "21--30",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26071",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Kusumoto:2020:SIA,
  author =       "Miyu Kusumoto and Kaori Ueno-Noto and Keiko Takano",
  title =        "Systematic Interaction Analysis of Anti-Human
                 Immunodeficiency Virus {Type-1} Neutralizing Antibodies
                 with High Mannose Glycans Using Fragment Molecular
                 Orbital and Molecular Dynamics Methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "31--42",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26073",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 September 2019",
}

@Article{Haase:2020:NDC,
  author =       "Pi A. B. Haase and Rasmus Faber and Patricio F.
                 Provasi and Stephan P. A. Sauer",
  title =        "Noniterative Doubles Corrections to the Random Phase
                 and Higher Random Phase Approximations: Singlet and
                 Triplet Excitation Energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "43--55",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26074",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 October 2019",
}

@Article{Sakae:2020:APB,
  author =       "Yoshitake Sakae and Bin W. Zhang and Ronald M. Levy
                 and Nanjie Deng",
  title =        "Absolute Protein Binding Free Energy Simulations for
                 Ligands with Multiple Poses, a Thermodynamic Path That
                 Avoids Exhaustive Enumeration of the Poses",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "56--68",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26078",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 October 2019",
}

@Article{daSilva:2020:TTA,
  author =       "Amauri Duarte da Silva and Gabriela
                 Bitencourt-Ferreira and Walter Filgueira de Azevedo
                 Jr",
  title =        "{Taba}: a Tool to Analyze the Binding Affinity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "69--73",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26048",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 August 2019",
}

@Article{Stuyver:2020:TCM,
  author =       "Thijs Stuyver and Jing Huang and Dibyendu Mallick and
                 David Danovich and Sason Shaik",
  title =        "{TITAN}: a Code for Modeling and Generating Electric
                 Fields-Features and Applications to Enzymatic
                 Reactivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "74--82",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26072",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Anonymous:2020:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "C1",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25879",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 November 2019",
}

@Article{Anonymous:2020:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "83--87",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25880",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 November 2019",
}

@Article{Li:2020:HVH,
  author =       "Jingbai Li and Andrey Yu. Rogachev",
  title =        "Homolytic Versus Heterolytic Bond Breaking in
                 Functionalized {[R-C$_{20}$H$_{10}$]$^+$} Systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "88--96",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26065",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 September 2019",
}

@Article{Chinnasamy:2020:IBM,
  author =       "Kalaiarasi Chinnasamy and Manjula Saravanan and
                 Kumaradhas Poomani",
  title =        "Investigation of binding mechanism and downregulation
                 of elacestrant for wild and {L536S} mutant estrogen
                 receptor-$ \alpha $ through molecular dynamics
                 simulation and binding free energy analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "97--109",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26076",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2019",
}

@Article{Hu:2020:RFM,
  author =       "Xiuzhen Hu and Riletu Ge and Zhenxing Feng",
  title =        "Recognizing five molecular ligand-binding sites with
                 similar chemical structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "110--118",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26077",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2019",
}

@Article{Zheng:2020:MSIa,
  author =       "Hai-Feng Zheng and Jing Xu and Yi-Hong Ding",
  title =        "Mono-silicon isoelectronic replacement in {CAl$_4$}:
                 {van't Hoff/Le Bel} carbon or not?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "119--128",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26079",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2019",
}

@Article{Shepard:2020:RSG,
  author =       "Ron Shepard and Scott R. Brozell and Gergely
                 Gidofalvi",
  title =        "Representations of {Shavitt} Graphs Within the
                 Graphical Unitary Group Approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "129--135",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26080",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2019",
}

@Article{Zarate:2020:DMA,
  author =       "Ximena Zarate and Angela Rodriguez-Serrano and Eduardo
                 Schott and J{\"o}rg Tatchen",
  title =        "{DFT\slash MRCI} assessment of the excited-state
                 interplay in a coumarin-schiff {Mg$^{2+}$} fluorescent
                 sensor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "136--146",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26086",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Lian:2020:AMD,
  author =       "Peng Lian and Luanjing Guo and Deepa Devarajan and
                 Jerry M. Parks and Scott L. Painter and Scott C. Brooks
                 and Jeremy C. Smith",
  title =        "The {AQUA-MER} databases and aqueous speciation
                 server: a web resource for multiscale modeling of
                 mercury speciation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "147--155",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26081",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2019",
}

@Article{Zhang:2020:FUT,
  author =       "Haomiao Zhang and Qiankun Gong and Haozhe Zhang and
                 Changjun Chen",
  title =        "{FSATOOL}: a useful tool to do the conformational
                 sampling and trajectory analysis work for
                 biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "156--164",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26083",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2019",
}

@Article{Anonymous:2020:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "C1",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25883",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Anonymous:2020:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "165--170",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25884",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Patel:2020:PPK,
  author =       "Prajay Patel and Jiaqi Wang and Angela K. Wilson",
  title =        "Prediction of {pK$_a$s} of Late Transition-Metal
                 Hydrides via a {QM\slash QM} Approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "171--183",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26057",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 September 2019",
}

@Article{Stuart:2020:PBW,
  author =       "Duncan W. Stuart and Nicholas J. Mosey",
  title =        "Pseudodiagonalization-based wavefunction optimization
                 with contracted planewave basis functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "184--193",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26087",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Damte:2020:BCD,
  author =       "Jemal Yimer Damte and Zhan-Jun Zhu and Pin-Jun Lin and
                 Chen-Hao Yeh and Jyh-Chiang Jiang",
  title =        "{B, N}-co-doped graphene-supported {Ir} and {Pt}
                 clusters for methane activation and {C--C} coupling: a
                 density functional theory study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "194--202",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26088",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 October 2019",
}

@Article{Garcia-Jacas:2020:SST,
  author =       "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
                 Marrero-Ponce and Carlos A. Brizuela and Jos{\'e}
                 Su{\'a}rez-Lezcano and Felix Martinez-Rios",
  title =        "Smoothed Spherical Truncation based on Fuzzy
                 Membership Functions: Application to the Molecular
                 Encoding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "203--217",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26089",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Xie:2020:SMP,
  author =       "Dexuan Xie and Said H. Audi and Ranjan K. Dash",
  title =        "A size-modified {Poisson--Boltzmann} ion channel model
                 in a solvent of multiple ionic species: Application to
                 voltage-dependent anion channel",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "218--230",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26091",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2019",
}

@Article{deCarvalho:2020:VTS,
  author =       "Edson F. V. de Carvalho and Guilherme D. Vicentini and
                 Tiago Vinicius Alves and Orlando Roberto-Neto",
  title =        "Variational transition state theory rate constants and
                 {H\slash D} kinetic isotope effects for {CH$_3$ +
                 CH$_3$OCOH} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "231--239",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26092",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 October 2019",
}

@Article{Mukhopadhyay:2020:ENR,
  author =       "Roma Mukhopadhyay and Marat R. Talipov",
  title =        "Efficient {Newton-Raphson}\slash singular value
                 decomposition-based optimization scheme with
                 dynamically updated critical condition number for rapid
                 convergence of weighted histogram analysis method
                 equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "240--246",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26094",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Yang:2020:ODP,
  author =       "Qingyi Yang and Woodrow Burchett and Gregory S. Steeno
                 and Shuai Liu and Mingjun Yang and David L. Mobley and
                 Xinjun Hou",
  title =        "Optimal designs for pairwise calculation: an
                 application to free energy perturbation in minimizing
                 prediction variability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "247--257",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26095",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 November 2019",
}

@Article{Stahl:2020:CAD,
  author =       "Berenike Stahl and Thomas Bredow",
  title =        "Critical Assessment of the {DFT + U} Approach for the
                 Prediction of Vanadium Dioxide Properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "258--265",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26096",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Zaczek:2020:MSF,
  author =       "Szymon Zaczek",
  title =        "{MDMS}: Software Facilitating Performing Molecular
                 Dynamics Simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "266--271",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26090",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2019",
}

@Article{Anonymous:2020:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "C1",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25887",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2019",
}

@Article{Anonymous:2020:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "273--278",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25888",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2019",
}

@Article{Jiang:2020:MSU,
  author =       "Dandan Jiang and Mingxing Fu and Yajun Zhang and
                 Qianqian Li and Kai Guo and Yanhui Yang and Lili Zhao",
  title =        "Mechanistic Study of Unprecedented Highly
                 Regioselective Hydrocyanation of Terminal Alkynes:
                 Insight into the Origins of the Regioselectivity and
                 Ligand Effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "279--289",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26099",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Ponte:2020:MPR,
  author =       "Fortuna Ponte and GiovanniMaria Piccini and Emilia
                 Sicilia and Michele Parrinello",
  title =        "A metadynamics perspective on the reduction mechanism
                 of the {Pt(IV)} asplatin prodrug",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "290--294",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26100",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 November 2019",
}

@Article{Boruah:2020:PRS,
  author =       "Abhijit Boruah and Manash Protim Borpuzari and Rahul
                 Kar",
  title =        "Performance of Range Separated Density Functional in
                 Solvent Continuum: Tuning Long-range {Hartree--Fock}
                 Exchange for Improved Orbital Energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "295--304",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Cao:2020:DFS,
  author =       "Xiaoyan Cao and Liangliang Wu and Jun Zhang and
                 Michael Dolg",
  title =        "Density Functional Studies of Coenzyme {NADPH} and Its
                 Oxidized Form {NADP$^+$}: Structures, {UV-Vis} Spectra,
                 and the Oxidation Mechanism of {NADPH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "305--316",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Savoo:2020:ASA,
  author =       "Nandini Savoo and Jalal Z. A. Laloo and Lydia Rhyman
                 and Ponnadurai Ramasami and F. Matthias Bickelhaupt and
                 Jordi Poater",
  title =        "Activation Strain Analyses of Counterion and Solvent
                 Effects on the Ion-Pair {S$_N$2} Reaction of and
                 {NH$_2^-$} and {CH$_3$Cl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "317--327",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Smith:2020:KTR,
  author =       "Cameron D. Smith and Amir Karton",
  title =        "Kinetics and Thermodynamics of Reactions Involving
                 {Criegee} Intermediates: an Assessment of Density
                 Functional Theory and Ab Initio Methods Through
                 Comparison with {CCSDT(Q)\slash CBS} Data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "328--339",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 November 2019",
}

@Article{Alzahrani:2020:CAI,
  author =       "Khalid A. H. Alzahrani and Robert J. Deeth",
  title =        "A Computational Analysis of the Intrinsic Plasticity
                 of Five-Coordinate {Cu(II)} Complexes and the Factors
                 Leading to the Breakdown of the Orbital Directing
                 Effect in Paddlewheel Secondary Building Units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "340--348",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2019",
}

@Article{Beu:2020:MFF,
  author =       "Titus Adrian Beu and Andrada-Elena Ailenei and
                 Razvan-Ioan Costinas",
  title =        "{Martini} Force Field for Protonated
                 Polyethyleneimine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "349--361",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 November 2019",
}

@Article{Xu:2020:PNS,
  author =       "Xianjin Xu and Xiaoqin Zou",
  title =        "{PepPro}: a Nonredundant Structure Data Set for
                 Benchmarking Peptide-Protein Computational Docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "362--369",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 December 2019",
}

@Article{Riccardi:2020:PID,
  author =       "Enrico Riccardi and Anders Lervik and Sander Roet and
                 Ola Aar{\o}en and Titus S. van Erp",
  title =        "{PyRETIS 2}: an improbability drive for rare events",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "370--377",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Anonymous:2020:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "C1",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25891",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2020",
}

@Article{Anonymous:2020:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "379--384",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25892",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2020",
}

@Article{Im:2020:CBR,
  author =       "Wonpil Im and Nilesh Banavali and Yun Lyna Luo",
  title =        "Celebrating {Beno{\^\i}t Roux}'s 60th birthday:
                 quantifying biology at the membrane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "385--386",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26140",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2020",
}

@Article{Lev:2020:SIC,
  author =       "Bogdan Lev and Toby W. Allen",
  title =        "Simulating ion channel activation mechanisms using
                 swarms of trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "387--401",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Marcus:2020:WRS,
  author =       "Kendra Marcus and Carla Mattos",
  title =        "Water in {Ras} Superfamily Evolution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "402--414",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26060",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 September 2019",
}

@Article{Qi:2020:CGD,
  author =       "Yifei Qi and Jumin Lee and Xi Cheng and Rong Shen and
                 Shahidul M. Islam and Beno{\^\i}t Roux and Wonpil Im",
  title =        "{CHARMM-GUI DEER} facilitator for spin-pair distance
                 distribution calculations and preparation of
                 restrained-ensemble molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "415--420",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26032",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 July 2019",
}

@Article{Zhang:2020:MMP,
  author =       "Hong Zhang and Xueguang Shao and Fran{\c{c}}ois Dehez
                 and Wensheng Cai and Christophe Chipot",
  title =        "Modulation of membrane permeability by carbon
                 dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "421--426",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26063",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 September 2019",
}

@Article{Awoonor-Williams:2020:QCM,
  author =       "Ernest Awoonor-Williams and William C. {Isley III} and
                 Stephen G. Dale and Erin R. Johnson and Haibo Yu and
                 Axel D. Becke and Beno{\^\i}t Roux and Christopher N.
                 Rowley",
  title =        "Quantum Chemical Methods for Modeling Covalent
                 Modification of Biological Thiols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "427--438",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26064",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 September 2019",
}

@Article{Lin:2020:IMC,
  author =       "Fang-Yu Lin and Alexander D. MacKerell Jr",
  title =        "Improved Modeling of Cation--$ \pi $ and Anion-Ring
                 Interactions Using the {Drude} Polarizable Empirical
                 Force Field for Proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "439--448",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26067",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 September 2019",
}

@Article{Fiorin:2020:DDF,
  author =       "Giacomo Fiorin and Fabrizio Marinelli and Jos{\'e} D.
                 Faraldo-G{\'o}mez",
  title =        "Direct Derivation of Free Energies of Membrane
                 Deformation and Other Solvent Density Variations From
                 Enhanced Sampling Molecular Dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "449--459",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26075",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2019",
}

@Article{Bhattarai:2020:GPC,
  author =       "Apurba Bhattarai and Jinan Wang and Yinglong Miao",
  title =        "G-Protein-Coupled Receptor-Membrane Interactions
                 Depend on the Receptor Activation State",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "460--471",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26082",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2019",
}

@Article{Orabi:2020:DPF,
  author =       "Esam A. Orabi and Rebecca L. Davis and Guillaume
                 Lamoureux",
  title =        "{Drude} polarizable force field for cation--$ \pi $
                 interactions of alkali and quaternary ammonium ions
                 with aromatic amino acid side chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "472--481",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26084",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 October 2019",
}

@Article{Anonymous:2020:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "C1",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25895",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 January 2020",
}

@Article{Anonymous:2020:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "483--488",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25896",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 January 2020",
}

@Article{Pant:2020:MCG,
  author =       "Shashank Pant and Emad Tajkhorshid",
  title =        "Microscopic Characterization of {GRP1 PH} Domain
                 Interaction with Anionic Membranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "489--499",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 November 2019",
}

@Article{Verma:2020:MIS,
  author =       "Neha Verma and Peter Dollinger and Filip Kovacic and
                 Karl-Erich Jaeger and Holger Gohlke",
  title =        "The Membrane-Integrated Steric Chaperone {Lif}
                 Facilitates Active Site Opening of \bioname{Pseudomonas
                 aeruginosa} Lipase {A}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "500--512",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26085",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 October 2019",
}

@Article{Wang:2020:LCD,
  author =       "Zhi Wang and Jessica M. J. Swanson and Gregory A.
                 Voth",
  title =        "Local conformational dynamics regulating transport
                 properties of a {Cl$^-$ \slash H$^+$} antiporter",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "513--519",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26093",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 October 2019",
}

@Article{Banavali:2020:MCM,
  author =       "Nilesh K. Banavali",
  title =        "The Mechanism of Cholesterol Modification of Hedgehog
                 Ligand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "520--527",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26097",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2019",
}

@Article{Hwang:2020:MMM,
  author =       "Hyea Hwang and Anthony Hazel and Peng Lian and Jeremy
                 C. Smith and James C. Gumbart and Jerry M. Parks",
  title =        "A Minimal Membrane Metal Transport System: Dynamics
                 and Energetics of mer Proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "528--537",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26098",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 November 2019",
}

@Article{Khelashvili:2020:MLB,
  author =       "George Khelashvili and Xiaolu Cheng and Maria E.
                 Falzone and Milka Doktorova and Alessio Accardi and
                 Harel Weinstein",
  title =        "Membrane lipids are both the substrates and a
                 mechanistically responsive environment of {TMEM16}
                 scramblase proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "538--551",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 November 2019",
}

@Article{Botello-Smith:2020:IPP,
  author =       "Wesley M. Botello-Smith and Yun Luo",
  title =        "Investigating Protein-Protein Allosteric Network using
                 Current-Flow Scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "552--560",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 November 2019",
}

@Article{Matsuoka:2020:RTT,
  author =       "Daisuke Matsuoka and Motoshi Kamiya and Takeshi Sato
                 and Yuji Sugita",
  title =        "Role of the {N}-Terminal Transmembrane Helix Contacts
                 in the Activation of {FGFR3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "561--572",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26122",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2019",
}

@Article{Menzer:2020:REP,
  author =       "William M. Menzer and Bing Xie and David D. L. Minh",
  title =        "On Restraints in End-Point Protein-Ligand Binding Free
                 Energy Calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "573--586",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26119",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 December 2019",
}

@Article{Griffiths:2020:AIP,
  author =       "Thomas M. Griffiths and Aaron J. Oakley and Haibo Yu",
  title =        "Atomistic Insights into Photoprotein Formation:
                 Computational Prediction of the Properties of
                 Coelenterazine and Oxygen Binding in Obelin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "587--603",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26125",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 December 2019",
}

@Article{Anonymous:2020:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "C1",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25899",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 January 2020",
}

@Article{Anonymous:2020:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "605--610",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25900",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 January 2020",
}

@Article{Ngo:2020:OFE,
  author =       "Son Tung Ngo and Trung Hai Nguyen and Nguyen Thanh
                 Tung and Pham Cam Nam and Khanh B. Vu and Van V. Vu",
  title =        "Oversampling Free Energy Perturbation Simulation in
                 Determination of the Ligand-Binding Free Energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "611--618",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26130",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 December 2019",
}

@Article{Hughes:2020:FWM,
  author =       "Zak E. Hughes and Emmanuel Ren and Joseph C. R.
                 Thacker and Benjamin C. B. Symons and Arnaldo F. Silva
                 and Paul L. A. Popelier",
  title =        "A {FFLUX} Water Model: Flexible, Polarizable and with
                 a Multipolar Description of Electrostatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "619--628",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 November 2019",
}

@Article{Quapp:2020:SMR,
  author =       "Wolfgang Quapp and Josep Maria Bofill",
  title =        "Some Mathematical Reasoning on the Artificial Force
                 Induced Reaction Method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "629--634",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 December 2019",
}

@Article{Ye:2020:FBS,
  author =       "Linfeng Ye and Chao Xu and Feng Long Gu and Chaoyuan
                 Zhu",
  title =        "Functional and Basis Set Dependence for Time-Dependent
                 Density Functional Theory Trajectory Surface Hopping
                 Molecular Dynamics: Cis-Azobenzene Photoisomerization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "635--645",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Sousa:2020:ASS,
  author =       "Afranio Sousa and Heveson Lima",
  title =        "Atomistic Simulation of Structural and Mechanical
                 Properties of the {AMgF$_3$ (A = K, Rb, and Cs)}
                 Compounds Under Hydrostatic Pressure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "646--652",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2019",
}

@Article{Balasubramanian:2020:CCH,
  author =       "Krishnan Balasubramanian",
  title =        "Computations of Colorings {7D}-Hypercube's Hyperplanes
                 for All Irreducible Representations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "653--686",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26118",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2019",
}

@Article{Ohno:2020:QCE,
  author =       "Koichi Ohno and Takuto Oki and Hideo Yamakado",
  title =        "Quantum Chemical Exploration of Intermolecular
                 Reactions of Acetylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "687--697",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26120",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 December 2019",
}

@Article{Malcek:2020:CBD,
  author =       "Michal Malcek and Barbora V{\'e}nosov{\'a} and Ingrid
                 Pusk{\'a}rov{\'a} and Jozef Koz{\'\i}sek and Mari{\'a}n
                 Gall and Luk{\'a}s Bucinsk{\'y}",
  title =        "Coordination bonding in dicopper and dichromium
                 tetrakis($ \mu $-acetato)-diaqua complexes: Nature,
                 strength, length, and topology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "698--714",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26121",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2019",
}

@Article{Minh:2020:AGD,
  author =       "David D. L. Minh",
  title =        "{Alchemical Grid Dock (AlGDock)}: Binding Free Energy
                 Calculations between Flexible Ligands and Rigid
                 Receptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "715--730",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26036",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 August 2019",
}

@Article{Hou:2020:RAS,
  author =       "Chaofeng Hou and Chenglong Zhang and Wei Ge and Lei
                 Wang and Lin Han and Jianmin Pang",
  title =        "Record Atomistic Simulation of Crystalline Silicon:
                 Bridging Microscale Structures and Macroscale
                 Properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "731--738",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Anonymous:2020:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "C1",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Anonymous:2020:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "739--744",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Cai:2020:SFF,
  author =       "Yufeng Cai and Xiongjun Li and Zhe Sun and Yutong Lu
                 and Huiying Zhao and Jack Hanson and Kuldip Paliwal and
                 Thomas Litfin and Yaoqi Zhou and Yuedong Yang",
  title =        "{SPOT-Fold}: Fragment-Free Protein Structure
                 Prediction Guided by Predicted Backbone Structure and
                 Contact Map",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "745--750",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26132",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Bader:2020:VCM,
  author =       "Frederik Bader and Tilen Lindic and Beate Paulus",
  title =        "A Validation of Cluster Modeling in the Description of
                 Matrix Isolation Spectroscopy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "751--758",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26123",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2019",
}

@Article{Domnin:2020:FPC,
  author =       "Anton V. Domnin and Andrei V. Bandura and Robert A.
                 Evarestov",
  title =        "First-Principles Calculations of Phonons and
                 Thermodynamic Properties of {Zr(Hf)S$_2$}-Based
                 Nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "759--768",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26124",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2019",
}

@Article{Bozkaya:2020:SAC,
  author =       "Ugur Bozkaya and Emine Soydas and Bahar Filiz",
  title =        "State-of-the-art computations of dipole moments using
                 analytic gradients of high-level density-fitted
                 coupled-cluster methods with focal-point
                 approximations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "769--779",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26126",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2019",
}

@Article{Contreras-Torres:2020:DCD,
  author =       "Flavio F. Contreras-Torres and Elena V. Basiuk and
                 Vladimir A. Basiuk",
  title =        "A dispersion-corrected density functional theory study
                 of the noncovalent interactions between nucleobases and
                 carbon nanotube models containing stone-wales defects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "780--789",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26127",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2019",
}

@Article{Laghuvarapu:2020:BND,
  author =       "Siddhartha Laghuvarapu and Yashaswi Pathak and U. Deva
                 Priyakumar",
  title =        "{BAND NN}: a Deep Learning Framework for Energy
                 Prediction and Geometry Optimization of Organic Small
                 Molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "790--799",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26128",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Patel:2020:DBL,
  author =       "Prajay Patel and Angela K. Wilson",
  title =        "Domain-based local pair natural orbital methods within
                 the correlation consistent composite approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "800--813",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26129",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 December 2019",
}

@Article{Wan:2020:DCG,
  author =       "Mingwei Wan and Junjie Song and Wenli Li and Lianghui
                 Gao and Weihai Fang",
  title =        "Development of Coarse-Grained Force Field by Combining
                 Multilinear Interpolation Technique and Simplex
                 Algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "814--829",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26131",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 December 2019",
}

@Article{Gong:2020:AGB,
  author =       "Xiping Gong and Mara Chiricotto and Xiaorong Liu and
                 Erik Nordquist and Michael Feig and Charles L. {Brooks
                 III} and Jianhan Chen",
  title =        "Accelerating the Generalized {Born} with Molecular
                 Volume and Solvent Accessible Surface Area Implicit
                 Solvent Model Using Graphics Processing Units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "830--838",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26133",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 December 2019",
}

@Article{Devillers:2020:CDP,
  author =       "Marion Devillers and Jean-Philip Piquemal and Laurent
                 Salmon and Nohad Gresh",
  title =        "Calibration of the dianionic phosphate group:
                 Validation on the recognition site of the homodimeric
                 enzyme phosphoglucose isomerase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "839--854",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26134",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2020",
}

@Article{Zheng:2020:MSIb,
  author =       "Hai-Feng Zheng and Jing Xu and Yi-Hong Ding",
  title =        "Mono-silicon Isoelectronic Replacement in {CAI$_4$}:
                 {van't Hoff/Le Bel} Carbon or Not?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "855--855",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26158",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2020",
}

@Article{Anonymous:2020:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "C1",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 February 2020",
}

@Article{Anonymous:2020:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "857--861",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 February 2020",
}

@Article{Grillo:2020:SMD,
  author =       "Igor Barden Grillo and Gabriel A. Urquiza-Carvalho and
                 Elton Jos{\'e} Ferreira Chaves and Gerd Bruno Rocha",
  title =        "Semiempirical methods do {Fukui} functions: Unlocking
                 a modeling framework for biosystems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "862--873",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26148",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 January 2020",
}

@Article{Waschenbach:2020:DEG,
  author =       "Lucas W{\"a}schenbach and Christoph G. W. Gertzen and
                 Verena Keitel and Holger Gohlke",
  title =        "Dimerization energetics of the {G}-protein coupled
                 bile acid receptor {TGR5} from all-atom simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "874--884",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26135",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2019",
}

@Article{Vijayalakshmi:2020:ECR,
  author =       "Rajadurai Vijayalakshmi and Ramalingam Anantharaj and
                 Anguraj Brinda Lakshmi",
  title =        "Evaluation of Chemical Reactivity and Stability of
                 Ionic Liquids Using Ab Initio and {COSMO-RS} model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "885--912",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26136",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 January 2020",
}

@Article{Azizi:2020:NGQ,
  author =       "Alireza Azizi and Roya Momen and Herbert Fr{\"u}chtl
                 and Tanja van Mourik and Steven R. Kirk and Samantha
                 Jenkins",
  title =        "Next-generation {QTAIM} for scoring molecular wires in
                 {E}-fields for molecular electronic devices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "913--921",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26137",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2019",
}

@Article{Garcia-Rates:2020:ESC,
  author =       "Miquel Garcia-Rat{\'e}s and Frank Neese",
  title =        "Effect of the Solute Cavity on the Solvation Energy
                 and its Derivatives within the Framework of the
                 {Gaussian} Charge Scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "922--939",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26139",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 December 2019",
}

@Article{Yoshii:2020:FMM,
  author =       "Noriyuki Yoshii and Yoshimichi Andoh and Susumu
                 Okazaki",
  title =        "Fast multipole method for three-dimensional systems
                 with periodic boundary condition in two directions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "940--948",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26141",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 January 2020",
}

@Article{Ghalami:2020:AST,
  author =       "Zahra Ghalami and Vanik Ghoulipour and Ali Reza
                 Khanchi",
  title =        "Adsorption and sequential thermal release of {F$_2$},
                 {Cl$_2$}, and {Br$_2$} molecules by a porous organic
                 cage material {(CC3-R)}: Molecular dynamics and
                 grand-canonical {Monte Carlo} simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "949--957",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26142",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 December 2019",
}

@Article{Kumar:2020:FSP,
  author =       "Anmol Kumar and Ozge Yoluk and Alexander D. {MacKerell
                 Jr.}",
  title =        "{FFParam}: Standalone package for {CHARMM} additive
                 and {Drude} polarizable force field parametrization of
                 small molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "9",
  pages =        "958--970",
  day =          "5",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26138",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 December 2019",
}

@Article{Anonymous:2020:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "C1",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 March 2020",
}

@Article{Anonymous:2020:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "971--975",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 March 2020",
}

@Article{Zheng:2020:ACC,
  author =       "Daoyuan Zheng and Yurong Guo and Mingxing Zhang and
                 Xia Feng and Lina Zhu and Lijuan Qiu and Xiaoning Jin
                 and Guangjiu Zhao",
  title =        "Anisotropic charge carrier transport of optoelectronic
                 functional selenium-containing organic semiconductor
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "976--985",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26145",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 January 2020",
}

@Article{Ohlknecht:2020:CEA,
  author =       "Christoph {\"O}hlknecht and Bettina Lier and Drazen
                 Petrov and Julian Fuchs and Chris Oostenbrink",
  title =        "Correcting electrostatic artifacts due to net-charge
                 changes in the calculation of ligand binding free
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "986--999",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26143",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 January 2020",
}

@Article{Borocci:2020:CHN,
  author =       "Stefano Borocci and Felice Grandinetti and Nico Sanna
                 and Paola Antoniotti and Francesca Nunzi",
  title =        "Complexes of helium with neutral molecules: Progress
                 toward a quantitative scale of bonding character",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "1000--1011",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26146",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 January 2020",
}

@Article{Sanchez:2020:CIS,
  author =       "Hern{\'a}n R. S{\'a}nchez",
  title =        "Calculation of the inner-shell contribution to the
                 correlation energy through {DLPNO-CEPA/1} and scaled
                 same-spin second-order {M{\o}ller-{Plesset}}
                 perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "1012--1017",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26147",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 January 2020",
}

@Article{Yu:2020:DHD,
  author =       "Feng Yu and Yaoting Wang",
  title =        "Dual-hybrid direct random phase approximation and
                 second-order screened exchange with nonlocal van der
                 {Waals} correlations for noncovalent interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "1018--1025",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26149",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 January 2020",
}

@Article{Xu:2020:APN,
  author =       "Yujia Xu and Weijing Zhang and Tonglai Zhang and Wei
                 Guo and Yongjun L{\"u}",
  title =        "Amorphous polymerization of nitrogen in compressed
                 cupric azide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "1026--1033",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26150",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2020",
}

@Article{Pan:2020:TSF,
  author =       "Cong Pan and Chengwen Liu and Junhui Peng and Pengyu
                 Ren and Xuhui Huang",
  title =        "Three-site and five-site fixed-charge water models
                 compatible with {AMOEBA} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "1034--1044",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26151",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2020",
}

@Article{Rivera:2020:FLS,
  author =       "Miguel Rivera and Michael Dommett and Amir Sidat and
                 Warda Rahim and Rachel Crespo-Otero",
  title =        "{\tt fromage}: A library for the study of molecular
                 crystal excited states at the aggregate scale",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "10",
  pages =        "1045--1058",
  day =          "15",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26144",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:55 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2020",
}

@Article{Anonymous:2020:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "C1",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 March 2020",
}

@Article{Anonymous:2020:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1059--1063",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 March 2020",
}

@Article{Yang:2020:PCA,
  author =       "Wenhong Yang and Timothy Tizhe Fidelis and Wen-Hua
                 Sun",
  title =        "Prediction of catalytic activities of
                 bis(imino)pyridine metal complexes by machine
                 learning",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1064--1067",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26160",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Anand:2020:ESI,
  author =       "Neethu Anand and Sai Vamsi Krishna Isukapalli and
                 Sivaranjana Reddy Vennapusa",
  title =        "Excited-state intramolecular proton transfer driven by
                 conical intersection in hydroxychromones",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1068--1080",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26152",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2020",
}

@Article{Fouda:2020:IPQ,
  author =       "Adam A. E. Fouda and Nicholas A. Besley",
  title =        "Improving the predictive quality of time-dependent
                 density functional theory calculations of the {X}-ray
                 emission spectroscopy of organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1081--1090",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26153",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2020",
}

@Article{Sahin:2020:NHM,
  author =       "Kader Sahin and Emin Saripinar",
  title =        "A novel hybrid method named electron conformational
                 genetic algorithm as a {$4$D} {QSAR} investigation to
                 calculate the biological activity of the
                 tetrahydrodibenzazosines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1091--1104",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26154",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2020",
}

@Article{Kaiser:2020:MCS,
  author =       "Jan Kaiser and Mike Castellano and David Gnandt and
                 Thorsten Koslowski",
  title =        "{Monte Carlo} simulation and thermodynamic integration
                 applied to protein charge transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1105--1115",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26155",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 January 2020",
}

@Article{Jiang:2020:TAK,
  author =       "Tianlong Jiang and Kenta Moriwaki and Osamu Kobayashi
                 and Kazuya Ishimura and Sebastian O. Danielache and
                 Shinkoh Nanbu",
  title =        "Theoretical analysis of the kinetic isotope effect on
                 carboxylation in {RubisCO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1116--1123",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26156",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 January 2020",
}

@Article{Petrus:2020:PGA,
  author =       "Enric Petrus and Carles Bo",
  title =        "Performance of group additivity methods for predicting
                 the stability of uranyl complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1124--1129",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26157",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 January 2020",
}

@Article{Saito:2020:SIM,
  author =       "Kohei Saito and Yuya Watabe and Takashi Fujihara and
                 Toshiyuki Takayanagi and Jun-ya Hasegawa",
  title =        "Spin-inversion mechanisms in {O$_2$} binding to a
                 model heme complex revisited by density function theory
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "11",
  pages =        "1130--1138",
  day =          "30",
  month =        apr,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26159",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Anonymous:2020:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "C1",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25919",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 March 2020",
}

@Article{Anonymous:2020:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "C2",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 March 2020",
}

@Article{Anonymous:2020:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1139--1143",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25920",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 March 2020",
}

@Article{Simm:2020:SMA,
  author =       "Gregor N. Simm and Paul L. T{\"u}rtscher and Markus
                 Reiher",
  title =        "Systematic microsolvation approach with a
                 cluster-continuum scheme and conformational sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1144--1155",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26161",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 February 2020",
}

@Article{Campetella:2020:FEE,
  author =       "Marco Campetella and Juan Sanz Garc{\'\i}a",
  title =        "Following the evolution of excited states along
                 photochemical reaction pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1156--1164",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26162",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 January 2020",
}

@Article{Gu:2020:EKT,
  author =       "Yonghao Gu and Xin Xu",
  title =        "Extended {Koopmans}' theorem at the second-order
                 perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1165--1174",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26163",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 January 2020",
}

@Article{Harding:2020:IMS,
  author =       "Drew P. Harding and Laura J. Kingsley and Glen
                 Spraggon and Steven E. Wheeler",
  title =        "Importance of model size in quantum mechanical studies
                 of {DNA} intercalation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1175--1184",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26164",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 February 2020",
}

@Article{Ciancaleoni:2020:DOH,
  author =       "Gianluca Ciancaleoni and Leonardo Belpassi",
  title =        "Disentanglement of orthogonal hydrogen and halogen
                 bonds via natural orbital for chemical valence: a
                 charge displacement analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1185--1193",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26165",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 February 2020",
}

@Article{Tupikina:2020:LPM,
  author =       "Elena Yu. Tupikina and Konstantin G. Tokhadze and Gleb
                 S. Denisov and Peter M. Tolstoy",
  title =        "Lone pairs mapping by {Laplacian} of$^3$ {He} {NMR}
                 chemical shift",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1194--1199",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26166",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Aquino:2020:FON,
  author =       "Fredy W. Aquino and Ravindra Shinde and Bryan M.
                 Wong",
  title =        "Fractional occupation numbers and self-interaction
                 correction-scaling methods with the {Fermi--L{\"o}wdin}
                 orbital self-interaction correction approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1200--1208",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26168",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 February 2020",
}

@Article{Garcia-Jacas:2020:DMQ,
  author =       "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
                 Marrero-Ponce and Ricardo Vivas-Reyes and Jos{\'e}
                 Su{\'a}rez-Lezcano and Felix Martinez-Rios and Julio E.
                 Ter{\'a}n and Longendri Aguilera-Mendoza",
  title =        "Distributed and multicore {QuBiLS-MIDAS software
                 v2.0}: Computing chiral, fuzzy, weighted and truncated
                 geometrical molecular descriptors based on tensor
                 algebra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "12",
  pages =        "1209--1227",
  day =          "5",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26167",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2020",
}

@Article{Anonymous:2020:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "C1",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25923",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 April 2020",
}

@Article{Anonymous:2020:IIm,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1229--1233",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25924",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 April 2020",
}

@Article{Casals-Sainz:2020:EII,
  author =       "Jos{\'e} Luis Casals-Sainz and Jos{\'e} Manuel
                 Guevara-Vela and Evelio Francisco and Tom{\'a}s
                 Rocha-Rinza and {\'A}ngel Mart{\'\i}n Pend{\'a}s",
  title =        "Efficient implementation of the interacting quantum
                 atoms energy partition of the second-order
                 {M{\o}ller-{Plesset}} energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1234--1241",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26169",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2020",
}

@Article{Ottochian:2020:DHT,
  author =       "Alistar Ottochian and Carmela Morgillo and Ilaria
                 Ciofini and Michael J. Frisch and Giovanni Scalmani and
                 Carlo Adamo",
  title =        "Double hybrids and time-dependent density functional
                 theory: an implementation and benchmark on charge
                 transfer excited states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1242--1251",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26170",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 February 2020",
}

@Article{Chen:2020:TLC,
  author =       "Jiu-Li Chen and Tao Sun and Yi-Bo Wang and Weizhou
                 Wang",
  title =        "Toward a less costly but accurate calculation of the
                 {CCSD(T)\slash CBS} noncovalent interaction energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1252--1260",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26171",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 February 2020",
}

@Article{Ahn:2020:PWA,
  author =       "Dae-Hwan Ahn and Chiyoung Park and Jong-Won Song",
  title =        "Predicting whether aromatic molecules would prefer to
                 enter a carbon nanotube: a density functional theory
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1261--1270",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26173",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2020",
}

@Article{Wakchaure:2020:PBB,
  author =       "Padmaja D. Wakchaure and Bishwajit Ganguly",
  title =        "Probing the bent bonds in cyclopropane systems for gas
                 storage and separation process: a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1271--1284",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26174",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 February 2020",
}

@Article{Afonin:2020:QDR,
  author =       "Andrei V. Afonin and Alexander V. Vashchenko",
  title =        "Quantitative decomposition of resonance-assisted
                 hydrogen bond energy in $ \beta $-diketones into
                 resonance and hydrogen bonding ($ \pi $- and $ \sigma
                 $-) components using molecular tailoring and
                 function-based approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1285--1298",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26175",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2020",
}

@Article{Zhou:2020:RCI,
  author =       "Xiaowang Zhou and Michael E. Foster and Joseph A.
                 Ronevich and Christopher W. San Marchi",
  title =        "Review and construction of interatomic potentials for
                 molecular dynamics studies of hydrogen embrittlement in
                 {Fe}-C based steels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1299--1309",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26176",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 February 2020",
}

@Article{Martino:2020:CPE,
  author =       "Marta Martino and Andrea Salvadori and Federico
                 Lazzari and Lorenzo Paoloni and Surajit Nandi and
                 Giordano Mancini and Vincenzo Barone and Sergio
                 Rampino",
  title =        "Chemical promenades: Exploring potential-energy
                 surfaces with immersive virtual reality",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "13",
  pages =        "1310--1323",
  day =          "15",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26172",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:56 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2020",
}

@Article{Anonymous:2020:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "C1",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25927",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 April 2020",
}

@Article{Anonymous:2020:IIn,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1325--1329",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25928",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 April 2020",
}

@Article{Hussain:2020:IBT,
  author =       "Razak Hussain and Rolly Yadav and Mushtaq Ahmed and
                 Tabreiz A. Khan and Devesh Kumar and Yusuf Akhter",
  title =        "Interplay between two spin states determines the
                 hydroxylation catalyzed by {P$_{450}$} monooxygenase
                 from \bioname{Trichoderma brevicompactum}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1330--1336",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26177",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 February 2020",
}

@Article{Evarestov:2020:OPI,
  author =       "Robert A. Evarestov and Alexei Kuzmin",
  title =        "Origin of pressure-induced insulator-to-metal
                 transition in the {van der Waals} compound {FePS$_3$}
                 from first-principles calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1337--1344",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26178",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 February 2020",
}

@Article{Joseph:2020:MDA,
  author =       "Newlyn N. Joseph and Raktim N. Roy and Thomas A.
                 Steitz",
  title =        "Molecular dynamics analysis of {Mg$^{2+}$}-dependent
                 cleavage of a pistol ribozyme reveals a fail-safe
                 secondary ion for catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1345--1352",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26179",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 February 2020",
}

@Article{Andoh:2020:EFM,
  author =       "Yoshimichi Andoh and Noriyuki Yoshii and Susumu
                 Okazaki",
  title =        "Extension of the fast multipole method for the
                 rectangular cells with an anisotropic partition tree
                 structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1353--1367",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26180",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 February 2020",
}

@Article{Hirao:2020:EEE,
  author =       "Kimihiko Hirao and Bun Chan and Jong-Won Song and
                 Kamala Bhattarai and Subrata Tewary",
  title =        "Excitation energies expressed as orbital energies of
                 {Kohn--Sham} density functional theory with long-range
                 corrected functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1368--1383",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26181",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 February 2020",
}

@Article{Ananthaneni:2020:CST,
  author =       "Sahithi Ananthaneni and Rees B. Rankin",
  title =        "Computational screening of transition metal\slash
                 $p$-block hybrid electrocatalysts for {CO$_2$}
                 reduction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1384--1394",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26182",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 February 2020",
}

@Article{Alberto:2020:ISP,
  author =       "Marta Erminia Alberto and Bruna Clara De Simone and
                 Simona Liuzzi and Tiziana Marino and Nino Russo and
                 Marirosa Toscano",
  title =        "Iodine substituted phosphorus corrole complexes as
                 possible photosensitizers in photodynamic therapy:
                 Insights from theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1395--1401",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26183",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 February 2020",
}

@Article{Hernandez:2020:AIM,
  author =       "Bel{\'e}n Hern{\'a}ndez and Fernando Pfl{\"u}ger and
                 Mahmoud Ghomi",
  title =        "Aspartate: An interesting model for analyzing
                 dipole--ion and ion pair interactions through its
                 oppositely charged amine and acid groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "14",
  pages =        "1402--1410",
  day =          "30",
  month =        may,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26184",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 February 2020",
}

@Article{Anonymous:2020:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "C1",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25931",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2020",
}

@Article{Anonymous:2020:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "C4",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2020",
}

@Article{Anonymous:2020:IIo,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1411--1415",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25932",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2020",
}

@Article{Akinaga:2020:FSC,
  author =       "Yoshinobu Akinaga and Koichiro Kato and Tatsuya Nakano
                 and Kaori Fukuzawa and Yuji Mochizuki",
  title =        "Fragmentation at sp$^2$ carbon atoms in fragment
                 molecular orbital method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1416--1420",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26190",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 March 2020",
}

@Article{Xu:2020:RPA,
  author =       "Lu T. Xu and David L. Cooper and Thom H. Dunning Jr",
  title =        "Resolving a puzzling anomaly in the spin-coupled
                 generalized valence bond description of benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1421--1426",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26185",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2020",
}

@Article{Sadhu:2020:PTC,
  author =       "Biswajit Sadhu and Michael Dolg and Mukund S.
                 Kulkarni",
  title =        "Periodic trends and complexation chemistry of
                 tetravalent actinide ions with a potential actinide
                 decorporation agent {$5$-LIO(Me-3,2-HOPO)}: a
                 relativistic density functional theory exploration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1427--1435",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26186",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2020",
}

@Article{Siebenmorgen:2020:PPP,
  author =       "Till Siebenmorgen and Michael Engelhard and Martin
                 Zacharias",
  title =        "Prediction of protein--protein complexes using replica
                 exchange with repulsive scaling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1436--1447",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26187",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 March 2020",
}

@Article{Narsaria:2020:PTV,
  author =       "Ayush K. Narsaria and Julian D. Ruijter and Trevor A.
                 Hamlin and Andreas W. Ehlers and C{\'e}lia Fonseca
                 Guerra and Koop Lammertsma and F. Matthias
                 Bickelhaupt",
  title =        "Performance of {TDDFT} Vertical Excitation Energies of
                 Core-Substituted Naphthalene Diimides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1448--1455",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26188",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 March 2020",
}

@Article{Steglenko:2020:SEO,
  author =       "Dmitriy V. Steglenko and Nikolay V. Tkachenko and
                 Alexander I. Boldyrev and Ruslan M. Minyaev and
                 Vladimir I. Minkin",
  title =        "Stability, electronic, and optical properties of
                 two-dimensional phosphoborane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1456--1463",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26189",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 March 2020",
}

@Article{Vassetti:2020:ACS,
  author =       "Dario Vassetti and Bartolomeo Civalleri and
                 Fr{\'e}d{\'e}ric Labat",
  title =        "Analytical calculation of the solvent-accessible
                 surface area and its nuclear gradients by stereographic
                 projection: a general approach for molecules, polymers,
                 nanotubes, helices, and surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "15",
  pages =        "1464--1479",
  day =          "5",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26191",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2020",
}

@Article{Anonymous:2020:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "C1",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25935",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 May 2020",
}

@Article{Anonymous:2020:IIp,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1481--1485",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25936",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 May 2020",
}

@Article{Pakdel:2020:ESA,
  author =       "Majid Pakdel and Heidar Raissi and Seyede T.
                 Hosseini",
  title =        "Evaluation the synergistic antitumor effect of
                 methotrexate-camptothecin codelivery prodrug from
                 self-assembly process to acid-catalyzed both drugs
                 release: a comprehensive theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1486--1496",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26192",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 March 2020",
}

@Article{Anjali:2020:AEP,
  author =       "Bai A. Anjali and Cherumuttathu H. Suresh",
  title =        "Absorption and emission properties of $5$-phenyl
                 tris(8-hydroxyquinolinato) {M(III)} complexes {(M = Al,
                 Ga, In)} and correlations with molecular electrostatic
                 potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1497--1508",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26193",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 April 2020",
}

@Article{Sebesta:2020:QQM,
  author =       "Filip Sebesta and Jakub Sebera and Vladim{\'\i}r
                 Sychrovsk{\'y} and Yoshiyuki Tanaka and Jaroslav V.
                 Burda",
  title =        "{QM} and {QM\slash MM} umbrella sampling {MD} study of
                 the formation of {Hg(II)-thymine} bond: Model for
                 evaluation of the reaction energy profiles in solutions
                 with constant {pH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1509--1520",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26194",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 March 2020",
}

@Article{Alaidi:2020:SMP,
  author =       "Osama Alaidi and Fareed Aboul-ela",
  title =        "Statistical mechanical prediction of ligand
                 perturbation to {RNA} secondary structure and
                 application to riboswitches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1521--1537",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26195",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 March 2020",
}

@Article{Inamori:2020:SFA,
  author =       "Mayu Inamori and Takeshi Yoshikawa and Yasuhiro
                 Ikabata and Yoshifumi Nishimura and Hiromi Nakai",
  title =        "Spin-flip approach within time-dependent density
                 functional tight-binding method: Theory and
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1538--1548",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26197",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 March 2020",
}

@Article{Ootani:2020:TFM,
  author =       "Yusuke Ootani and Aya Satoh and Yu Harabuchi and
                 Tetsuya Taketsugu",
  title =        "Trajectory on-the-fly molecular dynamics approach to
                 tunneling splitting in the electronic excited state: a
                 case of tropolone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1549--1556",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26199",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 April 2020",
}

@Article{Kasper:2020:NTO,
  author =       "Joseph M. Kasper and Xiaosong Li",
  title =        "Natural transition orbitals for complex two-component
                 excited state calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1557--1563",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26196",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 March 2020",
}

@Article{Larsson:2020:MTC,
  author =       "Per Larsson and Rosita C. Kneiszl and Erik G.
                 Marklund",
  title =        "{MkVsites} : a tool for creating {GROMACS} virtual
                 sites parameters to increase performance in all-atom
                 molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "16",
  pages =        "1564--1569",
  day =          "15",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26198",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:57 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 April 2020",
}

@Article{Anonymous:2020:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "C1",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25939",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 May 2020",
}

@Article{Anonymous:2020:IIq,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1571--1575",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25940",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 May 2020",
}

@Article{Sugiura:2020:PEC,
  author =       "Yutaro Sugiura and Haruya Suzuki and Takuma Otomo and
                 Takaaki Miyazaki and Toshiyuki Takayanagi and Masanori
                 Tachikawa",
  title =        "Positron--electron correlation--polarization potential
                 model for positron binding in polyatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1576--1585",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26200",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 March 2020",
}

@Article{Han:2020:CAS,
  author =       "Ruocheng Han and Sandra Luber",
  title =        "Complete active space analysis of a reaction pathway:
                 Investigation of the oxygen-oxygen bond formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1586--1597",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 April 2020",
}

@Article{Orangi:2020:FLA,
  author =       "Nasim Orangi and Kiamars Eskandari",
  title =        "Fluorine as a {Lewis} acid: a symmetry-adapted
                 perturbation theory based on density functional theory
                 and interacting quantum atoms study of noncovalent
                 interactions in the {NCF$ \cdot $$ \cdot$$ \cdot
                 $NH$_3$} complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1598--1605",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 April 2020",
}

@Article{Bekker:2020:ESC,
  author =       "Gert-Jan Bekker and Mitsugu Araki and Kanji Oshima and
                 Yasushi Okuno and Narutoshi Kamiya",
  title =        "Exhaustive search of the configurational space of
                 heat-shock protein 90 with its inhibitor by
                 multicanonical molecular dynamics based dynamic
                 docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1606--1615",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 April 2020",
}

@Article{Pilme:2020:QCT,
  author =       "Julien Pilm{\'e}",
  title =        "Quantum chemical topology from tight augmented core
                 densities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1616--1627",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2020",
}

@Article{Miyamoto:2020:SER,
  author =       "Masaya Miyamoto and Masahiko Hada",
  title =        "Surface-enhanced {Raman} scattering of
                 {M$_2$-pyrazine-M$_2$ (M = Cu, Ag, Au)}: Analysis by
                 natural perturbation orbitals and density functional
                 theory functional dependence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1628--1637",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 April 2020",
}

@Article{Gentile:2020:SCD,
  author =       "Francesco S. Gentile and Alexander Platonenko and
                 Khaled E. El-Kelany and Michel R{\'e}rat and Philippe
                 D'Arco and Roberto Dovesi",
  title =        "Substitutional carbon defects in silicon: a quantum
                 mechanical characterization through the infrared and
                 {Raman} spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1638--1644",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2020",
}

@Article{Das:2020:EMI,
  author =       "Prasenjit Das and Ranajit Saha and Pratim K.
                 Chattaraj",
  title =        "Encapsulation of {Mg$_2$} inside a {C$_{60}$} cage
                 forms an electride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "17",
  pages =        "1645--1653",
  day =          "30",
  month =        jun,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 April 2020",
}

@Article{Anonymous:2020:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "C1",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25943",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2020",
}

@Article{Anonymous:2020:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "C2",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26357",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2020",
}

@Article{Anonymous:2020:IIr,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1655--1659",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25944",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2020",
}

@Article{Forster:2020:DHD,
  author =       "Arno F{\"o}rster and Lucas Visscher",
  title =        "Double hybrid {DFT} calculations with {Slater} type
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1660--1684",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 April 2020",
}

@Article{Cheng:2020:ADM,
  author =       "Qianyi Cheng and Nathan J. DeYonker",
  title =        "Acylation and deacylation mechanism and kinetics of
                 penicillin {G} reaction with \bioname{Streptomyces}
                 {R61 DD}-peptidase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1685--1697",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 April 2020",
}

@Article{Chen:2020:SCC,
  author =       "Xin Chen and Zexing Qu and Bingbing Suo and Jiali
                 Gao",
  title =        "A self-consistent {Coulomb} bath model using density
                 fitting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1698--1708",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 May 2020",
}

@Article{Tian:2020:MDM,
  author =       "Jiamei Tian and Haiyan Yuan and Jingping Zhang",
  title =        "Mechanistic details of metal-free cyclization reaction
                 of organophosphorus oxide with alkynes mediated by
                 2,6-lutidine and {Tf$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1709--1717",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 April 2020",
}

@Article{Wang:2020:HAT,
  author =       "Jun Wang and Bo Durbeej",
  title =        "How accurate are {TD--DFT} excited-state geometries
                 compared to {DFT} ground-state geometries?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1718--1729",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 April 2020",
}

@Article{Mahajan:2020:EMC,
  author =       "Subhamoy Mahajan and Tian Tang",
  title =        "Erratum: {``Martini Coarse-Grained Model for
                 Polyethylenimine'' [J. Comput. Chem. 2019, {\bf 40},
                 607--618, DOI: 10.1002/jcc.25747]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1730--1734",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  note =         "See \cite{Mahajan:2019:MCG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2020",
}